KEIJI
MOROKUMA PUBLICATION LIST (PRESENT-1958)
(Updated October 23, 2006)
IN PRESS
PUBLISHED
602. C. She, J. Guo, S. Irle, K. Morokuma,. D. L. Mohler, F. Odobel, J. T. Hupp, and T. Lian, Comparison of Interfacial Electron Transfer Through Carboxylate and Phosphonate Anchoring Groups, J. Phys. Chem., in press.
601. T. Nowroozi-Isfahani, D. G. Musaev, K. Morokuma and M. R. Gagne, Density Functional Study of Platinum(II)-Mediated Bicyclization of 1,6-Dienyphenols, Organometallics, in press.
600. A. Q. Hernandez, Y.-Y. Lee, T.-P. Huang, W.-C. Pan, J. J.-M. Lin, P. Bobadova-Parvanova, K. Morokuma, P. C. Samartzis and A. M. Wodtke, Dissociative photoionization of ClN3 using high-resolution synchrotron radiation: The N-Cl bond energy in ClN3, Int. J. Mol. Spec. in pres.
599. G, Zheng, Z, Wang, S, Irle, and K, Morokuma, Quantum chemical molecular dynamics study of “shrinking” of hot giant fullerenes, J. Nanosci. Nanotechn. 7, 1662-1669 (2007).
598. D. G. Musaev, P. Bobadova-Parvanova, and K. Morokuma, Why Can [(?5-C5MenH5-n)2Ti]2(?2,?2,?2-N2) Complex Not Add H2 Molecule to the Side-on Coordinated N2, while its Zr- and Hf-analogs Can? Insights from Computational Studies. Inorg. Chem. 46, 2709-2715 (2007).
597. M. Tashiro and K. Morokuma, R-matrix calculation of integral and differential cross sections for low-energy electron impact excitations of N2 molecules, Phys. Rev. A, 75, 012720/1-10 (2007).
596. S. Irle, G. Zheng, Z. Wang, and K. Morokuma, Theory-Experiment Relationship of the “Shrinking Hot Giant” Road of Dynamic Self-assembly in Hot Carbon Vapor, Nano, 2, 21-30 (2007).
595. M. Uchiyama, Y. Matsumoto, S. Usui, Y. Hashimoto, and K. Morokuma, Origin of Chemoselectivity of TMP-Zincate Base. Differences between TMP-Zincate and Alkyllithium Reagents: Insights from a DFT Study on Model Systems. Angew. Chem. Int. Ed. 46, 926-929 (2007).
594. D. Quiñonero, K. Morokuma, Y. V. Geletii, C. L. Hill, and D. G. Musaev, A Density Functional Study of Geometry and Electronic Structure of [(SiO4)(MIII)2(OH)2W10O32]4- for M=Mo, Tc, Ru and Rh. J. Mol. Cat. A 262, 227-235 (2007).
593. D. V. Khoroshun, D. G. Musaev and K. Morokuma. Sigma trans promotion effect in transition metal complexes: different trends between the bonding energy and the bond strength, J. Comp. Chem. 28, 423-441 (2007).
592. H. A. Witek, G. Zheng, S. Irle, B. de Jong and K. Morokuma, Modelling carbon nanostructures with the self-consistent charge density-functional tight-binding method: Vibrational spectra and electronic structure of C28, C60, and C70. J. Chem. Phys. 125, 214706/1-15 (2006).
591. G. Zheng, Z. Wang, S. Irle, and K. Morokuma, The Origin of Linear Relationship between CH2/NH/O Binding Energy to SWCNT and Sidewall Curvature: Armchair Nanotubes, J. Am. Chem. Soc. 128, 15117-15126 (2006).
590. T. Vreven, and K. Morokuma, Hybrid Methods: ONIOM(QM:MM) and QM/MM, in Ann. Rep. Comp. Chem. (Ed. D. Spellmeyer, Elsevier), Vol. 2, pp. 35-52 (2006).
589. S. Mori, T. Vreven, and K. Morokuma, Transition States of BINAP-Rhodium(I)-catalyzed Asymmetric Hydrogenation. Theoretical Studies on the Origin of the Enantioselectivity. Chem. Asian J.1, 391-403 (2006).
588. K. Morokuma, Q. Wang and T. Vreven, Performance evaluation of three-layer ONIOM method: Case study for a zwitterionic peptide, J. Chem. Theo. Comp. 2, 1317-1324 (2006).
587. B. F. Yates, H. Basch, D. G. Musaev and K. Morokuma, The Reaction of H2 with a Binuclear Zirconium Dinitrogen Complex – Evaluation of Theoretical Models and Hybrid Approaches, J. Chem. Theo. Comp. 2, 1298-1316 (2006).
586. P. Bobadova-Parvanova, Q. Wang, D. Quinonero-Santiago, K. Morokuma and D. G. Musaev, Does Dinitrogen Hydrogenation Follow via Different Mechanism on [(h5-C5Me4H)2Zr]2(m2,h2,h2-N2) and {[PhP(CH2SiMe2NSiMe2CH2)2]Zr}2(m2,h2,h2-N2) Complexes? A Computational Study. J. Am. Chem. Soc. 128, 11391-11403 (2006).
585. B. Botar, Y. V. Geletii, P. Kšgerler, D. G. Musaev, K. Morokuma, I. A. Weinstock and C. L. Hill, I. A. Weinstock, The True Nature of the Diiron(III) g-Keggin Structure in Water. Catalytic Aerobic Oxidation and Chemistry of an Unsymmetrical Trimer, J. Am. Chem. Soc. 128, 11268-11277 (2006).
584. M. Tashiro, K. Morokuma and J. Tennyson, R-matrix calculation of differential cross sections for low-energy electron collisions with ground and electronically excited O2 molecules, Phys. Rev. A 74, 022706/1-8 (2006).
583. S. Irle, Z. Wang, G. Zheng, K. Morokuma and M. Kusunoki, Theory And Experiment Agree: SWNT Caps Grow Catalyst-Free with Chirality Preference on SiC, J. Chem. Phys. 125, 044702/1-5 (2006).
582. R. Prabhakar, K. Morokuma and D. G. Musaev, A DFT Study of the Mechanism of Ni Superoxide Dismutase (NiSOD): Role of the Active Site Cysteine-6 Residue in the Oxidative Half-Reaction, J. Comp. Chem., 27, 1438-1445 (2006),
581. N. Yoshikai, M. Yamanaka, I. Ojima, K. Morokuma and E. Nakamura, Bimetallic Synergism in Alkyne Silylformylation Catalyzed by Cobalt-Rhodium Mixed Metal Cluster. Organometallics, alt-Rhodium Mixed-Metal Cluster, Organometallics, 25, 3867-3875 (2006).
580. R. Prabkahar, K. Morokuma, C. L. Hill and D. G. Musaev, Insights into the Mechanism of Selective Olefin Epoxidation Catalyzed by [g-(SiO4)W10O32H4]4-. A Computational Study, Inorg. Chem., 45, 5703-5709 (2006).
579. S. Irle, G. Zheng, Z. Wang and K. Morokuma, The C60 Formation Puzzle “Solved”: QM/MD Simulations Reveal the Shrinking Hot Giant Road of the Dynamic Fullerene Self-Assembly Mechanism. J. Phys. Chem. B, 110, 14531-14545 (2006).
578. Y. Ji, P. Bobadova-Parvanova, C. Larson,
P. Samartzis, K. Morokuma, J. J.-M. Lin, T.-T. Ching, C. Chadhuri, S.-H. Lee
and A. M. Wodtke, The heat of formation of chlorine-isocyanate
and the relative stability of isoelectronic molecules: an experimental and
theoretical study. J. Chem. Phys., 124, 241106/1-5
(2006).
577. M. Uchiyama, Y. Matsumoto, D. Nobuto, T. Furuyama, T. Ohwada, K.
Yamaguchi, and K. Morokuma, Structure and Reaction Pathway of TMP-Zincate
(R2Zn(TMP)Li): Amido Base or Alkyl Base., J. Am. Chem. Soc., 128,
8748-8750 (2006).
576. R. Prabhakar,
T. Vreven, M. Frisch, K. Morokuma and D. G. Musaev, Is Protein Surrounding
the Active-Site Critical for Hydrogen Peroxide Reduction
by Selenoprotein Glutatione Peroxidase (GPx)? An ONIOM Study, J. Phys. Chem.
B. 110, 13608-13613 (2006).
575. R. Casadesśs, O. Vendrell, M. Moreno, J.
M. Lluch, and K. Morokuma, On the intramolecular proton transfer of 3-hydroxyflavone
in the first singlet excited state. A theoretical study., Chem. Phys. 325,
243-250 (2006).
574. T. Nowroozi-Isfahani, D. G. Musaev, K. Morokuma
and E. Rosenberg, Computational Studies of Nucleophilic Attack and Protonation
of Electron-Deficient Benzoheterocycle Triosmium Clusters, Inorg. Chem., 45,
4963-4973 (2006).
573.
R. Prabhakar, K. Morokuma, and D. G. Musaev, Peroxynitrite
Reductase Activity of Glutathione Peroxidase (GPx): A Computational Study,
Biochem., 45, 6967-6977 (2006).
572.
C. L. Hill, T. M. Anderson, J. W. Han, D. A. Hillesheim, Y. V. Geletii,
N. M. Okun, R. Cao, B. Botar, D. G. Musaev, and K. Morokuma, New complexes
and materials for O2- based oxidations, J. Mol. Cat. A.,
251, 234-238 (2006).
571. M. Tashiro, K. Morokuma, and J. Tennyson,
R-matrix calculation of electron collisions with electronically excited O2
molecules, Phys. Rev. A, 73, 052707/1-8 (2006).
570. T. Vreven, K. S. Byun, I. Kom‡romi, S. Dapprich,
J. A. Montgomery Jr., K. Morokuma, and M. J. Frisch, Combining Quantum Mechanics
Methods with Molecular Mechanics Methods in ONIOM, J. Chem. Theo. Comp., 2,
815-826 (2006).
569. A. J. Midey, A. I. Fernandez, A. A. Viggiano,
P. Zhang and K. Morokuma, Ion Chemistry of NOO+,
J. Chem. Phys. 124, 114313/1-8 (2006).
568. T. Vreven M. J. Frisch, Ko, N. Kudin, H.
B. Schlegel, and K. Morokuma, Geometry Optimization with QM/MM Methods II:
Explicit Quadratic Coupling, Mol. Phys. 104, 701-714 (2006).
567. S. Irle, Z. Wang, G. Zheng,
M. Elstner, K. Morokuma, and M. Kusunoki, High-T Quantum Chemical Molecular Dynamics And Experiment
Agree: SWNT Caps Grow Catalyst-Free with
Chirality Preference on SiC Surfaces, Reprints of Symposia - American
Chemical Society, Division of Fuel Chemistry, 51, 264-265 (2006).
566. J. Zhang, P. Zhang, Y. Chen, K. Yuan,
S. A. Harich, X. Wang, Z.
Wang,
X. Yang,
K. Morokuma, A. M. Wodtke, An experimental and theoretical study
of ring closing dynamics in HN3, Phys. Chem. Chem. Phys. 8, 1690-1696
(2006).
565. Y. Wang, G. Zheng, K. Morokuma, Y. V Geletii,
C. L. Hill, and D. G. Musaev, Density Functional Study of the Roles of Chemical
Composition of Di-Transition-Metal-Substituted g-Keggin Polyoxometalate Anions, J. Phys. Chem. B, 110,
5230-5237 (2006).
564. G. Zheng, S. Irle, and K. Morokuma, Fe/C Interactions During SWNT
Growth with C2 Feedstock Molecules: A Quantum Chemical Molecular
Dynamics Study, J. Nanosci. Nanotechn., 6, 1259-1270 (2006).
563. A. J. Midey, A. A. Viggiano, P. Zhang, S.
Irle and K. Morokuma, A study of the reaction of N+ with O2:
Experimental quantification of NO+ (a 3Ś+) produced (298-500 K) and computational
study of the overall reaction pathways, J. Phys. Chem., A, 110, 3080-3086
(2006).
562. P. Bobadova-Parvanova, D. Quinonero, K.
Morokuma, and D. G. Musaev, Theoretical Study of the Structure and Properties
of [(h5-C5Me4H)2Zr]2(m2,h2,h2-N2),
J. Chem. Theo. Comp., 2, 336-341 (2006).
561. D. Qui–onero, Y. Wang, K. Morokuma, L. A.
Khavrutskii, B. Botar, Y. V. Geletii , C. L. Hill, and D. G. Musaev, The role
of the central atom in structure and reactivity of polyoxometalates with adjacent
d-metal sites. Computational and experimental study of g-[(Xn+O4)Ru2(OH)2W10O30](8-n)-,
X = AlIII, SiIV, PV and SVI. J.
Phys. Chem. B, 110, 170-173 (2006).
560. D. G. Musaev, T. Nowroozi-Isfahani, K. Morokuma,
J. Abedin, E. Rosenberg and K. I. Hardcastle, Experimental and Computational
Studies of Nucleophilic Attack, Tautomerization and Hydride Migration in Benzoheterocycle
Triosmium Clusters, Organometallics, 25, 203-213 (2006).
559. R A. Kwiecień, I. V. Khavrutskii,
D. G. Musaev, K. Morokuma, R. Banerjee and P. Paneth, Computational
Insights into the Mechanism of Radical Generation in B12‑dependent
Methylmalonyl-CoA Mutase, J. Am. Chem. Soc. 128, 1287-1292 (2006).
558. R. Prabhakar, M. Li, D. G. Musaev, K.
Morokuma, D. E. Edmondson, A Density Functional Theory (DFT) study of the
spin forbidden dioxygen activation in Monoamine Oxidase (MAO B), Flavins and
Flavoproteins (T. Nishino, R. Miura, M. Tanokura, K. Fukui, Eds), pp.127-131,
ArchiTect, Inc. Tokyo (2005)
557. J. Liu and K. Morokuma, Ab initio potential
energy surfaces of O2(X, a1Dg, b) + O2(X, a1Dg, b): Mechanism of quenching
of O2 (a1Dg). J. Chem. Phys. 123, 204319/1-10 (2005)
556. D. G. Musaev, T. Nowroozi-Isfahani, K.
Morokuma and E. Rosenberg, Computational Studies of the Energetics and Reaction
Pathways of Molecular Transformations of Benzoheterocycles on Triosmium Clusters.
Organometallics, 24, 5973-5982 (2005)
555. P. Bobadova-Parvanova, Q. Wang, K. Morokuma and D. G. Musaev, How Many Methyl Groups in [(h5-C5MenH5-n)2Zr]2(m2,h2,h2-N2) Are Needed for Dinitrogen Hydrogenation? A Theoretical Study. Angew. Chem. Int. Ed. 44, 7101-7103 (2005).
554. S. Irle, G. Zheng, M. Elstner, K. Morokuma, High-Temperature Quantum Chemical Molecular Dynamics Simulations of Carbon Nanostructure Self-Assembly Processes, pp. 875-889, in “Theory and Applications of Computational Chemistry: The First 40 Years”, Ed. C. E. Dykstra, G. Frenking, K. S. Kim, G. E. Scuseria, Elsevier, 2005.
553. J. M. Gonzales, D. G. Musaev, and K. Morokuma, ThTheoretical Studies of Oxidative Addition of E-E Bonds (E = S, Se and Te) to Pd(0) and Pt(0) Complexes, Organometallics 24, 4908-4914 (2005),
552. H. A. Witek, A. Stradomska and K. Morokuma, Modeling vibrational spectra using the self-consistent charge density functional tight-binding method. II. Infrared spectra. J. Theo. Comp. Chem. 4, 639-655 (2005).
551. E. Malolepsza, H. A. Witek and K. Morokuma, Accurate vibrational frequencies using the self-consistent density functional tight-binding method, Chem. Phys. Lett. 412 237-243 (2005) .
550. R. Prabhakar, T. Vreven, K. Morokuma and D. G. Musaev, Elucidation of the Mechanism of Selenoprotein Glutathione Peroxidase (GPx) Catalyzed Hydrogen Peroxide Reduction by Two Glutathione Molecules: A Density Functional Study, Biochem. 44, 11864-11871 (2005).
549. T. M. Anderson, R. Cao, E. Slonkina, B. Hedman, K. O. Hodgson, K. I. Hardcastle, W. A. Neiwert, S. Wu, M. L. Kirk, S. Knottenbelt, E. C. Depperman, D. G. Musaev, K. Morokuma, and Craig L. Hill, A Palladium-Oxo Complex. Stabilization of This Proposed Catalytic Intermediate by an Encapsulating Polytungstate Ligand, J. Am. Chem. Soc. 127, 11948-11949 (2005).
548. S. Mori, M. Uerdingen, N. Krause and K. Morokuma, Elucidation of the Mechanism of the 1,6-Cuprate Addition to Acceptor-Substituted Enynes via 13C Kinetic Isotope Effects: Experimental and Theoretical Studies, Angew. Chem. 44, 4715-4719 (2005).
547. G. Zheng, S. Irle and K. Morokuma, Performance of the DFTB Method in Comparison to Hybrid DFT and Semiempirical Methods for C20-C86 Fullerene Isomers, Chem. Phys. Lett. 412, 210-216 (2005).
546. X. Feng, R. Vidic, E . Borguet, S. Irle, H. Witek, and K. Morokuma, Extreme Sensitivity of Ammonia Interaction with Single Walled Carbon Nanotube Bundles to the Presence of Defect Sites and Functionalities, J. Am. Chem. Soc. 127, 10533- 10538 (2005).
545. H. M. T. Nguyen, A. Dutta, K. Morokuma and M. T. Nguyen, Electronic Structure of 1,3,5-Triaminobenzene Trication, 1,3,5-Triimidylbenzene and Related Triradicals: Doublet versus Quartet Ground State, J. Chem. Phys., 122, 154308/1-11 (2005).
544. D. G. Musaev, and K. Morokuma, Transition Metal Catalyzed s-bond Activation and Formation Reactions, in“ Topics in Organometallic Chemistry. Volume 12: Theoretical Aspects of Transition Metal Catalysis”, Ed.: G. Frenking, Springer, pp.1-30, 2005
543. T. Nowroozi-Isfahani, D. G. Musaev, F. McDonald and K. Morokuma, Density Functional Study of Mo-Carbonyl-Catalyzed Alkynol Cycloisomerization: Comparison with W-Catalyzed Reaction, Organometallics, Organometallics, ASAP (2005).
542. B. Botar, Y. V. Geletti, P. Kögerler, D. G. Musaev, K. Morokuma, I. A. Weinstein and C. L. Hill, Asymmetric terminal ligation on substituted sites in a disorder-free Keggin ion, [b-SiFe2W10O36(OH)2(H2O)Cl]5-, Dalton Trans. 2017-2021 (2005).
541. D. Quiñonero, K. Morokuma, D. G. Musaev, R. Mas-Ballesté, L. Que, Jr.,Metal-Peroxo vs Metal-Oxo Oxidants in Non-Heme Iron-Catalyzed Olefin Oxidations: Computational and Experimental Studies on the Effect of Water, J. Am. Chem. Soc., 127, 6548-6549 (2005).
540. R. Prabhakar, K. Morokuma, and D. G. Musaev, A Comparative Study of Various Computational Approaches in Calculating the Structure of Pyridoxal 5'-Phosphate (PLP)-Dependent b-Lyase Protein. The Importance of Protein Environment. J. Comp. Chem. 26, 443-446 (2005). .
539. S. Irle, G. Zheng, H. Witek, K. Morokuma, M. Elstner, Density functional tight binding (DFTB) method and its application to molecular dynamics simulation of formation of fullerenes and carbon nanotubes. Preprints of Symposia - American Chemical Society, Division of Fuel Chemistry, 50, 50-53 (2005).
