BibSonomy publications for /author/Morokuma http://www.bibsonomy.org/author/Morokuma BibSonomy RSS Feed for /author/Morokuma Electronic reorganization: Origin of sigma trans promotion effect. dblp http://www.bibsonomy.org/bibtex/2b4beac65276ee5efb3d5d9654ed1d95d/dblp dblp 2007-11-27T00:00:00+01:00 dblp
Electronic reorganization: Origin of sigma trans promotion effect.
Dmitry V. Khoroshun and Djamaladdin G. Musaev and Keiji Morokuma Journal of Computational Chemistry 28 423-441 (2007)
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]]> A Dynamic Retargettable Multi-Protocol RFID Reader/Writer. dblp http://www.bibsonomy.org/bibtex/24b660a84132cf1aaa917c3afce0d4292/dblp dblp 2007-06-06T00:00:00+02:00 dblp
A Dynamic Retargettable Multi-Protocol RFID Reader/Writer.
Shinsuke Kobayashi and Ken Sakamura and Tatsushi Morokuma AINA Workshops (2) 340-346 (2007)
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]]> A DFT study of the mechanism of Ni superoxide dismutase (NiSOD): Role of the active site cysteine-6 residue in the oxidative half-reaction. dblp http://www.bibsonomy.org/bibtex/20b094ab6d3cdb5bf17a5bb9cf72f173c/dblp dblp 2007-01-29T00:00:00+01:00 dblp
A DFT study of the mechanism of Ni superoxide dismutase (NiSOD): Role of the active site cysteine-6 residue in the oxidative half-reaction.
Rajeev Prabhakar and Keiji Morokuma and Djamaladdin G. Musaev Journal of Computational Chemistry 27 1438-1445 (2006)
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]]> Ab initio molecular orbital study of the mechanism of photodissociation of trans-azomethane http://www.bibsonomy.org/bibtex/23e1816b4a947ed26587390f7677129d5/hlwoodcock hlwoodcock 2006-06-16T05:03:46+02:00 azo-compounds basis bibtex-import coefficients decomposition dissociation dynamics electronic-spectra optimization photochemistry photoelectron-spectroscopy sets simultaneous-
Ab initio molecular orbital study of the mechanism of photodissociation of trans-azomethane
R. F. Liu and Q. Cui and K. M. Dunn and K. Morokuma J. Chem. Phys. 105 2333--2345 (1996)
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]]> Potential-energy surfaces and their dynamic implications http://www.bibsonomy.org/bibtex/211add4c0d975fe3bd92d5bfdadf2a4e9/hlwoodcock hlwoodcock 2006-06-16T05:03:46+02:00 bibtex-import chemistry constants mechanism molecular-dynamics n-h nonadiabatic photodissociation rate reaction-path reactions theoretical theory transition-state treatment unimolecular
Potential-energy surfaces and their dynamic implications
K. Morokuma and Q. Cui and Z. W. Liu Faraday Discussions 71--89 (1998)
to bibtex-import chemistry constants mechanism molecular-dynamics n-h nonadiabatic photodissociation rate reaction-path reactions theoretical theory transition-state treatment unimolecular by hlwoodcock on 2006-06-16 05:03:46