538. V. P. Ananikov, R. Szilagyi D. G. Musaev, and K. Morokuma, Can Steric Effect Induce the Mechanism Switch in the Rhodium Catalyzed Imines Boration Reaction? A Density Functional and ONIOM Study, Organometallics, 24, 1938-1946 (2005).
537. J. Liu, P. Zhang, K. Morokuma, and R. D. Sharma, A new mechanism for the production of highly vibrationally excited OH in the mesosphere. An ab initio study of the reactions of O2 ( and ) + H, J. Chem. Phys., 122, 104315/1-104315/7 (2005)
536. D. Babikov, B. K. Kendrick, P. Zhang and K. Morokuma, Cyclic-N3: II. Significant geometric phase effects in the vibrational spectra. J. Chem. Phys., 122, 044315/1-044315/20 (2005)
535. V. P. Ananikov, D. G. Musaev, and K. Morokuma, Theoretical Insight into the C-C Coupling Reactions of the Vinyl, Phenyl, Ethynyl and Methyl Complexes of Palladium and Platinum. Organometallics, 24, 715-723 (2005).
534. I. V. Khavrutskii, D. G. Musaev and K. Morokuma, Cooperative Pull and Push Effects on the O-O Bond Cleavage in Acylperoxo Complexes of [(Salen)Mn(III)L]: How to Ensure Formation of Mn(V)oxo Species. Inorg. Chem., 44, 306-315 (2005).
533. G. Zheng, S. Irle, M. Elstner, and K. Morokuma, Towards Formation of Buckminsterfullerene C60 in Quantum Chemical Molecular Dynamics, J. Chem. Phys., 122, 014708/1-014708/7 (2005).
532. P. Zhang, K. Morokuma and A. M. Wodtke, High level ab initio studies of unimolecular dissociation of the ground state N3 radical, J. Chem. Phys., 122, 014106/1-014106/11 (2005).
531. T. M. Anderson, W. A. Neiwert, M. L. Kirk, P. M. B. Piccoli, A. J. Schultz, T. F. Koetzle, D. G. Musaev, K. Morokuma, R. Cao and C. L. Hill, A Late-Transition Metal-Oxo Complex, O=Pt(H2O)L2, L = [PW9O34]9-, Science, 306, 2074-2077 (2004).
530. D. G. Musaev, K. Morokuma, Y. V. Geletii, and C. L. Hill, Computational modeling of di- transition metal substituted _-Keggin polyoxometalate anions. Structural refinement of the protonated divacant lacunary silicodecatungstate. Inorg. Chem., 43, 7702-7708 (2004).
529. S. Popovic, A. J. Midey, S. Williams, A. Fernandez, A. A. Viggiano, P. Zhang and K. Morokuma, Ion-Molecule Rate Constants and Branching Ratios for the Reaction of N3+ + O2 from 120 to 1400 K, J. Chem. Phys., 121, 9481-9488 (2004).
528. D. Babikov, P. Zhang and K. Morokuma, Cyclic-N3: I. An accurate potential energy surface for the ground doublet electronic state up to the energy of the 2A2/2B1 conical intersection. J. Chem. Phys., 121, 6743-6749 (2004).
527. H. A. Witek and K. Morokuma, Systematic study of vibrational frequencies calculated with the self-consistent charge density-functional tight-binding method. J. Comp. Chem., 25, 1858-1864 (2004).
526. H. A. Witek, K. Morokuma and A. Stradomska, Modeling vibrational spectra using the self-consistent charge density functional tight-binding method. I. Ramam spectra. J. Chem. Phys., 121, 5171-5178 (2004).
525. H. A. Witek, S. Irle and K. Morokuma, Analytical second-order geometrical derivatives of energy for the self-consistent-charge density-functional tight-binding (SCC-DFTB) method, J. Chem. Phys., 121, 5163-5170 (2004).
524. M. Hoffmann. I. V. Khavrutsukii, D. G. Musaev and K. Morokuma, The Protein Effects on the O2 Binding to the Active Site of the Methane Monooxygenase: ONIOM Studies, Int. J. Quant. Chem., 99, 972-980 (2004).
523. R. Prabhakar, D. G. Musaev, I. V. Khavrutskii, and K. Morokuma, Does the Active Site of Mammalian Glutathione Peroxidase (GPx) Contain Water Molecules? An ONIOM Study, J. Phys. Chem. B, 108, 12643-12645 (2004).
522. K. Fukuzawa, T. Matsushita and K. Morokuma, Ab initio Potential Energy Surfaces of the Ion-Molecule Reaction: C2H2 + O+, J. Chem. Phys., 121, 3117-3129 (2004).
521. I. V. Khavrutsukii, D. G, Musaev and K. Morokuma, Epoxidation of Unfunctionalyzed Olefins by Mn(Salen) Catalyst Using Organic Peracids as Oxygen Source. A Theoretical Study, Proc. Nat. Acad. Sci., 101, 5743-5748 (2004).
520. S. Re and K. Morokuma, ONIOM Study of the Reaction OH– with Polychlorinated Hydrocarbons CH4-nCln (n=2~4), Theo. Chem. Acc., 112, 59-67 (2004).
519. S. J. Mo, T. Vreven, B. Mennucci , K. Morokuma and J. Tomasi, Theoretical study of the SN2 reaction of Cl-(H2O) + CH3Cl using the ONIOM-PCM method, Theo. Chem. Acc., 111, 151-161 (2004).
518. S. Irle and K. Morokuma, The Role of Integrated Methods in Nanoscale Quantum Chemistry, in “Dekker Encyclopedia of Nanoscience and Nanotechnology”, Eds: J. A. Schwarz, C. Contescu and K. Putyera, Marcel-Dekker, 2004, pp. 1467-1481.
517. G. Zheng, S. Irle, M. Elstner, and K. Morokuma, Quantum Chemical Molecular Dynamics Study of Fullerene Formation from Open-Ended Carbon Nanotubes, J. Phys. Chem. A, 108, 3182-3194 (2004).
516. I. V. Khavrutskii, R. R. Rahim, D. G. Musaev and K. Morokuma, Axial Ligand as a Mechanistic Switch of the O-O Bond Activation in Acylperoxo Complexes of [(Salen)MnIIIL]: MnIV versus MnV Oxo Species, J. Phys. Chem. B, 108, 3845-3854 (2004).
515. S. Mori, E. Nakamura and K. Morokuma, Mechanism of Addition of Organocuprates to Alkynyl Carbonyl Compounds. A Mechanistic Bridge between Carbocupration and Conjugate Addition, Organometallics, 23, 1081-1088 (2004).
514. S. Williams, W. B. Knighton, A. J. Midey, A. A. Viggiano, S. Irle, Q. Wang and K. Morokuma, Oxidation of Alkyl Ions, CnH2n+1+ (n=1-5), in Reactions with O2 and O3 in the Gas Phase, J. Phys. Chem. A, 108, 1980-1989 (2004).
513. S. Irle, G. Zheng, M. Elstner, and K, Morokuma, From C2 Molecules to Self-Assembled Fullerenes in Quantum Chemical Molecular Dynamics. Nano Letters, ASAP (2003).
512. D. Quinonero, D. G. Musaev, and K. Morokuma, Theoretical Studies of the Complex [(BPMEN)Fe(II)(NCCH3)2]2+, Precursor of Non-Heme Iron Catalysts for Olefin Epoxidation and Cis-Dihydroxylation, Inorg. Chem., 42, 8449-8455 (2003).
511. I. V. Khavrutskii, D. G. Musaev and K. Morokuma, New Insights into the Structure and Reactivity of Acylperoxo Complexes in Kochi-Jacobsen-Katsuki Catalytic System. A Density Functional Study, J. Am. Chem. Soc., 125, 13879-13889 (2003).
510.
T. Kudo, S. Akiba, Y. Kondo, H. Watanabe, T. Vreven and K. Morokuma
, Ab initio Study of the Effect of Hetero Atoms and Bulky Substituents on
the Strain Energies of Cyclosilanes, Organometallics, 22, 4721-4724 (2003).
509. M. Kuno, S. Hannongbua and K. Morokuma, Theoretical Investigation on Nevirapine and HIV-1 Reverse Transcriptase Binding Site Interaction Based on ONIOM Method, Chem. Phys. Lett., 380, 456-463 (2003).
508. H. Fukaya and K. Morokuma, A Theoretical Study of the Mechanism of Selective Fluorination of Saturated Hydrocarbons by Molecular Fluorine. Participation of CHCl3 Solvent Molecules in the Ionic Process, J. Org. Chem. 68, 8170-8178 (2003).
507. T. Hirano, T. Oi, H. Nagao and K. Morokuma, Regulation of Geometry around Ruthenium Center of Bis(2-pyridinecarboxylato) Complexes by Nitrosyl Moiety: Syntheses, Structures and Theoretical Studies, Inorg. Chem., 42, 6575-6583 (2003).
506. P. Zhang, G. S. Tschumper, S. Irle and K. Morokuma, Ab initio theoretical studies of potential energy surfaces for the photodissociation of the vinyl radical. I. state dissociation, J. Chem. Phys., 119, 6524-6538 (2003).
505. H. Zuilhof and K. Morokuma, Copper(II) Diamino Acid Complexes: Copper(II) Diamino Acid Complexes: Quantum Chemical Computations Regarding Diastereomeric Effects on The Energy of Complexation, Org. Lett., 5, 3081-3084 (2003).
504. W. Eisfeld and K. Morokuma, Theoretical study of the potential stability of the peroxo nitrate radical (ONOO), J. Chem. Phys., 119, 4682-4688 (2003).
503. D. V. Khoroshun, A. Inagaki, H. Suzuki, S. F. Vyboischikov, D. G. Musaev, and K. Morokuma, Versatile and cooperative reactivity of a triruthenium polyhydride cluster. A computational study. J. Am. Chem. Soc. 125, 9910-9911 (2003).
502. K. Morokuma, ONIOM and Its Applications to Material Chemistry and Catalyses, Bull. Kor. Chem. Soc., 24, 797-801 (2003)
501. N. Hanson, A. M. Wodlke, A. V. Komissarov, Q. Wang, K. Morokuma, and M. C. Heaven, Ion Dissociation Dynamics of the Chloride Azide Cation (ClN3+) Investigated by Velocity Map Imaging, J. Chem. Phys., 118, 10485-10493 (2003).
500. J. Moc, D. G. Musaev and K. Morokuma, Activation and Adsorption of Multiple H2 Molecules on Pd5 Cluster. A Density Functional Study, J. Phys. Chem. A, 107, 4929-4939 (2003).
499. P. R. Westmoreland, P. A. Kollman, A. M. Chaka, P. T. Cummings, K. Morokuma, M. Neurock, E. B. Stechel, and P. N. Vashishta, "Applying Molecular and Materials Modeling", Kluwer Academic Publishers, Dordrecht, Netherland (2002)
498. T. Kerdcharoen and K. Morokuma, Combined QM/MM Simulation of Ca2+/Ammonia Solution Based on the ONIOM-XS Method: Octahedral Coordination and Implication to Biology, J. Chem. Phys., 118, 8856-8862 (2003).
497. T. Vreven and K. Morokuma, Investigation of the S0 Æ S1 Excitation in Bacteriorhodopsin with the ONIOM(MO:MM) Hybrid Method, Theo. Chem. Acc., 109, 125-132(2003).
496. S. Ilieva, B. Galabov, D. G. Musaev and K. Morokuma, Computational study of the aminolysis of 2-benzoxazolinone, J. Org. Chem., 68, 3406-3412 (2003).
495. I. V. Khavrutskii, D. G. Musaev and K. Morokuma, Structure, Stability, Electronic and NMR Properties of Various Oxo- and Nitrido- Derivatives of [L(Salen)Mn(III)]+, where L=None and Imidazole. A Density Functional Study, Inorg. Chem., 42, 2606-2621 (2003).
494. A. Inagaki, D. G. Musaev, T. Toshifumi, H. Suzuki, and K. Morokuma, Skeletal Rearrangement in the Trinuclear nido-Ruthenacyclopentadiene Complexes: Theoretical and Experimental Studies, Organometallics, 22, 1718-1727 (2003).
493. J. E. Stevens, M. S. Kaufman, and K. Morokuma, Molecular Orbital Study of Mechanisms of the Reactions of Alkyl Bromides with O (3P) Atoms, J. Chem. Phys., 118, 6964-6973 (2003).
492. T. Vreven, K. Morokuma, Ö. Farkas, H. B. Schlegel and M. J. Frisch, Geometry optimization with QM/MM, ONIOM, and other combined methods. I. Microiterations and constraints, J. Comp. Chem., 24, 760-769 (2003).
491. S. Irle, G. Zheng, M. Elstner, and K. Morokuma, Formation of Fullerene Molecules from Carbon Nanotubes: A Quantum Chemical Molecular Dynamics Study, Nano Letters, ASAP
490. G. S. Tchumper, M C. Heaevn and K. Morokuma, Concerning the Stability of Dichlorodiazene, Chem. Phys. Lett., 370, 418-424 (2003).
489. S. Ilieva, B. Galabov, D. G. Musaev, K. Morokuma and H. F. Schaefer, Computational Study of Aminolysis of Esters. The Reaction of Methylformate with Ammonia, J. Org. Chem., 68, 1496-1502 (2003).
488. G. A. Rickard, P. B. Karadakov, G. A. Webb and K. Morokuma, Calculation of NMR Chemical Shifts in Carbohydrates with ONIOM: A Study of the Conformers of b-D-Glucopyranose, J. Phys. Chem. A, 107, 292-300 (2003).
487. D. V. Khoroshun, K. Warncke, S.-C. Ke, D. G. Musaev and K. Morokuma, Internal degrees of freedom, structural motifs, and conformational energetics of 5'-deoxyadenosyl radical: Implications for function in adenosylcobalamin-dependent enzymes. A computational study. J. Am. Chem. Soc., 125, 570-579. (2003).
486. P. Zhang and K. Morokuma, Ab initio molecular orbital study of the weak transition of the vinyl radical, Chem. Phys. Lett., 367, 482-488 (2003).
485. S. Irle, A. Mews, and K. Morokuma, Theoretical study of structures and Raman spectra for models of carbon na notubes in their pristine and oxidized form, J. Phys. Chem. A, 106, 11973-11980 (2002).
484. D. G. Musaev, H. Basch and K. Morokuma, The N(N Triple Bond Activation by the Transition Metal Complexes, in F. Maseras and A. Lledos, Ed., Computational Modeling of Homogeneous Catalysis, Kluwer (2002), pp. 325-361.
483. W. Eisfeld and K. Morokuma, Theoretical study of the photoelectron spectrum of NO3 and the excited states of NO3+. Part I: Electronic spectrum, J. Chem. Phys., 117, 4361 (2002).
482. G. S. Tschumper and K. Morokuma, Gauging the Applicability of ONIOM(MO:MO) Methods to Weak Chemical Interact ions in Large Systems: Hydrogen Bonding in Alcohol Dimers, J. Mol. Str. (Theochem), 592, 137-147. (2002).
481. G. S. Tschumper, M. C. Heaven and K. Morokuma, An ab initio Excursion on the Lowest 18 Electronic Surfaces o f the NCl + NCl System: Some Insight into the Long-Range Self-Quenching Pathways of the First Excited State of NCl, J. P hys. Chem. A, 106, 8453-8460 (2002).
480. H. Basch, D. G. Musaev, and K. Morokuma, The Density Functional Studies of the Electronic and Geometric Stru ctures of Pt3+, Pt3O+, Pt3O2+ and Pt3CH4+, J. Mol. Str. (Theochem), 586, 35-46 (2002).
479. K. Morokuma, New Challenges in Quantum Chemistry -- Quests for Accurate Calculations for Large Molecular Systems, Phil. Trans. R. Soc. Lond. A, 360, 1149 (2002).
478. T. Vreven and K. Morokuma, The Prediction of the Dissociation Energy of Hexaphenylethane Using the ONIOM(MO:MO:MO) Method. J. Phys. Chem. A, 101, 6167 (2002).
477. T. Kerdcharoen and K. Morokuma, ONIOM-XS: An Extension of ONIOM Method for Molecular Simulation in Condensed Phase, Chem. Phys. Lett, 355, 257-262 (2002).
476. Y. Sheng, D. G. Musaev, K. S. Reddy, F. E. McDonald and K. Morokuma, Computational studies of tungsten-catalyzed endo-selective cycloisomerization of 4-pentyn-1-ol, J. Am. Chem. Soc., 124, 4149-4157 (2002).
475. D. G. Musaev, H. Basch and K. Morokuma, Theoretical Study of the Mechanism of Alkane Hydroxylation and Ethylene Epoxidation Reactions Catalyzed by Diiron Bis-oxo Complexes. The Effect of Substrate Molecules, J. Am. Chem. Soc., 124, 4135-4148 (2002).
474.
V. P. Ananikov, D. G. Musaev, and K. Morokuma,
Vinyl-Vinyl Coupling on Late Transition Metals through C-C Reductive Elimination
Mechanism. A Computational Study, J. Am. Chem. Soc., 124, 2839-2852 (2002).
473. Z. Liu, M. Torrent and K. Morokuma, A Molecular Orbital Study of Zn(II)-Catalyzed Alternating Copolymerization of Carbon Dioxide with Epoxide, Organometallics, 21, 1056-1071 (2002).
472.
D V. Khoroshun, D. G. Musaev, K. Morokuma, Sigma trans promotion effect
in transition metal complexes: a manifestation of the composite nature of
binding energy, Mol. Phys., 100, 523-532
(2002).
471. R. K. Szilagyi, D. G. Musaev and K. Morokuma, Hydrogen Scrambling in [(C5Me5)Os(dmpm) CH3H]+. A Density Functional and ONIOM Study, Organometallics, 21, 555-564 (2002).
470. S. Irle, Y. Rubin, and K. Morokuma, An ONIOM Study of Ring Opening and Metal Insertion Reactions with Derivatives of C60: Role of Aromaticity in the Opening Process, J. Phys. Chem. A, 106, 680-688 (2002).
469.
M. Torrent, T. Vreven, D. G. Musaev, K. Morokuma, Ö. Farkas and
H. B. Schlegel, Effects of the Protein Environment on the Structure and Energetics
of Active Sites of Metalloenzymes. ONIOM Study of Methane Monooxygenase and
Ribonucleotide Reductase. J. Am. Chem. Soc. 124, 192-193 (2002).
468. M. Torrent, D. G. Musaev, H. Basch and K. Morokuma, Computational Studies of Reaction Mechanisms of Methane Monooxygenase and Ribonucleotide Reductase, J. Comp. Chem., 23, 59-76 (2002).
467.
M. Torrent,. K. Mogi,. H. Basch, and
K. Morokuma, A Density Functional Study of Possible Intermediates of the Reaction
of Dioxygen Molecule with Non-heme Iron Complexes. I. N-side versus O-side
Mechanism with Water-Free Model, J. Phys. Chem. B, 105, 8616-8628 (2001).
466.
H. Basch, D. G. Musaev, and K. Morokuma, A Density
Functional Study of the Completion of the Methane Monooxygenase Catalytic
Cycle. Methanol Complex to MMOH Resting State, J. Phys. Chem. B, 105, 8452-8460 (2001).
465. K. Fukuzawa, T. Matsushita, K. Morokuma, D. J. Levandier, Y. Chiu, R. A. Dressler, E. Murad, A. Midey, S. Williams, and A. A. Viggiano, An ab initio and experimental study of vibrational effects in low energy O+ + C2H2 charge-transfer collisions, J. Chem. Phys., 115, 3184-3194 (2001).
464. K. Morokuma, D. G. Musaev, T. Vreven, H. Basch, M. Torrent and D. V. Khoroshun, Modeling Reactivities of Metalloenzymes --- Studies on Simple Model Enzymes and New Tool for More Realistic Models, IBM J. Res. & Dev., 45, 367-395 (2001).
463.
S. Re and K. Morokuma, An ONIOM Study of Chemical Reactions in Micro-solvation
Cluster: (H2O)nCH3Cl + OH–(H2O)m
(n+m=1,2), J. Phys. Chem. A, 105, 7185-7197 (2001).
462. T. Vreven, B. Mennucci, C. O. da Silva, K. Morokuma, and J. Tomasi, The ONIOM-PCM method: Combining the hybrid molecular orbital method and the polarizable continuum model for solvation. Application to the geometry and properties of a merocyanine in solution, J. Chem. Phys., 115, 62-72 (2001).
461.
W. Eisfeld and K. Morokuma, Ab initio investigation of the vertical
and adiabatic excitation spectra of NO3, J. Chem. Phys., 114, 9430-9440 (2001).
460.
J. M. Bowman, S. Irle, K. Morokuma, and A. Wodtke, Dipole moments of
highly vibrationally excited HCN: theoretical prediction of an experimental
diagnostic for delocalized states. J. Chem. Phys., 114, 7923-7934 (2001).
459.
M. Torrent, D. G. Musaev K. Morokuma, and H. Basch, A Density
Functional Study of the Activation of Dioxygen by Methane Monooxygenase and
Ribonucleotide Reductase. II. The
Water-Assisted Mechanism, J. Phys. Chem. B, 105, 4453-4463 (2001).
458.
D. V. Khoroshun, D. G. Musaev, T. Vreven and K. Morokuma, Theoretical
Study on Bis(imino)pyridyl-Fe(II) Olefin Poly- and Oligomerization Catalysts.
Dominance of Different Spin States in Propagation and b-hydride
Transfer Pathways, Organometallics, 20, 2007-2026 (2001).
457.
M. Torrent, D. Mansour, E. P. Day, and K. Morokuma, Quantum Chemical
Study on Oxygen-17 and Nitrogen-14 Nuclear Quadrupole Coupling Parameters
of Peptide Bonds in Alpha-Helix and Beta-Sheet Proteins, J. Phys. Chem. A, 105, 4546-4557 (2001).
456. Arakawa, H.; Aresta, M.; Armor, J. N.;
Barteau, M. A.; Beckman, E. J.; Bell, A. T.; Bercaw, J. E.; Creutz, C.; Dinjus,
E.; Dixon, D. A.; Domen, K.; DuBois, D. L.; Eckert, J.; Fujita, E.; Gibson,
D. H.; Goddard, W. A.; Goodman, D. W.; Keller, J.; Kubas, G. J.; Kung, H.
H.; Lyons, J. E.; Manzer, L. E.; Marks, T. J.; Morokuma, K.; Nicholas, K.
M.; Periana, R.; Que, L.; Rostrup-Nielson, J.; Sachtler, W. M. H.; Schmidt,
L. D.; Sen, A.; Somorjai, G. A.; Stair, P. C.; Stults, B. R.; Tumas, W. Catalysis Research of Relevance to Carbon
Management: Progress, Challenges, and Opportunities. Chem. Rev., 101, 953-996 (2001).
455. V. P. Ananikov, D. G. Musaev, and K. Morokuma, Catalytic Triple Bond Activation and Vinyl-Vinyl Reductive Coupling by Pt(IV) Complexes. A Density Functional Study, Organometallics, 20, 1652-1667 (2001).
454.
H. Basch, D. G. Musaev, K. Mogi and K. Morokuma, Theoretical
Studies on Mechanism of the Methane ® Methanol Conversion Reaction
Catalyzed by Methane Monooxygenase (MMO): The O-side vs N-side Mechanisms J. Phys. Chem. A, 105, 3615-3622 (2001).
453. S. Irle and K. Morokuma, Ab initio investigation of the potential energy profiles of gas phase CH4 + O2+ (2Pg) reaction system, J. Chem. Phys., 114, 6119-6127 (2001).
452.
A. L. Kaledin, J. Seong and K. Morokuma, Predominance of Non-equilibrium
Dynamics in the Photodissociation of Ketene in the Triplet State, J. Phys. Chem. A, 105, 2731-2737 (2001).
451.
R. Szilagyi, D. G. Musaev and K. Morokuma, Theoretical Studies of Biological
Nitrogen Fixation. I. Density Functional Modeling of the Mo-site of the FeMo-cofactor,
Inorg. Chem., 40, 766-775 (2001).
450. S. F. Vyboishchikov, D. G. Musaev, R. J. D. Froese, and K. Morokuma, A Density Functional Study of Ethylene Polymerization Catalyzed by Zirconium Non-Cyclopentadienyl Complex, L2ZrCH3+. Effects of Ligands and Bulky Substituents, Organometallics, 20, 309-323 (2001).
449. L. Kaledin, M. C. Heaven, K. Morokuma, Theoretical prediction of the rate constant for I + O2(a1Dg) electronic energy transfer: a surface-hopping trajectory study, J. Chem. Phys., 114, 215-224 (2001).
448. M. Torrent, D. G. Musaev and K. Morokuma, The Flexibility of Carboxylate Ligands in Methane Monooxygenase and Ribonucleotide Reductase: A Density Functional Study, J. Phys. Chem. B, 105, 322-327 (2001).
447.
A. Kaledin, S. Skokov, J. M. Bowman and K. Morokuma, Theoretical
study of the photoelectron spectroscopy of the IHBr and IDBr anions, J. Chem.
Phys., 113, 9479-9487 (2000).
446.
J. Moc, D. G. Musaev and K. Morokuma, Adsorption of Multiple H2
Molecules on Pd3 and Pd4
Clusters. A Density Functional Study, J. Phys. Chem. A, 104, 11606-11614
(2000).
445. T. Vreven and K. Morokuma, On the Application of the IMOMO (Integrated Molecular Orbital + Molecular Orbital) Method, J. Comp. Chem., 21, 1419-1432 (2000).
444. M. Torrent, D. G. Musaev, and K. Morokuma, Theoretical Study of the Mechanism of Oxidative Addition of Allyl-Ammonium and -Iminium Salts to Low-Valent Metal Complexes. Rationalization of Selective C-N and N-H Bond Activation, Organometallics, 19, 4402-4415 (2000).
443. S. Irle and K. Morokuma, A molecular orbital study on H and H2 elimination pathways from methane, ethane and propane, J. Chem. Phys., 113, 6139-6148 (2000).
442. W. Eisfeld and K. Morokuma, A detailed study on the symmetry breaking and its effect on the potential surface of NO3, J. Chem. Phys., 113, 5587-5597 (2000).
441. L. Kaledin, and K.Morokuma, An ab initio direct-trajectory study of the photodissociation of ClOOCl, J. Chem. Phys., 113, 5750-5762 (2000).
440. H. Basch, D. G. Musaev, K. Morokuma, Can the Binuclear Dinitrogen Complex [P2N2]Zr(m-h2-N2)Zr[P2N2] Activate More Than One Hydrogen Molecule? A Theoretical Study, Organometallics, 19, 3393-3403 (2000).
439. S. Mori, E. Nakamura and K. Morokuma, Mechanism of SN2 Alkylation Reactions of Lithium Organocuprate Clusters with Alkyl Halides and Epoxides. Solvent effects, Lewis Acid Effects, and Trans-diaxial Epoxide Opening. J. Am. Chem. Soc., 122, 7294-7307 (2000).
438. T. Vreven and K. Morokuma, The ONIOM method for the S1 excited state photoisomerization path of a retinal protonated Schiff base, J. Chem. Phys., 113, 2969-2975 (2000).
437. R. K. Szilagyi, D. G. Musaev and K. Morokuma, Theoretical Studies of Biological Nitrogen Fixation II. Hydrogen Bonded Networks as Possible Reactant and Product Channels, Theochem, 506, 131-146 (2000).
436. T. Matsubara, N. Koga, Djamaladdin G. Musaev, and K. Morokuma, Density Functional Study on Highly Ortho Selective Addition of Aromatic CH Bond to Olefin Catalyzed by Ru(H)2(CO)(PR3)2 Complex. Organometallics, 19, 2318-2329 (2000).
435. P. B. Karadakov and K. Morokuma, ONIOM as an Efficient Tool for calculating NMR Chemical Shielding Constants in Large Molecules, Chem. Phys. Lett., 317, 589-59 (2000).
434.
D. V. Khoroshun, D. G. Musaev and K. Morokuma, Does Reaction of
Three-coordinate Molybdenum(III) with N2O Proceed via the Same
Mechanism as with N2? A Theoretical Study, Organometallics, 18, 5653-5660
(1999).
433. T. Vreven and K. Morokuma, The accurate calculation and prediction of the bond dissociation energies in a series of hydrocarbons using the IMOMO (integrated molecular orbital + molecular orbital) methods, J. Chem. Phys., 111, 8799-8803 (1999).
432. J. M. Coxon, R. D. J. Froese, B. Ganguly, A. P. Marchand and K. Morokuma, On the Origins of Diastereofacial Selectivity in Diels-Alder Cycloadditions, Synlett., 1681-1703 (1999).
431. J. E. Stevens, M. C. Holthausen, and K. Morokuma, The Potential Energy Surface of the (N2O·H2O)+ Cluster Cation, J. Chem. Phys., 111, 7766-7773 (1999).
430. M. Torrent, D. G. Musaev, S.-C. Ke, K. Warncke and K. Morokuma, Calculation of Nuclear Quadrupole Parameters in Imidazole Derivatives and Extrapolation to Coenzyme B12. A Theoretical Study, J. Phys. Chem. B, 103, 8618-8627 (1999).
429. S.-C. Ke, M. Torrent, D. G. Musaev, K. Morokuma, and K. Warncke, Identification of Dimethylbenzimidazole Axial Coordination and Characterization of 14N Superhyperfine and Nuclear Quadruple Coupling in Cob(II)alamin Bound to Ethanolamine Deaminase in a Catalytically-Engaged Substrate Radical-Cobalt(II) Biradical State, Biochemistry, 38, 12681-12689 (1999).
428.
A. L. Kaledin, Q. Cui, M. C. Heaven and K. Morokuma, Ab initio Theoretical
Studies on Photodissociation of HNCO upon S1(1A”)
¬
S0(1A’) Excitation: The Role of Internal Conversion
and Intersystem Crossing, J. Chem. Phys., 111, 5004-5016 (1999).
427.
S. Irle and K. Morokuma, Ab initio and density functional study on
the mechanism of the C2H2+ + methanol reaction,
J. Chem. Phys., 111, 3978-3988 (1999).
426. H. Basch, K. Mogi, D. G. Musaev, and K. Morokuma, The Mechanism of the Methane ® Methanol Conversion Reaction Catalyzed by Methane Monooxygenase (MMO): A Density Functional Study, J. Am. Chem. Soc., 121, 7249-7256 (1999).
425. A. L. Schwan, J. L. Snelgrove, M. L. Kalin, R. D. J. Froese, and K. Morokuma, Highly Diastereoselective Intramolecular Diels-Alder Reactions of Furan-Tethered 1-Alkenesulfinic Acid Esters. Org. Lett. 1, 487-490 (1999).
424. H. Basch, D. G. Musaev, and K.
Morokuma, Why Does the Reaction of the Dihydrogen
Molecule with [P2N2]Zr(m-h2-N2)Zr[P2N2] Produce [P2N2]Zr(m-h2-N2H)Zr[P2N2](m-H) But Not the Thermodynamically More
Favorable [P2N2]Zr(m-NH)2Zr[P2N2],
Where P2N2 = PhP(CH2SiMe2NSiMe2CH2)2PPh?
A Theoretical Study. J. Am. Chem. Soc., 121, 5754-5761 (1999).
423. Q. Cui and K. Morokuma, The spin-forbidden reaction CH(2P) + N2 ® HCN + N(4S) revisited. I. ¾ Ab initio study on the potential energy surfaces, Theo. Chem. Acc., 102, 127-133 (1999).
422. A. L. Kaledin, M. C. Heaven, K. Morokuma and D. M. Neumark, Cl3- electron photodetachment spectrum: measurement and assignment, Chem. Phys. Lett., 306, 48-52 (1999).
421. R. D. J. Froese and K. Morokuma, IMOMO-G2MS Approaches to Accurate Calculations of Bond Dissociation Energies of Large Molecules, J. Phys. Chem., A, 103, 4580-4586 (1999).
420.
R. D. J. Froese and K. Morokuma, Accurate Calculations of Bond Breaking
Energies in C60 Using the Three-layered ONIOM Method, Chem. Phys.
Lett., 305, 419-424 (1999).
419.
A. D. Bandrauk, D. G. Musaev and K. Morokuma, Electronic States of
the Triply Charges Molecular Ion N23+ and Laser Induced
Coulomb Explosion, Phys. Rev. A, 59, 4309-4315 (1999).
418. A. Q. Cui, K. Morokuma, J. M. Bowman and S. J. Klippenstein, The spin-forbidden reaction CH(2P) + N2 ® HCN + N(4S) revisited. II. ¾ Non-adiabatic transition state theory and application. J. Chem. Phys., 110, 9469-9482 (1999).
417. S. Re, Y. Osamura and K. Morokuma, Coexistence of Neutral and Ion-Pair Clusters of Hydrated Sulfuric Acid H2SO4(H2O)n (n=1-5) - A Molecular Orbital Study, J. Phys. Chem. A, 103, 3535–3547 (1999).
416. D. G. Musaev and K. Morokuma, Theoretical Studies of the Mechanism of Ethylene Polymerization Reaction Catalyzed by Diimine-M(II) (M=Ni, Pd and Pt) and Ti- and Zr-Chelating Alkoxides, Topics in Catalysis, 7, 107-123 (1999).
415. R. D. J. Froese, D. G. Musaev, and K. Morokuma, Theoretical Studies of the Cp2ZrR+-Catalyzed Propylene Polymerization Reactions and a Comparison with Ethylene Polymerization, J. Mol. Str. (Theochem), 461-462, 121-136 (1999).
414. S. Dapprich, I. Komaromi, K. S. Byun, K. Morokuma and M. J. Frisch, A New ONIOM Implementation in Gaussian 98. Part I. The Calculation of Energies, Gradients, Vibrational Frequencies and Electric Field Derivatives, J. Mol. Str. (Theochem), 461-462, 1-21 (1999).
413. P. K. Das, D. W. Dockter, D. R. Fahey,
D. E. Lauffer, G. D. Hawkins, J. Li, T. Zhu, C. J. Cremer, D. G. Truhlar,
S. Dapprich, R. D. J. Froese, M. C. Holthausen, Z. Liu, K. Mogi, S. Vibroschchikov,
D. G. Musaev and K. Morokuma, Ethylene Polymerization by Zirconocene Catalysis,
in American Chemical Society series , “Transition State Modeling for
Catalysis”, Ed. D. G. Truhlar and K. Morokuma, American Chemical Society
symposium series, ACS, Washington, D. C. (1999), 208-225.
412. D. G. Musaev, Q. Cui, M. Svensson, and
K. Morokuma, Theoretical Studies of the N2
Cleavage by Three-Coordinate Group 6 Complexes ML3, in American
Chemical Society series , “Transition State Modeling for Catalysis”,
Ed. D. G. Truhlar and K. Morokuma, American Chemical Society symposium series,
ACS, Washington, D. C. (1999), 198-207.
411. R. D. J. Froese, D. G. Musaev, and K. Morokuma, Theoretical Studies of the Factors Controlling Insertion Barriers for Olefin Polymerization by the Titanium-Chelating Bridged Catalysts. A Search for More Active New Catalysts. Organometallics, 18, 373-379 (1999).
410. H. Basch, D. G. Musaev, K. Morokuma, M. D. Fryzuk, J. B. Love, W. S. Seidel, A. Albinati, T. Koetzle, W. T. Klooster, S. A. Mason, and J. Eckert, Theoretical Predictions and Single Crystal Neutron Structural Study on the Reaction of Dihydrogen with the Dinuclear Dinitrogen Complex of Zirconium [P2N2]Zr(m-h2-N2)Zr[P2N2], P2N2 = PhP(CH2SiMe2NSiMe2CH2)2PPh, J. Am. Chem. Soc., 121, 523-528 (1999).
409. M. T. Nguyen, a. K. Chandra, S. Sakai and K. Morokuma, Another Look at the Mechanism of the Concerted 1,3-Dipolar Cycloaddition of Fulminic Acid to Acetylene. J. Org. Chem., 64, 65-69 (1999).
408. R. D. J. Froese and K. Morokuma, Hybrid Method. The ONIOM Method. Integration of Different Levels of Molecular Orbital Methods and/or Molecular Mechanics Methods for Large Molecular Systems and Its Applications to Structures, Energies and Chemical Reactions, in "The Encyclopedia of Computational Chemistry," P. v. R. Schleyer, N. L. Allinger, T. Clark, J. Gasteiger, P. A. Kollman, H. F. Schaefer III, and P. R. Schreiner (Eds.), John Wiley, Chichester, 1998, pp. 1245-1257.
407. T. Matsubara, N. Koga, D. G. Musaev and K. Morokuma, Density Functional Study on Activation of ortho CH Bond in Aromatic Ketone by Ru Complex. Role of Unusual Five-Coordinated d6 Metallacycle Intermediate with Agostic Interaction. J. Am. Chem. Soc., 120, 12692-12693 (1998).
406. D. V. Yandulov, K. G. Caulton, N. V. Belkova, E. S. Shubina, L. M. Epstein, D. V. Khoroshun, D. G. Musaev, and K. Morokuma, Diminishing p-Stabilization of an Unsaturated Metal Center: Hydrogen Bonding to OsHCl(CO)(PtBu2Me)2, J. Am. Chem. Soc., 120, 12553-12563 (1998).
405.
K. Morokuma, Q. Cui, and Z.Liu, Potential Energy Surfaces and Their
Dynamic Implications --- Non-adiabatic transition state theory for spin-forbidden
reaction CH(2P) + N2 and channel and mode selectivity
in ion-molecule reactions: C2H2+ + NH3
and C2H2+ + CH4,
Faraday Discussion, 110, 71-89 (1998).
404. A. M. Mebel, M. C. Lin and K. Morokuma, Ab Initio MO and TST Calculations for the Rate Constant of the HNO + NO2 ® NONO + NO Reaction, Int. J. Chem. Kin., 30, 729-736 (1998).
403. E. Nakamura, S. Mori and K. Morokuma, Theoretical Studies on SN2-Reaction of MeBr with Me2CuLi•LiCl Cluster. Solvent and Cluster Effects on the Oxidative Addition/Reductive Elimination Pathway, J. Am. Chem. Soc., 120, 8273-8274 (1998).
402. Q. Cui, D. G. Musaev and K. Morokuma, Molecular orbital study of H2 and CH4 activation on small metal clusters. II. Pd3 and Pt3, J. Phys. Chem. A, 102, 6373-6384 (1998).
401. J. M. Coxon, K. Morokuma, A. J. Thorpe and D. Whalen, Molecular orbital studies of intramolecular reaction of protonated cis- and trans- 3,4-epoxypentan-1-ol, J. Org. Chem., 63, 3875-3883 (1998).
400. Q. Cui, Z. Liu and K. Morokuma, Theoretical study on the mechanism of CH4 + C2H2+ reaction. Mode-enhancement effect, J. Chem. Phys., 109, 56-62 (1998).
399. A. L. Kaledin, M. C. Heaven, and K. Morokuma, Ab initio Potential Energy Surfaces for the I(2P3/2) + O2(a1Dg) Û I(2P1/2) + O2(X3S-g) Energy Transfer Process, Chem. Phys. Lett., 289, 110-117 (1998).
398. Q. Cui, D. G. Musaev and K. Morokuma, Molecular orbital study of H2 and CH4 activation on small metal clusters. I. Pt, Pd, Pt2 and Pd2, J. Chem. Phys., 108, 8418-8428 (1998).
397. Q. Cui and K. Morokuma, Ab initio studies on the electronic excited states and photodissociation of O3 anion, J. Chem. Phys., 108, 7684-7694 (1998).
396. D. G. Musaev, R. D. J. Froese, and K.
Morokuma, Molecular Orbital and IMOMM Studies of the Chain Transfer Mechanisms
of the Diimine-M(II), (M=Ni, Pd) Catalyzed Ethylene Polymerization Reaction,
Organometallics, 17, 1850-1860
(1998).
395. Q. Cui, D. G. Musaev and K. Morokuma, Density Functional Study on the Mechanism of Palladium(0)-Catalyzed Thioboration Reaction of Alkynes. Differences between Pd(0) and Pt(0) Catalysts and between Thioboration and Diboration, Organometallics, 17, 1383-1392 (1998).
394. A. R. Johnson, W. M. Davis, C. C. Cummins, S. Serron, S. P. Nolan, D.G. Musaev and K. Morokuma, Four-Coordinate Molybdenium(V) and -(IV) Monochalcogenide Complexes: A Synthetic, Mechanistic, Structure;, Thermochemical, and Theoretical Study, J. Am. Chem. Soc., 120, 2071-2085 (1998).
393. Q. Cui and K. Morokuma, Ab initio study on the mechanism of C2H2+ + NH3 reaction. ¾ Efficient charge transfer and proton transfer processes competing with stable complex formation. J. Chem. Phys., 108, 4021-4030 (1998).
392. Q. Cui, D. G. Musaev, and K.Morokuma, Why Do Pt(PR3)2 Complexes Catalyze the Alkyne Diboration Reaction, but Their Palladium Analogues Do Not? A Density Functional Study, Organometallics, 17, 742 -751 (1998).
391. R. D. J. Froese, D. G. Musaev, and K. Morokuma, A Theoretical Study of Substituent Effects in the Diimine-M(II) Catalyzed Ethylene Polymerization Reaction Using the IMOMM Method J. Am. Chem. Soc., 120, 1581-1587 (1998).
390. A. L. Kaledin, M. C. Heaven, W. G. Lawrence, Q. Cui, J. E. Stevens and K. Morokuma, Ab initio Molecuclar Orbital Study of the Trichlorine Radical, Cl3, J. Chem. Phys., 108, 2771-2783 (1998).
389. B.H. Cardelino, C. E. Moore, D. O. Frazier, D. G. Musaev, and K. Morokuma, ab initio calculations on the diacetylene dimer: HCCCC(H)C(H)CCCH, Int. J. Quant. Chem., 66, 189-202 (1998).
388. J. E. Stevens, Q.Cui and K. Morokuma, An ab initio Investigation of Spin-allowed and Spin-forbidden Pathways of the Gas Phase Reactions of O(3P) + C2H5I, J. Chem. Phys., 108, 1544-1551 (1998).
387. J. E. Stevens, Q. Cui, and K. Morokuma, An ab initio Study of the Dissociation of HNCO in the S1 Electronic State, J. Chem. Phys., 108, 1452-1458 (1998).
386. Q. Cui and K. Morokuma, Ab initio Studies on the Electronic Excited States of C2H, J. Chem. Phys., 108, 626-636 (1998).
385. C. Beck, H.-M. Keller, S. Y. Grenshchikov, R. Schinke, S. C. Farantos, K. Yamashita and K. Morokuma, Highly excited vibrational states of HCP and their analysis in terms of periodic orbits: The genesis of saddle-node states and their spectroscopic signature, J. Chem. Phys., 107, 9818-9834 (1997).
384. J. Moc and K. Morokuma, Ab initio MO Study on the Periodic Trends in Structures and Energies of Hypervalent Compounds: Five-, Six- and Seven-Coordinated XF5, XH6-, XF6-, XH72-, and XF72- Species Containing a Group 15 Central Atom (X=P, As, Sb, Bi), J. Mol. Str. (Theochem), 436-437, 401-418 (1997).
383. D. G. Musaev, R. D. J. Froese and K. Morokuma, Transition Metal Catalyzed Olefin Polymerization Reactions: A Theoretical Comparison of Mechanisms for Diimine-M(II) (M=Ni, Pd and Pt) and Zirconocene Catalysts, New J. Chem., 22, 1269-1282 (1997).
382. R. D. J. Froese, J. M. Coxon, S. C. West, and K. Morokuma, Theoretical Studies of Diels-Alder Reactions of Acetylenic Compounds. J. Org. Chem., 62, 6991-6996 (1997).
381. R. D. J. Froese, I. Komaromi, K. S. Byun, and K. Morokuma, Theoretical Studies of Protonated and Non-Protonated Schiff Bases: Ground State Structures and Energies of the all-trans, 13-cis, 11-cis, 9-cis, 7-cis, 6,7-cis, 6-s-cis Isomers, Chem. Phys. Lett., 272, 335-340 (1997).
380. Q. Cui and K. Morokuma, Ab initio Study of Non-adiabatic Interactions in the Photodissociation of Ketene, J. Chem. Phys., 107, 4951-4959 (1997).
379. R. D. J. Froese, D. G. Musaev, T. Matsubara, and K. Morokuma, Theoretical Studies of Ethylene Polymerization Reactions Catalyzed by Zr and Ti Bridging Alkoxide, J. Am. Chem. Soc., 119, 7190-7196 (1997).
378. Q. Cui and K. Morokuma, Ab initio MO Studies on the Photodissociation of C2H2 from the S1 (1Au) State. II. Mechanism Involving Triplet States, Chem. Phys. Lett., 272, 319-327 (1997).
377. S. L. Richardson, J. S. Francisco, A. M. Mebel and K. Morokuma, Can Chlorine Anion Catalyze the Reaction of HOCl with HCl?, Chem. Phys. Lett., 270, 395-398 (1997).
376. R. Cini, D. G. Musaev, L. G. Marzilli and K. Morokuma, A Molecular Orbital Study of Complexes of Zinc(II) with Imidazole and Water Molecules, J. Mol. Str. (Theochem), 392, 55-64 (1997).
375. E. Nakamura, S. Mori and K. Morokuma, Reaction Pathway of Conjugate Addition of Lithium Organocuprate Clusters to Acrolein, J. Am. Chem. Soc., 119, 4900-4910 (1997).
374. E. Nakamura, S. Mori, M. Nakamura and K. Morokuma, Theoretical Studies on the Addition of Polymetallic Lithium Organocuprate Clusters to Acetylene. Cooperative Effects of Metals in a Trap-and-Bite Reaction Pathway, J. Am. Chem. Soc., 119, 4887-4899 (1997)
373. D. G. Musaev, M. Svensson, K. Morokuma, S. Strömberg, K. Zetterberg and P. Siegbahn, A Density Functional Study of the Mechanism of the Pd(II)-Catalyzed Ethylene Polymerization Reaction, Organometallics, 16, 1933-1945 (1997).
372. A. M. Mebel, M. C. Lin, T. Yu and K. Morokuma, Theoretical Study of Potential Energy Surface and Thermal Rate Constants for the C6H5 + H2 and C6H6 + H Reactions, J. Phys. Chem. A, 101, 3189-3196 (1997).
371. Q. Cui, D. G. Musaev, and K. Morokuma, A Molecular Orbital Study on the Mechanism of Pt(0)-Catalyzed Alkene and Alkyne Diboration Reactions. Organometallics, 16, 1355-1364 (1997).
370. T. Matsubara, N. Koga, Y. Ding, D. G. Musaev and K. Morokuma, Ab initio MO Study of the Full Catalytic Cycle of Olefin Hydroformylation by Rhodium Complex RhH(CO)2(PH3)2, Organometallics, 16, 1065-1078 (1997).
369. D. G. Musaev, R. D. J. Froese , M. Svensson and K. Morokuma, A Density Functional Study of the Mechanism of the Diimine-Ni Catalyzed Ethylene Polymerization Reaction, J. Am. Chem. Soc., 119, 367-374 (1997).
368. Y. Wakatsuki, N. Koga, H. Werner and K. Morokuma, An ab Initio MO Study on the Transformation of Acetylene to Vinylidene in the Coordination Sphere of Rhodium(I). The Intra- and Inter-molecular Proton Transfer Mechanism, J. Am. Chem. Soc., 119, 360-366 (1997).
367. R. D. J. Froese, S. Humbel, M. Svensson and K. Morokuma, IMOMO(G2MS): a New High-level G2-like Method for Large Molecules and its Applications to Diels-Alder Reactions, J. Phys. Chem. A, 101, 227-233 (1997).
366. M. Svensson, T. Matsubara and K. Morokuma, A Theoretical Study of the Pd(II) and Ni(II)-mediated Alternating Copolymerization of Carbon Monoxide with Ethylene, Organometallics, 15, 5568-5576 (1996).
365. M. Svensson, S. Humbel, R. D. J. Froese, T. Matsubara, S. Sieber, and K. Morokuma, ONIOM: A Multilayered Integrated MO + MM Method for Geometry Optimizations and Single Point Energy Predictions. A Test for Diels-Alder Reactions and Pt(P(t-Bu)3)2 + H2 Oxidative Addition, J. Phys. Chem., 100, 19357-19363 (1996).
364. R. D. J. Froese and K. Morokuma, The IMOMO and IMOMM Methods for Excited States. A Study of the Adiabatic So®T1,2 Excitation Energies of Cyclic Alkenes and Enones, Chem. Phys. Lett., 263, 393-400 (1996).
363. Q. Cui and K. Morokuma, Ab initio MO Studies on the Photodissociation of the Methoxy Family CX3Y (X=H, F; Y=O, S) from the à 2A1 State, Chem. Phys. Lett., 263, 54-62 (1996).
362. Q. Cui, K. Morokuma and J. F. Stanton, Ab initio MO Studies on the Photodissociation of C2H2 from the S1 (1Au) State. Non-adiabatic Effects and S-T Interaction, Chem. Phys. Lett., 263, 46-53 (1996).
361. T. Matsubara, S. Sieber and K. Morokuma, A Test of the New "Integrated MO + MM" (IMOMM) Method for the Conformational Energy of Ethane and n-Butane, Int. J. Quantum Chem., 60, 1101-1109 (1996).
360. S. Dapprich, G. Ujaque, F. Maseras, A. Lledós, D. G. Musaev and K. Morokuma, Theory Does Not Support an Osmaoxetane Intermediate in the Osmium-Catalyzed Dihydroxylation. J. Am. Chem. Soc., 118, 11660-11661 (1996).
359. G. Wu, D. Rovnyak, M. J. A. Johnson, N. C. Zanetti, D. G. Musaev, K. Morokuma, R. R. Schrock, R. G. Griffin and C. C. Cummins, Unusual 31P Chemical Shielding Tensors in Terminal Phosphido Complexes Containing a Phosphorus-Metal Triple Bond, J. Am. Chem. Soc., 118, 10654-10655 (1996).
358. A. M. Mebel, A. Luna, M. C. Lin and K. Morokuma, Theoretical Study of the Global Potential Energy Surfaces of the [H,C,N,O] System in Singlet and Triplet States, J. Chem. Phys., 105, 6439-6454 (1996).
357. A. M. Mebel, E. W. G. Diau, M. C. Lin and K. Morokuma, Ab Initio and RRKM Calculations for Multichannel Rate Constants of the C2H3 + O2 Reaction, J. Am. Chem. Soc., 118, 9759-9771 (1996).
356. E. L. Coitino, D. G. Truhlar and K. Morokuma, Correlated Capped Subsystem Calculations as a Way to Include Electron Correlation Locally: a Test for a Substituent Effects on Bond Energies. Chem. Phys. Lett., 259, 159-164 (1996).
355. M. Svensson, S. Humbel and K. Morokuma, Energetics Using the Single Point IMOMO (Integrated Molecular Orbital + Molecular Orbital) Calculations. Choices of Computational Levels and Model System, J. Chem. Phys., 105, 3654-3661 (1996).
354. A. Luna, A. M. Mebel and K. Morokuma, A Density Functional Study of the Global Potential Energy Surfaces of the [H,C,N,O]+ System in Doublet and Quartet States, J. Chem. Phys., 105, 3187-3205 (1996).
353. A. M. Mebel, M. C. Lin, K. Morokuma and C. F. Melius, Theoretical Study of Reactions of N2O with NO and OH Radicals, Int. J. Chem. Kin., 28, 693-703 (1996).
352. R. Liu, Q. Cui, K. Dunn and K. Morokuma, Ab Initio Molecular Orbital Study of the Mechanism of Photodissociation of Trans-azomethane, J. Chem. Phys., 105, 2333-2345 (1996).
351. D. G. Musaev and K. Morokuma, Molecular Orbital Study of the Reaction Mechanism of Sc+ with Methane. Comparison of the Reactivity of Early and Late First Row Transition Metal Cations and Their Carbene Complexes, J. Phys. Chem., 100, 11600-11609 (1996).
350. S. Humbel, S. Sieber and K. Morokuma, The IMOMO Method: Integration of Different Levels of Molecular Orbital Approximations for Geometry Optimization of Large Systems. Test for n-butane Conformation and SN2 Reaction: RCl + Cl-, J. Chem. Phys., 105, 1959-1967 (1996).
349. D. G. Musaev and K. Morokuma, Potential Energy Surfaces of Transition Metal Catalyzed Chemical Reactions, in “Advances in Chemical Physics: Surface Properties”, ed. S. A. Rice and I. Prigogine, Wiley-Interscience, New York, p.61-128 (1996).
348. Q. Cui, D.G. Musaev, M. Svensson and K. Morokuma, Analytical Second Derivatives For Effective Core Potential. Application to Transition Structures of Cp2Ru2(m-H)4 and to the Mechanism of Reaction Cu + CH2N2, J. Phys. Chem., 100, 10936-10944 (1996).
347. S. C. Frantos, H.-M. Keller, R. Schinke, K. Yamishita and K. Morokuma, Normal Mode and Isomerization Bending States in HCP: Periodic Orbit Assignment and Spectroscopic Signature., J. Chem. Phys., 104, 10055-10058 (1996).
346. Y. Amatatsu, S. Yabushita and K. Morokuma, Full Nine-dimensional Ab Initio Potential Energy Surfaces and Trajectory Studies of A-band Photodissociation Dynamics: CH3I*®CH3+I, CH3+I*, and CD3I*®CD3+I, CD3+I*, J. Chem. Phys., 104, 9783-9794 (1996).
345. R. Liu, K. Morokuma, A.M. Mebel and M.C. Lin, Ab Initio Study of the Mechanism for the Thermal Decomposition of the Phenoxy Radical, J. Phys. Chem., 100, 9314-9322 (1996).
344. A.M. Mebel, E.W.G. Diau, M.C. Lin and K. Morokuma, Theoretical Rate Constants for the NH3+NOx® NH2+HNOx (x=1,2) Reactions by Ab Initio MO/VTST Calculations, J. Phys. Chem., 100, 7517-7525 (1996).
343. D. G. Musaev and K. Morokuma, The Structure, Stability and Bonding of the Transition Metal-Boryl Complexes. Molecular Orbital Studies, J. Phys. Chem., 100, 6509-6517 (1996).
342. A. M. Mebel and K. Morokuma, Theoretical Study of the Reaction of HCl with ClONO2 catalyzed by NO3-. ”Attachment-Detachment” Mechanism for the Anion-Catalyzed Neutral Reactions. J. Phys. Chem., 100, 2985-2992 (1996).
341. T. Matsubara, F. Maseras, N. Koga and K. Morokuma, Application of the New "Integrated MO + MM" (IMOMM) Method to the Organometallic Reaction: Pt(PR3)2 + H2 (R=H, Me, t-Bu and Ph), J. Phys. Chem., 100, 2573-2580 (1996).
340.
T. Yoshida, N. Koga and K. Morokuma, A Combined ab initio MO-MM Study
on Isotacticity Control in Propylene Polymerization with Silylene-Bridged
Group 4 Metallocenes. C2 Symmetric
and Asymmetric Catalysts, Organometallics, 15,
766-777 (1996)..
339. K. M. Dunn and K. Morokuma, Ab Initio Study of the Photochemical Dissociation of Methylamine, J. Phys. Chem., 100, 123-129 (1996).
338. Q. Cui, D. G. Musaev, M. Svensson, S. Sieber, and K. Morokuma, N2 Cleavage by Three-Coordinate Group 6 Complexes. W(III) Complexes Would be Better Than Mo(III) Complexes, J. Am. Chem. Soc., 117, 12366-12367 (1995).
337. J. Moc and K. Morokuma, Ab Initio MO Study on the Periodic Trends in Structures and Energies of Hypervalent Compounds: Five-Coordinated XH5 Species Containing a Group 15 Central Atom (X=P, As, Sb and Bi), J. Am. Chem. Soc., 117, 11790-11797 (1995).
336. C. Muguruma, N. Koga, K. Kitaura and K. Morokuma, The Potential Energy Function for a Ligand Substitution Reaction of Square-Planar Platinum (II) Complex in Water: The Important Role of Three-Body Effect, J. Chem. Phys., 103, 9274-9291 (1995).
335. D. G. Musaev and K. Morokuma, Ab Initio Molecular Orbital Study of Oxidative Addition of H2 and CH4 to RhCl(CO)(PH3)2 Complex, J. Organomet. Chem., 504, 93-105 (1995).
334. Y. Amatatsu and K. Morokuma, A Theoretical Study on the Photochemical Reaction of ICN in Liquid Ar, Chem. Phys. Lett., 245, 469-474 (1995).
333. A. M. Mebel, K. Morokuma and M. C. Lin, Modification of the Gaussian-2 Theoretical Model: The Use of Coupled Cluster Energies, Density Functional Geometries and Frequencies, J. Chem. Phys., 103, 7414-7421 (1995).
332. A. M. Mebel, C.-C. Hsu, M. C. Lin and K. Morokuma, An Ab Initio Molecular Orbital Study of Potential Energy Surface of the NH2 + NO2 Reaction, J. Chem. Phys., 103, 5640-5649 (1995).
331. A. M. Mebel, K. Morokuma and M. C. Lin, Ab Initio Molecular Orbital Study of Potential Energy Surface for the Reaction of C2H3 with H2 and Related Reactions, J. Chem. Phys., 103, 3440-3449 (1995).
330. F. Maseras and K. Morokuma, IMOMM: A New Ab Initio + Molecular Mechanics Geometry Optimization Scheme of Equilibrium Structures and Transition States, J. Comp. Chem., 16, 1170-1179 (1995).
329. N. Koga, T. Yoshida and K. Morokuma, Theoretical Studies on Olefin Polymerization Using Group 4 Metallocene Catalysts, in "Ziegler Catalysts", ed. Fink, Mülhaubt and Brintzinger, Springer-Verlag, Berlin, p. 275-289, 1995.
328. D. G. Musaev and K. Morokuma, Does the Tetrahydroborate Species AuBH4 Exist? Ab Initio MO Study of the Structure and Stability of CuBH4, AgBH4 and AuBH4, Organometallics, 14, 3327-3334 (1995).
327. B. Gazdy, D.G. Musaev, J.M. Bowman and K. Morokuma, An Ab Initio Study of the Ground and First Excited State of HCN - HNC Isomerization and a Calculation of the HNC A ® X Fluorescence Spectrum, Chem. Phys. Lett., 237, 27-32 (1995).
326. A.M. Mebel, M.C. Lin, K. Morokuma and C.F. Melius, Theoretical Study of the Gas Phase Structure, Thermochemistry and Decomposition Mechanisms of NH4NO2 and NH4N(NO2)2, J. Phys. Chem., 99, 6842-6848 (1995).
325. S. Mori, M. Nakamura, E. Nakamura, N. Koga and K. Morokuma, Theoretical Studies on Chelation Controlled Carbonyl Addition. Me2Mg Addition to a- and b-Alkoxy Ketones and Aldehydes, J. Am. Chem. Soc., 117, 5055-5065 (1995).
324. K. Hashimoto and K. Morokuma, Ab Initio MO Study of Na(NH3)n (n=1-6) Clusters and Their Ions: A Systematic Comparison with Hydrated Na Clusters, J. Am. Chem. Soc., 117, 4151-4159 (1995).
323. N. Koga and K. Morokuma, Carbonyl Migratory Insertions, in "Theoretical Aspects of Homogeneous Catalysis," eds. P.W.N.M. van Leeuwen, K. Morokuma and J.H. van Lenthe, Kluwer Academic Pub., Dordrecht, The Netherlands, p. 93-113, 1995.
322. N. Koga and K. Morokuma, Alkene Migratory Insertions and C-C Bond Formations, in "Theoretical Aspects of Homogeneous Catalysis," eds. P.W.N.M. van Leeuwen, K. Morokuma and J.H. van Lenthe, Kluwer Academic Pub., Dordrecht, The Netherlands, p. 65-91, 1995.
321. K. M. Dunn and K. Morokuma, Transition State for the Dissociation of Tetrahedral N4, J. Chem. Phys., 102, 4904-4908 (1995).
320. A. M. Mebel, K. Morokuma, and K. Isobe, A Theoretical Study of Rectangular Tetrasulfur in a Gas Phase and in the Tetranuclear [{Rh2(h5-C5Me5)2(m-CH2)2}2(m-S4)]2+ Complex, Inorg. Chem., 34, 1208-1211 (1995).
319. A. M. Mebel, K. Morokuma, M.C. Lin and C.F. Melius, Potential Energy Surface of the HNO + NO Reaction. An Ab Initio Molecular Orbital Study, J. Phys. Chem., 99, 1900-1908 (1995).
318. T. Yoshida, N. Koga and K. Morokuma, An Ab Initio Theoretical Study on Ethylene Polymerization with Homogeneous Silylene-Bridged Group 4 Metallocene Catalysts. Ethylene Insertion and b-Elimination., Organometallics, 14, 746-758 (1995).
317. D. G. Musaev and K. Morokuma, Ab Initio Molecular Orbital Study of the Mechanism of H-H, C-H, N-H, O-H and Si-H Bonds Activation on Transient Cyclopentadienylcarbonylrhodium, J. Am. Chem. Soc., 117, 799-805 (1995).
316. D. G. Musaev, T. Matsubara, A. M. Mebel, N. Koga and K. Morokuma, Ab Initio Molecular Orbital Studies of Elementary Reactions and Homogeneous Catalytic Cycles with Organometallic Compounds, Pure & Appl. Chem., 67, 257-263 (1995).
315. K. Hashimoto and K. Morokuma, Ab Initio Molecular Orbital Study of Na(H2O)n (n=1-6) Clusters and Their Ions. Comparison of Electronic Structure of the "Surface" and "Interior" Complexes, J. Am. Chem. Soc., 116, 11436 (1994).
314. D. G. Musaev and K. Morokuma, Ab Initio Molecular Orbital Study of the Molecular and Electronic Structure of FeCH2+ and of the Reaction Mechanism of FeCH2+ + H2, J. Chem. Phys., 101, 10697 (1994).
313. J. F. Riehl, N. Koga and K. Morokuma, Ab Initio Molecular Orbital Study of Triruthenium Complexes: Geometrical and Electronic Structure of Ru3Cp*3(µ-H)3(µ3-H)2, Ru3Cp*3(µ-H)6+, Ru3Cp*3(µ-H) and Rearrangement of Ru3Cp*3(µ-H)3(µ3:h2-HCCR'), Organometallics, 13, 4765 (1994).
312. J. Qian, D. J. Tannor, Y. Amatatsu and K. Morokuma, Ab Initio Structure and Wavepacket Dynamics of ICN Photodissociation, J. Chem. Phys., 101, 9597 (1994).
311. D. G. Musaev, A. M. Mebel and K. Morokuma, An Ab Initio Molecular Orbital Study of Mechanism of the Rhodium(I)-Catalyzed Olefin Hydroboration Reaction, J. Am. Chem. Soc., 116, 10693, (1994).
310. K. Morokuma and C. Muguruma, Ab Initio Molecular Orbital Study of Mechanism of Gas Phase Reaction SO3 + H2O: Need of the Second Water Molecule, J. Am. Chem. Soc., 116, 10316 (1994).
309. K. Sawabe, K. Morokuma and Y. Iwasawa, An Ab Initio Molecular Orbital Study on Adsorption at the MgO Surface. III. Cooperativity of Ionic Adsorbates, J. Chem. Phys., 101, 7095 (1994).
308. Maseras, N. Koga and K. Morokuma, An Ab Initio MO and MM Study on the Nature of [Ru(P-P)2"H3"]+ (P-P=dppb, diop, dpmb, dppe) Complexes, Organometallics, 13, 4008 (1994).
307. M. Nakamura, E. Nakamura, N. Koga and K. Morokuma, Theoretical Studies of Nucleophilic Additions of Monomeric and Dimeric Organometallics, J. Chem. Soc. Faraday Trans., 90, 1789 (1994).
306. J. F. Riehl, D. G. Musaev and K. Morokuma, An Ab Initio Molecular Orbital Study of the Unimolecular Dissociation Reactions of Di- and Trichloroethylene, J. Chem. Phys., 101, 5942 (1994).
305. Y. Wakatsuki, H. Yamazaki, N. Koga, K. Morokuma, Acetylene π-Coordination, Slippage with s-coordination and 1,2-Hydrogen Migratin Taking Place on a Transition Metal. The Case of Ru(II) Complex as Studied by Experiment and Ab Initio Molecular Orbital Simulations, J. Am. Chem. Soc., 116, 8105 (1994).
304. K. Sawabe, N. Koga, K. Morokuma and Y. Iwasawa, An Ab Initio Molecular Orbital Study on Adsorption at the MgO Surface. II. Site Dependence of Hydrogen Chemisorption on the (MgO)4,6,8 Clusters, J. Chem. Phys., 101, 4819 (1994).
303. C. Leforestier, F. LeQuéré, K. Yamashita and K. Morokuma, Theoretical Study of the UV Photodissociation of Ozone. Comparison with Experiments, J. Chem. Phys., 101, 3806, (1994).
302. A. M. Mebel, K. Morokuma and M. C. Lin, Ab Initio Molecular Orbital Study of Potential Energy Surface for the NH+NO2 Reaction, J. Chem. Phys., 101, 3916 (1994).
301. K. Hashimoto and K. Morokuma, Ab Initio Theoretical Study of "Surface" and "Interior" Structures of Na(H2O)4 Cluster and its Cation, Chem. Phys. Lett., 223, 423 (1994).
300. C. Muguruma, N. Koga, K. Kitaura, and K. Morokuma, Potential Energy Surface for the Ligand Substitution Reaction of Square-planar Platinum(II) Complex: Essential Role of Repulsive Three-body Effect, Chem. Phys. Lett., 224, 139 (1994).
299. J. F. Riehl, N. Koga and K. Morokuma, Hydride Exchange Reaction in Trimetallic Clusters. An Ab Initio Molecular Orbital Study of M3(CO)9(µ-H)3(µ3-CH), (M=Os, Ru), J. Am. Chem. Soc., 116, 5414 (1994).
298. J. F. Riehl and K. Morokuma, An Ab Initio Molecular Orbital Study of the Unimolecular Dissociation Reactions of Vinylchloride, J. Chem. Phys., 100, 8976 (1994).
297. A. M. Mebel, K. Morokuma, and D. G. Musaev, Ab Initio MO Study Cluster Rearrangements in Pentagonal Pyramidal Clusters, B6H10 Borane and [(IrB5H8)(CO)(PH3)2] Metallaborane, J. Am. Chem. Soc., 116, 3932 (1994).
296. D. A. Hrovat, K. Morokuma and W. T. Borden, The Cope Rearrangement Revisited Again--Results of Ab Initio Calculations Beyond the CASSCF Level, J. Am. Chem., 116, 1072 (1994); Errata, 116, 4529 (1994).
295. Y. Amatatsu, S. Yabushita, and K. Morokuma, Ab Initio Potential Energy Surfaces and Trajectory Studies of A-band Photodissociation Dynamics. ICN* ® I + CN and I* + CN, J. Chem. Phys., 100, 4894 (1994).
294. J. H. Jensen, K. Morokuma and M. S. Gordon, Pathways for H2-Elimination from Ethylene: A Theoretical Study, J. Chem. Phys., 100, 1981 (1994).
293. J. Moc and K. Morokuma, Ab Initio MO Study on the Periodic Trends in Structures and Energies of Hypervalent Compounds: Four-Coordinated XH4- and XF4- Anions Containing a Group 15 Central Atom (X=P,As, Sb, Bi), Inorg. Chem., 33, 551, (1994).
292. W. Gabriel, P. Rosmus, K. Yamashita, K. Morokuma and P. Palmieri, Theoretical Rotational-Vibrational Spectrum of Silylene X1A1, and a3B1 SiH2, Chem. Phys., 174, 45 (1993).
291. M. Nakamura, E. Nakamura, N. Koga and K. Morokuma, Theoretical Studies on the Reaction of Solvated Methyllithium Open Dimer with Aldehyde, J. Am. Chem. Soc., 115, 11016 (1993).
290. A. M. Mebel, D. G. Musaev and K. Morokuma, An Alternative Mechanism of BH2SH Formation in the Reaction of B2H6 with SH2: Concerted Elimination of BH3 and H2 from H2S•B2H6. Ab Initio MO Study, Chem. Phys. Lett., 216, 313, (1993).
289. D. Musaev and K. Morokuma, Ab Initio MO Study of Electronic and Geometrical Structures of MCH2+ Complex and Its Reactivity with H2, Where M=Co, Rh, and Ir, Isr. J. Chem., 33, 307 (1993).
288. N. Koga and K. Morokuma, Ab Initio Study on Structure and H2 Dissociation Reaction of Tetrahydride-bridged Dinuclear Ru Complex, (C5H5)Ru(µ-H)4Ru(C5H5), J. Mol. Str. (THEOCHEM), 300, 181, (1993).
287. N. Koga, K. Sameshima and K. Morokuma, Ab Initio MO Calculations of Electronic Coupling Matrix Elements on Model Systems for Intramolecular Electron Transfer, Hole Transfer, and Triplet Energy Transfer: Distance Dependence and Pathway in Electron Transfer and Relationship of Triplet Energy Transfer with Electron and Hole Transfer, J. Phys. Chem., 97, 13117 (1993).
286. J. F. Riehl, N. Koga and K. Morokuma, An Ab Initio Molecular Orbital Study of the Electronic Structure and the Rotational Barrier of Benzene in the "Helicopter" Complex Os3(CO)9(C6H6), Organometallics, 12, 4788 (1993).
285. K. Yamashita, K. Morokuma and C. Leforestier, Theoretical Study of the Highly Vibrantionally Excited States of FHF-: Ab Initio Potential Energy Surface and Hyperspherical Formulation, J. Chem. Phys., 99, 8848 (1993).
284. F. Maseras, X. Li, N. Koga and K. Morokuma, An Ab Initio Molecular Orbital Study on the [Os(PR3)3H4] System. Peeking into the Peculiarities of Seven Coordination, J. Am. Chem. Soc., 115, 10974 (1993).
283. D. G. Musaev, K. Morokuma and N. Koga, Ab Initio Molecular Orbital Study of Electronic and Geometrical Structures of MCH2+ and MSiH2+ Complexes (M=Co, Rh and Ir), J. Chem. Phys., 99, 7859 (1993).
282. H. Kato, K. Yamashita and K. Morokuma, Ab Initio Study of Neutral and Cationic B12 and B13 Clusters, Bull. Chem. Soc. Jpn, 66, 3358 (1993).
281. A. M. Mebel, D. G. Musaev, N. Koga and K. Morokuma, Metalloboranes with VIIIB Subgroup Transition Metals. Is Accurate Ab Initio Molecular Orbital Calculation of Structure, Stability and NMR Chemical Shifts Possible?, Bull. Chem. Soc. Jpn, 66, 3259 (1993).
280. D. G. Musaev, K. Morokuma, N. Koga, K.A. Nguyen, M. S. Gordon and T. R. Condari, An Ab Initio Study of the Molecular and Electronic Structure of CoCH2+ and the Reaction Mechanism: CoCH2+ + H2, J. Phys. Chem., 97, 11435 (1993).
279. J. L. Anchell, K. Morokuma and A. C. Hess, An Electronic Structure Study of H2 and CH4 Interactions with MgO and Li-doped MgO Clusters, J. Chem. Phys., 99, 6004 (1993).
278. A. M. Mebel, D. G. Musaev, and K. Morokuma, Ab Initio MO Study of Structure and NMR 11B Chemical Shifts of Lewis Base Adducts of CO, NH3, CO, PF3, and PH3 with Small Nido-boranes, B3H7 and B4H8, Chem. Phys. Lett., 214, 69 (1993).
277. F. Maseras, N. Koga and K. Morokuma, Ab Initio Molecular Orbital Characterization of the [Os(PR3)3"H5"]+ Complex, J. Am. Chem. Soc., 115, 8313 (1993).
276. N. Koga and K. Morokuma, SiH, SiSi, and CH Bond Activation by Coordinatively Unsaturated RhCl(PH3)2. Ab Initio MO Study, J. Am. Chem. Soc., 115, 6883 (1993).
275. A. M. Mebel, D. G. Musaev and K. Morokuma, Ab Initio MO Study of Mechanisms of the Reaction of B2H6 with SH2, J. Phys. Chem., 97, 7543 (1993).
274. J. Endo, N. Koga and K. Morokuma, A Theoretical Study on Hydrozirconation, Organometallics, 12, 2777 (1993).
273. D. A. Brown, N. J. Fitzpatrick, P. J. Groarke, N. Koga and K. Morokuma, A Theoretical Study of Hydride Attack on the h5-Cyclopentadienyltricarbonyliron Cation, Organometallics, 12, 2521 (1993).
272. H. Itagaki, Y. Nakaoki, T. Ogata, N. Koga, K. Morokuma and Y. Saito, Quantum-Chemical and Experimental Analyses on H2 Elimination from IrCl(H)2(CO)(PR3)2, in Computer Aided Innovation of New Materials II, M. Doyama, J. Kihara, M. Tanaka and R. Yamamoto, Eds, Elsevier, p. 785 (1993).
271. H. Itagaki, N. Koga, K. Morokuma and Y. Saito, An Ab Initio MO Study on Two Possible Stereochemical Reaction Paths for Methanol Dehydrogenation with Ru(OAc)Cl(PEtPh2)3, Organometallics, 12, 1648, (1993).
270. D. G. Musaev, N. Koga and K. Morokuma, Ab Initio MO Study of the Electronic and Geometrical Structure of RhCH2+ and the Reaction Mechanism: RhCH2+ + H2 ® Rh+ + CH4, J. Phys. Chem., 97, 4064 (1993).
269. K. Hashimoto, S. He and K. Morokuma, Structure, Stability and Ionization Potential of Na(H2O)n and Na(NH3)n (n=1-6) Clusters. An Ab Initio MO Study, Chem. Phys. Lett., 206, 297 (1993).
268. J. Moc, A. E. Dorigo and K. Morokuma, Transition Structures for H2 Elimination from XH4 Hypervalent Species (X=S, Se and Te): Ab Initio MO Study, Chem. Phys. Lett., 204, 65 (1993).
267. E. Nakamura, M. Nakamura, Y. Miyachi, N. Koga and K. Morokuma, Theoretical Studies on Carbometallation of Cyclopropene. Transition Structures of Addition of Me-, MeLi, MeCu, and Me2Cu- and Origin of High Reactivity of Strained Double Bond, J. Am. Chem. Soc. 115, 99 (1993).
266. M. Ohsaku, N. Koga and K. Morokuma, Triplet-Singlet Intersystem Crossing as the Second Step of Cycloaddition of Triplet Penta-1,4-Diene. An Ab Initio MO Study, J. Chem. Soc. Perkin 2, 71 (1993).
265. H. Fukunaga and K. Morokuma, Cluster and Solution Simulation of Formaldehyde-Water Complexes and Solvent Effect on Formaldehyde 1(n,p*) Transition, J. Phys. Chem. 97, 59 (1993).
264. N. Koga and K. Morokuma, Ab Initio MO Calculation of (h2-C60)Pt(PH3)2: Electronic Structure and Interaction between C60 and Pt, Chem. Phys. Lett. 202, 330 (1993).
263. K. Sawabe, N. Koga and K. Morokuma, An Ab Initio MO Study on Adsorption at the MgO Surface I. H2 Chemisorption on the (MgO)4 Cluster, J. Chem. Phys. 97, 6871 (1992).
262. H. Kawamura-Kuribayashi, N. Koga and K. Morokuma, An Ab Initio MO and MM Study on Homogeneous Olefin Polymerization with Silylene-Bridged Zirconocene Catalyst and Its Regio- and Stereoselectivity, J. Am. Chem. Soc. 114, 8687 (1992).
261. E. Nakamura, Y. Miyachi, N. Koga and K. Morokuma, Theoretical Studies of Heteroatom-Directed Carbometalation. Addition of MeCu, Me2Cu- and MeLi to Substituted Acetylenes, J. Am. Chem. Soc. 114, 6686 (1992).
260. N. Koga and K. Morokuma, Ab Initio MO Study of C60 Anion Radical: The Jahn-Teller Distortion and Electronic Structure, Chem. Phys. Lett. 196, 191 (1992).
259. F. Maseras and K. Morokuma, Application of The Natural Population Analysis to Transition Metal Complexes. Should The Empty Metal p Orbitals be Included in The Valence Space?, Chem. Phys. Lett. 195, 500 (1992).
258. K. Yamashita, K. Morokuma, F. Le Quere and C. Leforestier, New Ab Initio Potential Surfaces and Three-Dimensional Quantum Dynamics for Transition State Spectroscopy in Ozone Photodissociation, Chem. Phys. Lett. 191, 515 (1992).
257. U. Nagashima, H. Tanaka and K. Morokuma, An Ab Initio and Monte Carlo Study on Structure and Stability of H3+(H2)n (n=3-16), J. Phys. Chem. 96, 4294 (1992).
256. H. Kawamura-Kuribayashi, N. Koga and K. Morokuma, An Ab Initio MO Study on Ethylene and Propylene Insertion into the Ti-CH3 Bond in CH3TiCl2 as a Model of Homogeneous Olefin Polymerization, J. Am. Chem. Soc. 114, 2359 (1992).
255. H. Kato, K. Yamashita and K. Morokuma, Ab Initio MO Study of Neutral and Cationic Boron Clusters, Chem. Phys. Lett. 190, 361 (1992).
254. K. Yamashita and K. Morokuma, Ab Initio Molecular Orbital and Dynamics Study of Transition-state Spectroscopy, Faraday Disc. Chem. Soc. 91, 47 (1991).
253. N. Koga and K. Morokuma, Carbonyl Insertion into Pd-H Bond of HPd(R)(CO)(PH3) (R=CH3,H) and Comparison with That into Pd-CH3 Bond. Ab Initio MO Study, New J. Chem. 15, 749 (1991).
252. N. Koga and K. Yamashita and K. Morokuma, On Incorrect Behavior of Single Annihilation Equations of Spin-projected UHF and UMP Energies, Chem. Phys. Lett., 184, 359 (1991).
251. N. Koga and K. Morokuma, Ab Initio MO Studies of Catalytic Elementary Reactions and Catalytic Cycles of Transition Metal Complexes, Chem. Rev. 91, 823 (1991).
250. K. Kamiya and K. Morokuma, Potential Energy Surface for Unimolecular Dissociation and Rearrangement Reactions of the Ground Electronic State of HFCO, J. Chem. Phys. 94, 7287 (1991).
249. E. Nakamura, S. Yamago, S. Ejiri, A. E. Dorigo and K. Morokuma, Reversible Generation of Trimethylenemethanes by Mild Thermolysis of Dialkoxymethylenecyclopropanes, J. Am. Chem. Soc. 113, 3183 (1991).
248. Y. Amatatsu, S. Yabushita and K. Morokuma, Ab Initio Potential Energy Surfaces and Trajectory Studies of A-Band Photodissociation Dynamics: CH3I* ® CH3 + I and CH3 + I*, J. Chem. Phys. 94, 4858 (1991).
247. N. Koga and K. Morokuma, Structure of Dinuclear Complex (Cp*Rh)2(CH3)2(µ-CH2)2 and CC Coupling Reaction of its Model Complexes. An Ab Initio MO Study, Organometallics 10, 946 (1991).
246. K. Morokuma and W. T. Borden, Ab Initio Calculations on (H3P)2Pt(C2H4). The Effect of Alkene Pyramidalization on Internal Rotation and Alkene Binding Energies, J. Am. Chem. Soc. 113, 1912 (1991).
245. N. Koga and K. Morokuma, Comparison of Biradical Formation between Enediyne and Eneyne-Allene. Ab Initio CASSCF and MRSDCI Study, J. Am. Chem. Soc. 113, 1907 (1991).
244. S. Yabushita and K. Morokuma, Ab Initio Potential Energy Surfaces for Rotational Excitation of CN Product in the A-Band Photodissociation of ICN, Chem. Phys. Lett. 175, 518 (1990).
243. N. Koga and K. Morokuma, A Simple Scheme of Estimating Substitution or Substitutent Effects in the Ab Initio MO Method Based on the Shift Operator, Chem. Phys. Lett. 172, 243 (1990).
242. S. Sakaki, N. Koga and K. Morokuma, Ab Initio MO and SD-CI Study of Ni(PH3)2(CO2). Electron Correlation Effects on Geometry, Binding Energy, and Electronic Structure, Inorg. Chem. 29, 3110 (1990).
241. N. Koga, T. Ozawa and K. Morokuma, Origin of Exo Selectivity in Norbornene. An Ab Initio MO Study, J. Phys. Org. Chem. 3, 519 (1990).
240. K. Yamashita and K. Morokuma, Ab Initio Study of Transition State Spectroscopy: ClHCl- Photodetachment Spectrum, J. Chem. Phys. 93, 3716 (1990). [erratum: J. Chem. Phys. 94, 831 (1991)].
239. B. Weis, P. Rosmus, K. Yamashita and K. Morokuma, Theoretical Potential Energy and Electric Dipole Moment Functions of HCF (X1A' and a 3A"), J. Chem. Phys. 92, 6635 (1990).
238. N. Koga and K. Morokuma, Ab Initio Potential Energy Surface and Electron Correlation Effect in CH Activation of CH4 by Coordinatively Unsaturated RhCl(PH3)2, J. Phys. Chem. 94, 5454 (1990).
237. K. Yamashita and K. Morokuma, Theoretical Study of Laser-Catalyzed Na + HCl Reaction: A Possibility of Transition State Spectroscopy, Chem. Phys. Lett. 169, 263 (1990).
236. M. Ohsaku and K. Morokuma, Parallel and Cross Cycloaddition of Triplet Penta-1,4-diene. An ab Initio MO Study, J. Chem. Soc. Pekin Trans. 2, 735 (1990).
235. D. A. Hrovat, W. T. Borden, R. L. Vance, N. G. Rondan, K. N. Houk and K. Morokuma, Ab Initio Calculations of the Effects of Cyano Substituents on the Cope Rearrangement, J. Am. Chem. Soc.112, 2018 (1990).
234. M. B. Coolidge, K. Yamashita, W. T. Borden and K. Morokuma, Ab Initio MCSCF and CI Calculations of the Singlet-Triple Energy Differences in Oxyallyl and in Dimethyloxyallyl, J. Am. Chem. Soc. 112, 1751 (1990).
233. K. Yamashita, Y. Shiraishi, I. Kusunoki and K. Morokuma, Ab Initio Potential Energy Surfaces of Charge-Transfer Reactions: F++ CO ® F + CO+, J. Chem. Phys. 92, 2505 (1990).
232. A. E. Dorigo and K. Morokuma, Theoretical Studies of the Role of Complexation in the Conjugate Addition of Dialkylcuprates to Electron-deficient C=C Bonds. Influence on the Stereochemistry of the Reaction, J. Chem. Soc. Chem. Comm. 1884 (1989).
231. K. Yamashita and K. Morokuma, A Theoretical Study of Transition State Spectroscopy: Laser Dressed Potential Energy Surface and Surface Hopping Trajectory Calculations on K + NaCl and Na + KCl, J. Chem. Phys. 91, 7477 (1989).
230. T. Yamaguchi, Y. Sasaki, A. Nagasawa, T. Ito, N. Koga and K. Morokuma, Facile Regioselective Ligand Substitution for the In-Plane Bridging Acetates in Octakis (m-acetato-O,O') tetraplatinum(II), Inorg. Chem. 28, 4311 (1989).
229. N. Koga and K. Morokuma, Ab Initio Molecular Orbital Studies of Intermediates and Transition States of Organometallic Elementary Reactions and Homogeneous Catalytic Cycles, in "Topics in Physical Organometallic Chemistry," Vol. 3, ed. M. F. Gielen (Freund Publishing House, London), p. 1 (1989).
228. A. E. Dorigo and K. Morokuma, Stereoselectivity of the Nucleophilic Addition of Organocopper Reagents to Chiral a,b-Unsaturated Carbonyl Compounds. Ab Initio Molecular Orbital Studies of Steric and Electronic Effects, J. Am. Chem. Soc. 111, 6524 (1989).
227. K. Morokuma, K. Yamashita and S. Yabushita, Potential Energy Surfaces of Several Elementary Chemical Reactions, in "Supercomputer Algorithms for Reactivity, Dynamics and Kinetics of Small Molecules," ed. A. Lagana, NATO ASI Series, (Kluwer, Dordrecht), p. 37 (1989).
226. N. Koga and K. Morokuma, Potential Energy Surface of Olefin Hydrogenation by Wilkinson Catalyst: Comparison Between trans and cis Intermediates, in "The Challenge of d and f Electrons: Theory and Computation," ed. D. Salahub and M. C. Zerner, Am. Chem. Soc. Series No.394, p. 77 (1989).
225. A. E. Dorigo and K. Morokuma, Theoretical Studies of Nucleophilic Additions of Organocopper Reagents to Acrolein. Rationalization of the Differences in Regioselectivity in the Reactions of Methylcopper and Methyllithium, J. Am. Chem. Soc. 111, 4635 (1989).
224. Y. Aoki, A. Imamura, and K. Morokuma, Self-Consistent-Field Variational Approach to the Interaction between a Polymer and a Small Molecule, Theo. Chem. Acta 75, 247 (1989).
223. P. N. Skancke, N. Koga, and K. Morokuma, A Theoretical Study of the Thermal Degenerate Rearrangement in Methylenecyclobutane, J. Am. Chem. Soc. 111, 1559 (1989).
222. S. Sakaki, T. Aizawa, N. Koga, K. Morokuma and K. Ohkubo, Electronic Structure and Enhanced Reactivity of Carbon Dioxide Coordinated with a Rhodium(I) Complex. An Ab Initio MO Study, Inorg. Chem. 28, 103 (1989).
221. S. Yabusita and K. Morokuma, Potential Energy Surfaces for Rotational Excitation of CH3 Product in Photodissociation of CH3I, Chem. Phys. Lett. 153, 517 (1988).
220. S. Nakamura and K. Morokuma, Theoretical Investigation of the Platinum Ketene Complex Pt(PR3)2(CH2=C=O) and Carbene Complex Pt(PR3)2(CH2)(CO), Organometallics, 7, 1904 (1988).
219. Y. Aoki, A. Imamura and K. Morokuma, Self-Consistent-Field Iterative Transfer Perturbation Method and its Application to the Interaction between a Polymer and a Small Molecule, J. Chem. Phys. 89, 1147 (1988).
218. K. Morokuma, W. T. Borden and D. A. Hrovat, Chair and Boat Transition States for the Cope Rearrangement. A CASSCF Study, J. Am. Chem. Soc. 110, 4474 (1988).
217. K. Yamashita and K. Morokuma, Theoretical Study of Absorption Process during Chemical Reactions: Potential Surface and Classical Trajectory Study on K + NaCl, J. Phys. Chem. 92, 3109 (1988).
216. C. Daniel, N. Koga, J. Han, X. Y. Fu and K. Morokuma, Ab Initio MO Study of the Full Catalytic Cycle of Olefin Hydrogenation by the Wilkinson Catalyst RhCl(PR3)3, J. Am. Chem. Soc. 110, 3773 (1988).
215. N. Koga, S. Q. Jin and K. Morokuma, Rearrangement through Berry Pseudorotation and Olefin Insertion of d8 Five Coordinate Rh(H)(C2H4)(CO)2(PH3). An ab Initio MO Study, J. Am. Chem. Soc. 110, 3417 (1988).
214. H. Shiraishi, K. Ishigure and K. Morokuma, An ESR Study on Solvated Electrons in Water and Alcohols: Difference in the g Factor and Related Analysis of the Electronic State by MO Calculation, J. Chem. Phys. 88, 4637 (1988).
213. N. Koga and K. Morokuma, SiC Agostic Interaction with Ti: Origin of Alkenyl Group Distortion in Ti(C(SiH2CH3)=CH2)X2+. An Ab Initio MO Study, J. Am. Chem. Soc. 110, 108 (1988).
212. I. Roeggen, K. Morokuma and K. Yamashita, On the Binding Energy of the Ground State of Be2, Chem. Phys. Lett. 140, 349 (1987).
211. K. Yamashita and K. Morokuma, Ab Initio Calculations of the Dipole Moments in Low-Lying Electronic States of the CCN Radical, Chem. Phys. Lett. 140 345 (1987).
210. P. N. Skancke, K. Yamashita, and K. Morokuma, A Theoretical Study of Thermal Reactions of Bicyclo[2.1.0]pent-2-ene, J. Am. Chem. Soc. 109, 4157 (1987).
209. S. Nakamura, M. Takahashi, R. Okazaki, and K. Morokuma, An Ab Initio MO Study of Isomers of NHS2 and HNO2, J. Am. Chem. Soc. 109, 4142 (1987).
208. S. Sakai and K. Morokuma, Theoretical Studies on the Acetylene-Vinylidene Rearrangement with a Metal Atom (Li, Be, B,Na, Mg, and Al), J. Phys. Chem. 91, 3661 (1987).
207. K. Yamashita, S. Yabushita, K. Morokuma, and I. Kusunoki, Reply to Comment by Farnell and Ogilvie on "Ab Initio Calculations of Doublet States of NH+," Chem. Phys. Lett. 137, 193 (1987).
206. N. Koga, C. Daniel, J. Han, X. Y. Fu, and K. Morokuma, Potential Energy Profile of a Full Catalytic Cycle of Olefin Hydrogenation by the Wilkinson Catalyst, J. Am. Chem. Soc. 109, 3455 (1987).
205. K. Yamanouchi, S. Kato, K. Morokuma, M. Sugie, H. Takeo, C. Matsumura, and K. Kuchitsu, Nuclear Quadrupole Coupling Tensors for Hydrazine, Methylhydrazine, and 1,2- Dimethylhydrazine As Determined by Microwave Spectroscopy and ab Initio Calculation, J. Phys. Chem. 91, 828 (1987).
204. X.-Y. Fu, R.-Z. Liu, and K. Morokuma, An Ab Initio MO Study of the Hydrogen Bond Complex between Cyclopropane and Hydrogen Fluoride, J. Mol. Sci. (Wuhan, China) 5, 21 (1987).
203. K. Morokuma and H. Sugeta, Ab Initio Derivative Calculation of Vibrational Circular Dichroism, Chem. Phys. Lett. 134, 23 (1987).
202. K. Ohta and K. Morokuma, An ab Initio MO Study on Electron Transfer in Gas-Phase Hydrated Clusters: O2-(H2O)n + O2 ® O2 + O2-(H2O)n (n=0, 1, and 2), J. Phys. Chem. 91, 401 (1987).
201. Z. Latajka, H. Ratajczak, K. Morokuma, and W. J. Orville-Thomas, Study of Correlation Effects on Stretching Force Constants of the H3N•••Lithium-Bonded and H3N•••HF Hydrogen- Bonded Complexes, J. Mol. Str. 146, 263 (1986).
200. J. Arafune, N. Koga, K. Morokuma, and T. Watanabe, Molecular Final-State Interactions in Triton b Decay, J. Phys. Soc. Jpn. 55, 3813 (1986).
199. J. Arafune, N. Koga, K. Morokuma, and T. Watanabe, Estimate of Molecular Effects on the Neutrino Mass Determination by Triton b Decay, J. Phys. Soc. Jpn. 55, 3806 (1986).
198. K. Yamashita and K. Morokuma, A Molecular Orbital Study of Protonated N2O, Chem. Phys. Lett. 131, 237 (1986).
197. N. Koga and K. Morokuma, Mechanism of Carbonyl Insertion Reaction of Pd and Pt Complexes. An ab Initio MO Study, J. Am. Chem. Soc. 108, 6136 (1986).
196. N. Koga and K. Morokuma, Transition State for Carbonyl and Olefin Insertion Reactions, in "Quantum Chemistry: The Challenge of Transition Metals and Coordination Chemistry," ed. A. Veillard, D. Reidel Publishing Co., p. 351 (1986).
195. S. Nagaoka, T. Takemura, H. Baba, N. Koga, and K. Morokuma, Ab Initio Study on the Low-Lying Triplet States of Chlorobenzene, J. Phys. Chem. 90, 759 (1986).
194. J. G. Yu, X. Y. Fu, R. Z. Liu, K. Yamashita, N. Koga, and K. Morokuma, Theoretical Study of Structures and Energies of [HCOO]+ and [COOH]+ and their Rearrangement, Chem. Phys. Lett. 125, 438 (1986).
193. Y. Sugawara, A. Y. Hirakawa, M. Tsuboi, S. Kato, and K. Morokuma, Ab Initio SCF MO Study on the Force Field of Amides, J. Mol. Spectr. 115, 21 (1986).
192. K. Ohta, G. L. Closs, K. Morokuma, and N. J. Green, Stereoelectronic Effects in Intramolecular Long-Distance Electron Transfer in Radical Anions as Predicted by Ab Initio MO Calculations, J. Am. Chem. Soc. 108, 1319 (1986).
191. I. Kusunoki, K. Yamashita, and K. Morokuma, Ab Initio Calculations of Doublet States of NH+, Chem. Phys. Lett. 123, 533 (1986).
190. Z. Latajka, K. Morokuma, H. Ratajczak, and W. J. Orville-Thomas, Stretching Force Constants of the H3N•••LiF Lithium Bonded and H3N•••HF Hydrogen-Bonded Complexes: Comparison Study at the SCF Level, J. Mol. Str. 135, 429 (1986).
189. Z. Latajka, W. B. Person, and K. Morokuma, An Ab Initio Calculation of the Infrared Spectrum and Tautomerism of Guanine, J. Mol. Str. 135, 253 (1986).
188. K. Kamiya and K. Morokuma, Potential Energy Surface and Reaction Mechanism for the Ion-Molecule Reaction: CH4 + CH4+ ® CH3 + CH5+, Chem. Phys. Lett. 123, 331 (1986).
187. S. Sakaki, H. Sato, Y. Imai, K. Morokuma, and K. Ohkubo, Comparison of Electronic Structure, Stereochemistry, and Coordinate Bonds between Ni(O)-SO2 Complexes and Nonmetal SO2 Complexes: An MO Study, Inorg. Chem. 24, 4538 (1985).
186. K. Ohta and K. Morokuma, An MO Study of SN2 Reactions in Hydraged Gas Clusters: (H2O)nOH- + CH3Cl(H2O)m ® HOCH3 + Cl- + (n+m)H2O, J. Phys. Chem. 89, 5845 (1985).
185. N. Koga and K. Morokuma, Alkyl Migration or Carbonyl Migration? Ab Initio MO Study of Reaction Mechanism for Carbonyl Insertion of Pd Complex, J. Am. Chem. Soc. 107, 7230 (1985).
184. N. Koga, S. Obara, K. Kitaura, and K. Morokuma, Role of Agostic Interaction in b-Elimination of Pd and Ni Complexes. An Ab Initio MO Study, J. Am. Chem. Soc. 107, 7109 (1985).
183. K. Abe, M. Hirota, and K. Morokuma, Preferred Conformation of 1-Phenyl-2-propanol. Ab Initio and Molecular Mechanics Calculations with Geometry Optimization, Bull. Chem. Soc. Jpn. 58, 2713 (1985).
182. N. Koga and K. Morokuma, Determination of the Lowest Energy Point on the Crossing Seam between Two Potential Surfaces Using the Energy Gradient, Chem. Phys. Lett. 119, 371 (1985).
181. K. Morokuma, K. Ohta, N. Koga, S. Obara, and E. R. Davidson, Potential-energy Surfaces for Chemical Reactions. Dimerization of CH2 and SiH2, the SN2 Reaction in Gas-phase Clusters and CH Activation in Transition-metal Complexes, Faraday Symp. Chem. Soc. 19, 49 (1985).
180. B. J. Yoon, K. Morokuma, and E. R. Davidson, Structure of Ice Ih. Ab Initio Two- and Three-body Water-water Potentials and Geometry Optimization, J. Chem. Phys. 83, 1223 (1985).
179. K. Ohta, E. R. Davidson and K. Morokuma, Dimerization Paths of CH2 and SiH2 Fragments to Ethylene, Disilene, and Silaethylene: MCSCF and MR-CI Study of Least and Non-Least Motion Paths, J. Am. Chem. Soc. 107, 3466 (1985).
178. S. Sakaki, K. Morokuma and K. Ohkubo, Ab Initio MO Study of the Coordination Modes and Bonding Nature in RhI-N2 Complexes, J. Am. Chem. Soc. 107, 2686 (1985).
177. K. Morokuma, Molecular Orbital Studies of Structure and Reactivity of Organosilicon Compounds, in H. Sakurai Ed., "Organosilicon and Bioorganosilicon Chemistry," Ellis Harwood Ltd., Chichester (1985), p. 33.
176. Y. Nishimura, M. Tsuboi, S. Kato, and K. Morokuma, In-Plane Vibrational Modes of Guanine from an ab Initio MO Calculation, Bull. Chem. Soc. Jpn., 58, 638 (1985).
175. L. L. Lohr, H. B. Schlegel, and K. Morokuma, Theoretical Studies of the Gas-Phase Proton Affinities of Molecules Containing Phosphorus-Carbon Multiple Bonds, J. Phys. Chem. 88, 1981 (1984).
174. S. Obara, K. Kitaura, and K. Morokuma, Reaction Mechanisms of Oxidative Addition [H2 + Pt0(PH3)2 ® PtII(H)2(PH3)2] and Reductive Elimination [PtII(H)(CH3)(PH3)2 ® CH4 + Pt0(PH3)2]. Ab Initio MO Study, J. Am. Chem. Soc. 106, 7482 (1984).
173. E. R. Davidson and K. Morokuma, A Proposed Antiferroelectric Structure for Proton Ordered Ice Ih, J. Chem. Phys. 81, 3741 (1984).
172. E. R. Davidson and K. Morokuma, On the Proton Field Gradient of Ice Ih, Chem. Phys. Lett. 111, 7 (1984).
171. Z.Latajka, S. Sakai, K. Morokuma, and H. Ratajczak, Possible Gas-Phase Ion Pairs in Amine-HCl Complexes. An Ab Initio Theoretical Study, Chem. Phys. Lett. 110, 464 (1984).
170. Y. Osamura, W. T. Borden, and K. Morokuma, Structure and Stability of Oxyallyl. An MCSCF Study, J. Am. Chem. Soc. 106, 5112 (1984).
169. K. Morokuma, M. Hanamura, and K. Akiba, Role of Sulfur d Orbitals in the S•••N Bond Stability of Ammonioalkylsulfuranes, Chem. Lett. 1557 (1984).
168. K. D. Sen, K. Ohta, and K. Morokuma, Relative Conformer Stability of Diphosphine and Phosphinodifluorophosphine: An Ab Initio Study, Theochem. 18, 287 (1984).
167. S. Obara, N. Koga and K. Morokuma, Intramolecular CH•••M Interaction: Ab Initio MO Study of the Structure of Ti(CH3)(PH3)2(X)2Y, J. Organomet. Chem. 270, C33 (1984).
166. N. Koga, S. Obara, and K. Morokuma, Intramolecular CH•••M Interaction: A Theoretical Study of the Structure of Six-coordinate Ti(C2H5)(PH3)2(X)2(Y), J. Am. Chem. Soc. 106, 4625 (1984).
165. Y. Osamura, S. Kato, K. Morokuma, D. Feller, E. R. Davidson, and W. T. Borden, Ab Initio Calculation of the Transition State for the Cope Rearrangement, J. Am. Chem. Soc. 106, 3362 (1984).
164. S. Hayashi, J. Umemura, S. Kato and K. Morokuma, Ab Initio Molecular Orbital Study on the Formic Acid Dimer, J. Phys. Chem. 88, 1330 (1984).
163. H. Yamataka, T. Ando, S. Nagase, M. Hanamura and K. Morokuma, Ab Initio MO Calculations of Isotope Effects in Model Processes of Neopentyl Ester Solvolysis, J. Org. Chem. 49, 631 (1984).
162. Y. Hamada, K. Hashiguchi, A. Y. Hirakawa, M. Tsuboi, M. Nakata, M. Tasumi, S. Kato and K. Morokuma, Vibrational Analysis of Ethylamines: Trans and Gauche Forms, J. Mol. Spectr. 102, 123 (1983).
161. L. L. Lohr, Jr., M. Hanamura and K. Morokuma, The 1,2-Hydrogen Shift as an Accompaniment to Ring Closure and Opening: Ab Initio MO Study of Thermal Rearrangements on the C2H3N Potential Energy Hypersurface, J. Am. Chem. Soc. 105, 5541 (1983).
160. K. Ohta, K. Kitaura, Y. Yoshioka and K. Morokuma, The Effective Fragment Potential Method - An Approximate Ab Initio MO Method for Large Molecules, Chem. Phys. Lett. 101, 12 (1983).
159. M. J. Wojcik, A. Y. Hirakawa, M. Tsuboi, S. Kato and K. Morokuma, Ab Initio MO Calculation of Force Constants and Dipole Derivatives for the Formamide Dimer. An Estimation of Hidrogen-bond Force Constants, Chem. Phys. Lett. 100, 523 (1983).
158. N. Tanaka, Y. Hamada, Y. Sugawara, M. Tsuboi, S. Kato and K. Morokuma, Force Field in the Hydrazine Molecule from Ab Initio MO Calculation, J. Mol. Spectr. 99, 245 (1983).
157. Y. Nishimura, T. Mizuguchi, M. Tsuji, S. Obara and K. Morokuma, Theoretical Studies on Low-lying Electronic States of the CCl+, SiCl+, and GeCl+ Ions, J. Chem. Phys. 78, 7260 (1983).
156. S. Sakaki, K. Kitaura, K. Morokuma and K. Ohkubo, Reaction Paths of CO Insertion into Pt(II)-CH3 Bond. An MO Study, J. Am. Chem. Soc. 105, 2280 (1983).
155. Y. Wakatsuki, O. Nomura, K. Kitaura, K. Morokuma and H. Yamazaki, Cobalt Methallocyles. II. On the Transformation of Bis(acetylene)cobalt to Cobaltacyclopentadiene, J. Am. Chem. Soc. 105, 1902 (1983).
154. S. Kato, K. Morokuma, D. Feller, E.R. Davidson and W. T. Borden, Ab Initio Study of m-Benzoquinodimethane, J. Am. Chem. Soc. 105, 1791 (1983).
153. S. Kato, R. L. Jaffe, A. Komornicki and K. Morokuma, A Theoretical Study on the Mechanism of Electronic to Vibrational Energy Transfer in Hg(3P) + CO Collisions, J. Chem. Phys. 78, 4567 (1983).
152. N. Washida, M. Suto, S. Nagase, U. Nagashima and K. Morokuma, Emission Spectra of CF3 Radicals. IV. Excitation Spectra, Quantum Yields, and Potential Energy Surfaces of the CF3 Fluorescences, J. Chem. Phys. 78, 1025 (1983).
151. S. Sakaki, K. Kitaura, K. Morokuma and K. Ohkubo, Ab Initio MO Study of Nickel(0) Complexes: Stereochemistry of Ni(PH3)2L (L=H2CO or (CO)2) and Comparison of Coordinate Bonds of Various Ligands, Inorg. Chem. 22, 104 (1983).
150. K. Morokuma, S. Kato, K. Kitaura, S. Obara, K. Ohta and M. Hanamura, Potential Energy Surfaces of Chemical Reactions, ed. P.O. Lowdin and B. Pullman, "New Horizons of Quantum Chemistry," p. 221 (1983).
149. Y. Hamada, N. Tanaka, Y. Sugawara, A. Y. Hirakawa, M. Tsuboi, S. Kato and K. Morokuma, Force Field in the Methylamine Molecule from Ab Initio MO Calculation, J. Mol. Spectr. 96, 313 (1982).
148. K. Ichikawa, Y. Hamada, Y. Sugawara, M. Tsuboi, S. Kato and K. Morokuma, Ab Initio Study on Cyanamide and Isocyanamide, Chem. Phys. 72, 301 (1982).
147. M. Aida, C. Nagata, I. Ohmine and K. Morokuma, Ab Initio Molecular Orbital Study of the Thermostability of the Extreme Thermopile t-RNA: Role of the Base Stacking, J. Theo. Biol. 99, 599 (1982).
146. K. Ohno and K. Morokuma, ed., Quantum Chemistry Literature Data Base, Supplement 1. Bibliography of Ab Initio Calculations for 1981, Theochem, 8, 1 (1982).
145. K. Morokuma, Potential Energy Surface of the SN2 Reaction in Hydrated Clusters, J. Am. Chem. Soc. 104, 3732 (1982).
144. K. Kitaura, K. Morokuma and I. G. Csizmadia, The Electronic Structure and Nickel Carbide, Theochem, 5, 119 (1982).
143. K. Ohno and K. Morokuma, ed., Quantum Chemistry Literature Data Base - Bibliography of ab Initio Calculations for 1978-1980, Elsevier, Amsterdam (1982).
142. K. Morokuma, Molecular Structure and Reaction Mechanisms as Studied by the ab Initio Energy Gradient Method, in "Frontiers of Chemistry," Ed. K. J. Laidler, Pergamon, Oxford (1982), p. 143.
141. S. Sakaki, K. Kitaura, and K. Morokuma, Structure and Coordinate Bonding Nature of Nickel(0) and Copper(I) Carbon Dioxide Complexes. An ab Initio Molecular Orbital Study, Inorg. Chem. 21, 760 (1982).
140. S. Obara, K. Kitaura and K. Morokuma, A Comparative Study of Ab Initio Effective Core Potential and All-Electron Calculations for Molecular Structures and Transition States, Theo. Chem. Acta 60, 227 (1981).
139. S. Sakai, S. Kato, K. Morokuma and I. Kusunoki, Potential Energy Surfaces of the Reaction: C+ + H2 ® CH+ + H, J. Chem. Phys. 75, 5398 (1981).
138. Y. Sugawara, A. Hirakawa, M. Tsuboi, S. Kato and K. Morokuma, Force Constants of Trans and Cis N-Methylformamide from Ab Initio SCF MO Calculations, Chem. Phys. 62, 339 (1981).
137. K. Morokuma and S. Kato, Potential Energy Characteristics for Chemical Reactions, ed. D. G. Truhlar, Plenum, New York (1981), p. 243.
136. K. Kitaura, S. Sakaki and K. Morokuma, Bonding in Ni(PH3)2(C2H4) and Ni(PH3)2(C2H2). An Ab Initio SCF-MO Study, Inorg. Chem. 20, 2292 (1981).
135. S. Kato and K. Morokuma, Photochemical Ring Opening Paths of Azirine-An Ab Initio GVB Energy Gradient Approach, Chem. Soc. Jpn. Chem. Lett. 1021 (1981).
134. Y. Osamura, Y. Yamabe, F. Hirota, H. Hosoya, S. Iwata, H. Kashiwagi, K. Morokuma, M. Togasi, S. Obara, K. Tanaka, and K. Ohno, Quantum Chemistry Literature Data Base, J. Chem. Inf. Comp. Sci. 21, 86 (1981).
133. K. Morokuma and K. Kitaura, Energy Decomposition Analysis of Molecular Interactions, in “Chemical Applications of Atomic and Molecular Electrostatic Potentials,” ed. P. Politzer and D. G. Truhlar, Plenum, New York (1981), p. 215.
132. S. Kato and K. Morokuma, A Theoretical Study of Unimolecular Reactions of Vinyl Fluoride. Potential Surface Characteristics and their Mechanistic Implications, J. Chem. Phys. 74, 6285 (1981).
131. K. Kitaura, S. Obara and K. Morokuma, Transition State of Oxidative Addition Reaction: Pt(PH3)2 + H2 ® Pt(H)2(PH3)2, J. Am. Chem. Soc. 103, 2891 (1981).
130. M. Hanamura, S. Nagase and K. Morokuma, The Stability and Nature of an Si-C Double Bond. An ab Initio MO Study for1,1-Dimethylsilaethylene, Tetrahedron Letters, 22, 1813 (1981).
129. Y. Nishimura, M. Tsuboi, S. Kato and K. Morokuma, In-Plane Vibrational Modes in the Uracil Molecule from an Ab Initio MO Calculation, J. Am. Chem. Soc. 103, 1354 (1981).
128. S. Nakagawa, H. Umeyama, K. Kitaura and K. Morokuma, A Molecular Orbital Study on Zinc-Water-Glu 270 System in Carboxypeptidase A, Chem. Pharm. Bull. (Tokyo) 29, 1 (1981).
127. K. Kitaura, S. Obara and K. Morokuma, Energy Gradient with the Effective Core Potential Approximation in the Ab Initio MO Method and its Application to the Structure of Pt(H)2(PH3)2, Chem. Phys. Lett. 77, 452 (1981).
126. I. Ohmine and K. Morokuma, Photoisomerization of Polyenes: Reaction Coordinate and Trajectory in Triplet Mechanism, J. Chem. Phys. 74, 564 (1981).
125. S. Sakai and K. Morokuma, Ab Initio Studies on the Electronic Structure of the FSO Radical, Chem. Phys. 52, 33 (1980).
124. S. Kato and K. Morokuma, Potential Energy Characteristics and Energy Partitioning in Chemical Reactions: Ab Initio MO Study of Four-Centered Elimination Reaction CH3CH2F ® CH2=CH2 + HF, J. Chem. Phys. 73, 3900 (1980).
123. G. Wipff and K. Morokuma, Nonplanarity of p Systems. An Ab Initio Study of Norbornene and Norbornadiene, Tetrahedron Lett. 21, 4445 (1980).
122. Y. Osamura, S. Yamabe, F. Hirota, H. Hosoya, S. Iwata, H. Kashiwagi, K. Morokuma, M. Togasi, S. Obara, K. Tanaka and K. Ohno, QCLDB-Quantum Chemistry Literature Data Base-A Trial, Int. J. Quantum Chem. 18, 393 (1980).
121. K. Morokuma and G. Wipff, Theoretical Evidence for Intramolecular Hydrogen Bonding in 7-Norbornenol, Chem. Phys. Lett. 74, 400 (1980).
120. I. Ohmine and K. Morokuma, Photoisomerization of Polyenes: Potential Energy Surfaces and Normal Mode Analysis, J. Chem. Phys. 73, 1907 (1980).
119. K. Morokuma and K. Kitaura, Variational Approach (SCF Ab Initio Calculations) to the Study of Molecular Interactions: the Origin of Molecular Interactions, in "Molecular Interactions," ed. H. Ratajczak and W. J. Orville-Thomas, John Wiley, P.21, (1980).
118. M. Kusunoki, K. Kitaura, K. Morokuma and C. Nagata, Molecular Orbital Study of Photosynthetic Water Decomposition: Roles of Manganese and Pronton-Accepting Site, FEBS Letters, 117, 179 (1980).
117. Y. Sugawara, Y. Hamada, A. Y. Hirakawa, M. Tsuboi, S. Kato and K. Morokuma, Ab Initio Calculation of Force Constants and Dipole Derivatives for Formamide, Chem. Phys. 50, 105 (1980).
116. T. F. George, J.- M. Yuan, R. L. Jaffe, A. Komornicki, K. Morokuma and B. M. Skuse, Semiclassical Study of the Quenching of Excited-State Fluorine Atom by Hydrogen Molecule: Comparison between Reactive and Nonreactive Processes, Isr. J. Chem. 19, 337 (1980).
115. I. Kusunoki, S. Sakai, S. Kato and K. Morokuma, Ab Initio Calculations of the a3P-b3S- Transition of CH+, J. Chem. Phys. 72, 6813 (1980).
114. K. Morokuma, S. Kato and K. Hirao, Substitution Effect on Formaldehyde Photochemistry. Potential Surface Characteristics of HFCO, J. Chem. Phys. 72, 6800 (1980).
113. S. Nagase, N. K. Ray and K. Morokuma, The Reaction Mechanism of Hydroboration. An Ab Initio MO Study on the C2H4 + BH3 Reaction, J. Am. Chem. Soc. 102, 4536 (1980).
112. K. Yamaguchi, S. Yabushita, T. Fueno, S. Kato, K. Morokuma and S. Iwata, Ab Initio UHF and UHF NO CI Approaches for Quasi-Degenerate Systems: Methylene Peroxide (CH2OO), Chem. Phys. Lett. 71, 563 (1980).
111. K. Yamaguchi, S. Yabushita, T. Fueno, S. Kato and K. Morokuma, Geometry Optimization of the Ring-Opened Oxirane Diradical: Mechanism of the Addition Reaction of the Triplet Oxygen Atom to Olefins, Chem. Phys. Lett. 70, 27 (1980).
110. S. Kato and K. Morokuma, Potential Energy Characteristics and Energy Partitioning in Chemical Reactions: Ab Initio MO Study of H2CCH2F ® H2CCHF + H Reaction, J. Chem. Phys. 72, 206 (1980).
109. H. F. King and K. Morokuma, Theory of the Rydberg Spectrum of Triatomic Hydrogen, J. Chem. Phys. 71, 3213 (1979).
108. J. O. Noell and K. Morokuma, Relative Stability of Bent and Linear Coordination of the Nitrosyl Ligand in Nitrosylpentaamminecobalt (III), Co(NH3)5NO+2. An Ab Initio Investigation, Inorg. Chem. 18, 2774 (1979).
107. S. Nagase, T. Fueno and K. Morokuma, An Ab Initio Approach to Organic Reaction Rates. Kinetic Isotope Effects in the Reaction H+C2H4 = C2H5, J. Am. Chem. Soc. 101, 5849 (1979).
106. K. Kitaura, C. Satoko and K. Morokuma, Total Energies of Molecules with the Local Density Functional Approximation and Gaussian Basis Sets, Chem. Phys. Lett. 65, 206 (1979).
105. S. Kato and K. Morokuma, Energy Gradient in a Multi-Configurational SCF Formalism and its Application to Geometry Optimization of Trimethylene Diradicals, Chem. Phys. Lett.65, 19 (1979).
104. T. Yamabe, K. Yamashita, K. Fukui and K. Morokuma, Structure of Protonated Thioformaldehyde, Chem. Phys. Lett. 63, 433 (1979).
103. B. D. Joshi and K. Morokuma, A Theoretical Investigation of the Structure of (Cl2F)+ and Protonated ClF, J. Am. Chem. Soc. 101, 1714 (1979).
102. G. R. Pack, G. H. Loew, S. Yamabe and K. Morokuma, Comparative Study of Semiempirical Methods for Calculating Interactions Between Large Molecules with an Application to the Actinomycin-Guanine Complex, Int. J. Quantum Chem.: Quantum Biology Symp. 5, 417 (1978).
101. S. Yamabe and K. Morokuma, A Theoretical Study on the Paths of Photodissociation: CH2=C=O ® CH2 + CO, J. Am. Chem. Soc. 100, 7551 (1978).
100. M. Tsuda, H. Touhara, K. Nakanishi, K. Kitaura and K. Morokuma, Calorimetric and Molecular Orbital Studies of Hydrogen Bonding between Hydrogen Fluoride and Cyclic, Ethers, J. Am. Chem. Soc. 100, 7189 (1978).
099. S. Nagase and K. Morokuma, An Ab Initio MO Study of Organic Reactions. The Energy, Charge and Spin Decomposition Analyses at the Transition State and Along the Reaction Pathway, J. Am. Chem. Soc. 100, 1666 (1978).
098. S. Nagase and K. Morokuma, The Relative Stability of Planar and Perpendicular Olefins, J. Am. Chem. Soc. 100, 1661 (1978).
097. A. Komornicki, K. Morokuma and T. F. George, Semiclassical Dynamics on Multiple Electronic Surfaces: Three-Dimensional Quasiclassical Treatment of Reactive F + H2, J. Chem. Phys. 67, 5012 (1977).
096. B. D. Joshi and K. Morokuma, Force Decomposition Analysis Along Reaction Coordinate, J. Chem. Phys. 67, 4880 (1977).
095. J. O. Noell and K. Morokuma, The Hydrated Electron as Studied by the Fractional Charge MO Model, J. Phys. Chem. 81, 2295 (1977).
094. K. Morokuma and H. Umeyama, The Origin of Barriers to Internal Rotation. An Energy Decomposition Study for CH3-CH3, and CH3-NH2 and CH3-OH, Chem. Phys. Lett. 49, 333 (1977).
093. K. Morokuma, Why Do Molecules Interact? The Origin of Electron Donor-Acceptor Interaction, Hydrogen Bonding and Proton Affinity, Acc. Chem. Res. 10, 294 (1977).
092. G. L. Bendazzoli, M. Raimondi, B. C. Garetz, T. F. George and K. Morokuma, Semi-Classical Study of Collision Induced Predissociation. Comparison of the Landau-Zener Model with the Method of Analytic Continuation, Theo. Chem. Acta, 44, 341 (1977).
091. S. Iwata and K. Morokuma, Molecular Orbital Studies of Hydrogen Bonds. X. The Ground and Low-Lying Excited States of Formic Acid Dimer, Theo. Chem. Acta, 44, 323 (1977).
090. K. Ishida, K. Morokuma and A. Komornicki, The Intrinsic Reaction Coordinate. An Ab initio Calculation for HNC ® HCN and H- +CH4 ® CH4 + H-, J. Chem. Phys. 66, 2153 (1977).
089. H. Umeyama and K. Morokuma, The Origin of Hydrogen Bonding. An Energy Decomposition Study. J. Am. Chem. Soc. 99, 1316 (1977).
088. K, Morokuma, G. H. Neems and S. Yamabe, Electronic Structure of the Exciplex R2CO-NR3 and Its Potochemical Implication, Tetrahedron Lett. 9, 767 (1977).
087. A. Komornicki, K. Ishida, K. Morokuma, R. Ditchfield and M. Conrad, Efficient Determination and Characterization of Transition States Using Ab Initio Methods, Chem. Phys. Lett. 45 595 (1977).
086. H. Umeyama, S. Yamabe and K. Morokuma, Molecular Orbital Studies of Electron Donor-Acceptor Complexes. IV. Energy Decomposition Analysis for Halogen Complexes: H3N-F2,H3N-Cl2, H3N-C1F, CH3H2N-C1F, H2CO-F2, HF-ClF and F2-F2, J. Am. Chem. Soc. 99, 330 (1977).
085. J. O. Noell and K. Morokuma, A Fractional Charge Model in the MO Theory and Its Application to Molecules in Solutions and Solids, J. Phys. Chem. 80, 2675 (1976).
084. A. Komornicki, T. F. George and K. Morokuma, How Much Do Multiple Electronic Surfaces Influence Chemical Reactivity? F + H2: A Case Study, J. Chem. Phys. 65, 4312 (1976).
083. H. Umeyama and K. Morokuma, Molecular Orbital Studies of Electron Donor-Acceptor Complexes. III. Energy and Charge Decomposition Analyses for Several Strong Complexes: OC-BH3, H3N-BH3, CH3H2N-BH3, (CH3)3N-BH3, and H3N-BF3, J. Am. Chem. Soc. 98, 7208 (1976).
082. H. Umeyama and K. Morokuma, Origin of the Alkyl Substitutent Effect in the Basicity of Amines, Alchols and Ethers, J. Am. Chem. Soc. 98, 4400 (1976).
081. A. Komornicki, T. F. George and K. Morokuma, Decoupling Scheme for a Semiclassical Treatment of Electronic Transitions in Atom-Diatom Collisions: Real-Valued Trajectories and Local Analytic Continuation, J. Chem. Phys. 65, 48 (1976).
080. R. L. Jaffe and K. Morokuma, MCSCF Potential Energy Surface for Photodissociation of Formaldehyde, J. Chem. Phys. 64, 4881 (1976).
079. K. Kitaura and K. Morokuma, A New Energy Decomposition Scheme for Molecular Interactions within the Hartree-Fock Approximation, Int. J. Quantum Chem. 10, 325 (1976).
078. P. Pechukas, T. F. George, K. Morokuma, F. J. McLafferty and J.R. Laing, Analytic Structure of Eigenvalue Problem as Used in Semiclassical Theory of Electronically Inelastic Collisions, J. Chem. Phys. 64, 1099 (1976).
077. R. L. Jaffe, A. D. Isaacson, J. R. Laing, K. Morokuma and T. F. George, Calculations of Potential Energy Surfaces in the Complex Plane. V. The 2S+ and 2P States of the HF+, Theo. Chem. Acta 40, (1975).
076. J. O. Noell and K. Morokuma, A Simple Model of Solvation within the Molecular Orbital Theory, Chem. Phys. Lett. 36, 465 (1975).
075. W. A. Lathan, G. R. Pack and K. Morokuma, Molecular Orbital Studies of Electron Donor-Acceptor Complexes. II. Carbonyl Cyanide-Benzene Complex and Dispersion Energy Contribution, J. Am. Chem. Soc. 97, 6624 (1975).
074. H. Umeyama, K. Kitaura and K. Morokuma, Energy Decomposition Analysis Along the Reaction Coordinate. Theory and Example: F- + HF ® [FHF]-, Chem. Phys. Lett. 36, 11 (1975).
073. R. L. Jaffe, K. Morokuma and T. F. George, Ab initio and Semiempirical Study of Multiple Surfaces and Their Analytic Continuation for Collinear F(2P3/2, 2P1/2) + H2 ® FH + H, J. Chem. Phys. 63, 3417 (1975).
072. S. Yamabe and K. Morokuma, Molecular Orbital Studies of Hydrogen Bonds. IX. Electron Distribution Analysis, J. Am. Chem. Soc. 97, 4458 (1975).
071. A. D. Isaacson and K. Morokuma, Molecular Orbital Studies of Hydrogen Bonds, VIII. Malonaldehyde and Symmetric Hydrogen Bonding in Neutral Species, J. Am. Chem. Soc. 97, 4453 (1975).
070. W. A. Lathan and K. Morokuma, Molecular Orbital Studies of Electron Donor-Acceptor Complexes. I. Carbonyl Cyanide-ROR and Tetracyanoethylene-ROR Complexes, J. Am. Chem. Soc. 97, 3615 (1975).
069. S. Iwata and K. Morokuma, Molecular Orbital Studies of Hydrogen Bonds. VI. Origin of Red Shift of p-p* Transitions. trans-Acrolein-Water Complex, J. Am Chem. Soc. 97, 966 (1975).
068. Y.-W. Lin, T. F. George and K. Morokuma, Semiclassical Treatment of Charge Exchange at Low Energies: Collinear H+ + H2 Collisions, J. Phys. B 8, 265 (1975).
067. T. F. George, K. Morokuma and Y.-W. Lin, Real and Complex Intersections between Potential Energy Surfaces of the Same Symmetry in Polyatomic Systems, Chem. Phys. Lett. 30, 54 (1975).
066. Y.-W. Lin, K. Morokuma and T. F. George, Semiclassical Treatment of Electronic Transitions in Molecular Collisions: Three-Dimensional H+ + D2 ® HD+ + D, Chem. Phys. Lett. 30, 49 (1975).
065. R. L. Jaffe, K. Morokuma and T. F. George, Calculations of Potential Energy Surfaces in the Complex Plane. IV. Ab Initio Surfaces for H3+, J. Chem. Phys. 61, 4717 (1974).
064. K. Morokuma and K. F. Freed, Exactly Solvable Model for Nonradiative Decay with Variable Coupling Strength, J. Chem. Phys.61, 4342 (1974).
063. R. L. Jaffe, K. Morokuma and T. F. George, Calculations of Potential Energy Surfaces in the Complex Plane. III. Branch Point Structure and Rational-Fractions, Mol. Phys. 28, 1489 (1974).
062. R. L. Jaffe, D. M. Hayes and K. Morokuma, Photodissociation of Formaldehyde: Potential Energy Surfaces for H2CO* ® H2 + CO, J. Chem. Phys. 60, 5108 (1974).
061. Y.-W. Lin, K. Morokuma and T. F. George, Semiclassical Treatment of Electronic Transitions in Molecular Collisions: Collinear H+ + D2 ® HD+ + D, J. Chem. Phys. 60, 4311 (1974).
060. S. Iwata and K. Morokuma, Multi-Configuration Electron-Hole Potential Method for Excited States, Theo. Chem. Acta 33, 297 (1974).
059. K. Morokuma, S. Iwata and W. A. Lathan, Molecular Interaction in Ground and Excited States in "The World of Quantum Chemistry, Proceedings of the First International Congress of Quantum Chemistry," Ed. R. Daudel and B. Pullman, D. Reidel Pub. Co., 1974., pp. 277-316.
058. K. Morokuma and T. F. George, Ab Initio Calculations of Potential Energy Surfaces in the Complex Plane II. Comparison with Different Methods of Analytic Continuation, Chem. Phys. 2, 129 (1973).
057. S. Iwata and K. Morokuma, Molecular Orbital Studies of Hydrogen Bonds. V. Analysis of the Hydrogen Bond Energy between Lower Excited States of H2CO and H2O, J. Am. Chem. Soc. 95, 7563 (1973).
056. Y.-W. Lin, T. F. George and K. Morokuma, Electronic Transitions in Collinear H+ + D2 (v=0) ® HD+ (v=0,1) + D via Classical Trajectories in Complex Time and Complex Phase Space, Chem. Phys. Lett. 22, 547 (1973).
055. K. Morokuma and T. F. George, Ab Initio Calculations of Potential Energy Surfaces in the Complex Plane: I. General Theory and One-Electron Example, J. Chem. Phys. 59, 1959 (1973).
054. S. Iwata and K. Morokuma, Molecular Orbital Studies of Hydrogen Bonds. IV. Hydrogen Bonds in Excited States of H2CO with H2O, Chem. Phys. Lett. 19, 94 (1973).
053. K. Morokuma and S. Iwata, Extended Hartree Fock Theory for Excited States, Chem. Phys. Lett. 16, 192 (1972).
052. S. M. Davis, K. Morokuma and R.W. Kreilick, Free Radicals with Large Negative Spin Densities, J. Am. Chem. Soc. 94, 5588 (1972).
051. H. Konishi and K. Morokuma, Ab Initio Studies of Hyperfine Coupling in Free Radicals. II. CH3, CH2F and a-Fluorine Spin Coupling Parameters, J. Am. Chem. Soc. 94, 5603 (1972).
050. K. Morokuma and R. E. Davis, Potential Energy Surface for the Hydrogen Abstraction and Exchange in the H + CH4 System, J. Am. Chem. Soc. 95, 1060 (1972).
049. D. M. Hayes and K. Morokuma, Theoretical Studies of Carbonyl Photochemistry. I. Ab Initio Potential Energy Surfaces for the Photodissociation H2CO ® H + HCO, Chem. Phys. Lett. 12, 539 (1972).
048. H. Konishi and K. Morokuma, Ab Initio Studies of Hyperfine Coupling in Free Radicals. I. Augmented Basis Functions, Chem. Phys. Lett. 12, 408 (1971).
047. S. T. Lee and K. Morokuma, Ab Initio Molecular Orbital Studies on the Structure of the Nitrenium Ion and its Implication, J. Am. Chem. Soc. 93, 6863 (1971).
046. D. M. Schrader and K. Morokuma, Orbital Following and Hyperfine Interaction in CH3, Mol. Phys. 21, 1033 (1971).
045. K. Morokuma, Molecular Orbital Studies of Hydrogen Bonds. III. C=O•••H-O Hydrogen Bond in H2CO•••H2O and H2CO•••2H2O, J. Chem. Phys. 55, 1236 (1971).
044. K. Morokuma and H. Konishi, Diffuse Orbitals in Lower States of the Oxygen Molecule, J. Chem. Phys. 55, 402 (1971).
043. K. Morokuma and M. Karplus, Collision Dynamics and the Statistical Theories of Chemical Reactions. II. Comparison of Reaction Probabilities, J. Chem. Phys. 55, 63 (1971).
042. K. Morokuma, Electronic Structures of Linear Polymers. III. CNDO/2 Calculation for Polyglycine, Chem. Phys. Lett. 9, 129 (1971).
041. K. Morokuma, Electronic Structures of Linear Polymers. II. Formulation and CNDO/2 Calculation for Polyethylene and Poly(tetrafluoroethylene), J. Chem. Phys. 54, 962 (1971).
040. P. W. Kopf, K. Morokuma and R. W. Kreilick, Magnetic Resonance Studies of Biradicals, III: Verdazyl Mono and Biradicals, J. Chem. Phys. 54, 105 (1971).
039. K. Morokuma, The Electronic Structures of Infinite Linear Polymers, Chem. Phys. Lett. 6, 186 (1970).
038. K. Morokuma and J. R. Winick, Molecular-Orbital Studies of Hydrogen Bonds: Dimeric H2O with the Slater Minimal Basis Set, J. Chem. Phys. 52, 1301 (1970).
037. K. Morokuma, B. C. Eu and M. Karplus, Collision Dynamics and the Statistical Theories of Chemical Reactions. I. Average Cross Section from Transition-State Theory, J. Chem. Phys. 51, 5193 (1969).
036. K. Morokuma, Symmetric Versus Asymmetric Hydrogen Bonds in Polymeric Water, Chem. Phys. Lett. 4, 358 (1969).
035. K. Morokuma, Molecular Orbital Interpretation of Fluorine Hyperfine Splitting in the Trifluoromethyl Group, J. Am. Chem. Soc. 91, 5412 (1969).
034. K. Morokuma, L. Pedersen and M. Karplus, Structure of CH3 and CF3, J. Chem. Phys. 48, 4801 (1968).
033. K. Morokuma and L. Pedersen, Molecular-Orbital Studies of Hydrogen Bonds. An Ab Initio Calculation for Dimeric H2O, J. Chem. Phys. 48, 3275 (1968).
032. K. Morokuma, L. Pedersen and M. Karplus, Vibrational vs. Translational Activation in the H2, H2 and H2, D2 Exchange Reactions, J. Am. Chem. Soc. 89, 5064 (1967).
031. L. Pedersen and K. Morokuma, Ab Initio Calculation of the Barriers to Internal Rotation of CH3CH3, CH2NH2, CH3OH, N2H4, H2O2, and NH2OH, J. Chem. Phys. 46, 3941 (1967).
030. T. Yonezawa, H. Konishi, H. Kato, K. Morokuma and K. Fukui, Electronic Structure of Several Reaction Intermediates, J. Chem. Soc. Jpn. Ind. Chem. Sect. 69, 869 (1966).
029. T. Kawamura, S. Matsunami, K. Morokuma and T. Yonezawa, A Semi-Empirical Unrestricted SCF Calculation of the Trans-Stilbene Anion Radical, Bull. Chem. Soc. Jpn. 39, 1082 (1966).
028. K. Morokuma, H. Kato, T. Yonezawa and K. Fukui, A Molecular Orbital Study of the Nucleophilic Substitution of Methyl Chloride, Bull. Chem. Soc. Jpn. 38, 1749 (1965).
027. K. Morokuma, T. Yonezawa, H. Kato and K. Fukui, A Molecular Orbital Treatment of Hydrogen Bonds. I. Preliminary Results, Bull. Chem. Soc. Jpn. 38, 1263 (1965).
026. H. Kato, T. Yonezawa, K. Morokuma and K. Fukui, The Electronic Structures of NO2, NO2+, NO2-, Bull. Chem. Soc. Jpn. 37, 1710 (1964).
025. K. Morokuma, S. Ohnishi, T. Masuda and K. Fukui, A Theoretical Assignment of ESR Spectra of Cyclohexadienyl and Phenyl Radicals, Bull. Chem. Soc. Jpn. 36, 1228 (1963).
024. K. Morokuma, H. Kato and K. Fukui, The Electronic Structure and Antioxydizing Activities of Substituted Phenols, Bull. Chem. Soc. Jpn. 36, 541 (1963).
023. K. Morokuma and K. Fukui, The Angular Dependency of the ESR Proton Hyperfine Coupling Constant of the CH2 Group, Bull. Chem. Soc. Jpn. 36, 534 (1963).
022. K. Morokuma, K. Fukui, H. Kato and T. Yonezawa, The Polarographic Reduction and Electronic Structures of Organic Halides, Bull. Chem. Soc. Jpn. 36, 217 (1963).
021. K. Morokuma, K. Fukui, T. Yonezawa and H. Kato, s Electronic Structures and Some Physicochemical Properties of Halogenated Conjugated Hydrocarbons, Bull. Chem. Soc. Jpn. 36, 47 (1963).
020. K. Morokuma, T. Yonezawa and K. Fukui, A Simple MO Method of Discussing the Electronic Structures of Stereoisomers, Bull. Chem. Soc. Jpn. 35, 1646 (1962).
019. K. Fukui, T. Yonezawa, C. Nagata, H. Kato, A. Imamura and K. Morokuma, Frontier Electron Theory and its Biochemical Applications, Selecta Chimica (Brazil) 20, 63 (1962).
018. K. Fukui, H. Kato, T. Yonezawa, K. Morokuma, A. Imamura and C. Nagata, s-Electronic Structures in Conjugated Systems, Bull. Chem. Soc. Jpn. 35, 38 (1962).
017. K. Morokuma, K. Fukui, C. Nagata and A. Imamura, Electronic Structure and Biochemical Activities in Diethyl Phenyl Phosphates, Bull. Chem. Soc. Jpn. 34, 1224 (1961).
016. K. Morokuma, K. Fukui and T. Yonezawa, An Attempt to Discuss Reactivities of Excited Molecules by the Molecular Orbital Method, Bull. Chem. Soc. Jpn. 34, 1179 (1961).
015. K. Fukui, T. Yonezawa, H. Kato and K. Morokuma, A UAO Treatment of the van der Waals Forces, Bull. Chem. Soc. Jpn. 34, 747 (1961).
014. K. Fukui, T. Yonezawa and K. Morokuma, On Cross Termination in Radical Polymerization, J. Polymer Sci. 49, S11 (1961).
013. K. Fukui, C. Nagata, T. Yonezawa, A. Imamura and K. Morokuma, On the Relation between the Electronic Structure and Antitumor Activity of Carcinostatic Compounds, Gann (Cancer) 52, 1 (1961).
012. K. Fukui, C. Nagata, T. Yonezawa and K. Morokuma, Theoretical Reactivity Index of Addition in the Frontier Electron Theory, Bull. Chem. Soc. Jpn. 34, 230 (1961).
011. K. Morokuma, K. Fukui and C. Nagata, A Molecular Orbital Treatment of Phosphate Bonds of Biochemical Interest. I. Simple LCAO MO Treatment, Bull. Chem. Soc. Jpn. 33, 1215 (1960).
010. K. Morokuma, K. Fukui, K. Yonezawa and C. Nagata, A further Study of Simple LCAO MO Perturbation Treatment of Conjugated Molecules, Bull. Chem. Soc. Jpn. 33, 1215 (1960).
009. K. Fukui, T. Yonezawa, C. Nagata and K. Morokuma, Charge Transfer Mechanism of Reaction of Conjugated Molecules, J. Chem. Phys. 32, 1743 (1960).
008. K. Fukui, C. Nagata, A. Imamura and K. Morokuma, Electronic Structure and Antitumor Activity of Stilbene Derivatives, Gann (Cancer) 50, Suppl. 25 (1959).
007. K. Morokuma, T. Asada and J. Furukawa, Molecular Orbital Considerations on the Reactivities of Vinyl Compounds. III. Polarographic Reduction, J. Polymer Sci. 40, 511 (1959).
006. K. Fukui, C. Nagata, T. Yonezawa, H. Kato and K. Morokuma, Novel Perturbation Theory in Simple LCAO Treatment of Conjugated Molecules - Method of Perturbed Determinant, J. Chem. Phys. 31, 287 (1959).
005. K. Morokuma, K. Fukui and T. Yonezawa, Localization Energy with Electronic Interaction, Bull. Chem. Soc. Jpn. 32, 1015 (1959).
004. T. Fueno, K. Asada, K. Morokuma and J. Furukawa, Polarographic Half-wave Reduction Potentials of Vinyl Compounds and Their Molecular Orbital Computation, Bull. Chem. Soc. Jpn. 32, 1003 (1959).
003. K. Morokuma, K. Fukui and T. Yonezawa, LCAO SCF Calculation on Anthracene and Reactivity Indexes in SCF Method, Bull. Chem. Soc. Jpn. 32, 853 (1959).
002. T. Fueno, K. Morokuma and J. Furukawa, A Molecular Orbital Consideration on the Polarographic Potentials of Aromatic Ketones, Bull. Inst. Chem. Res., Kyoto University 36, 96 (1958).
001. T. Fueno, K. Morokuma and J. Furukawa, A Molecular Orbital Consideration on the Polarographic Reduction of Stilbene Derivatives, Bull. Inst. Chem. Res., Kyoto University 36, 87 (1958).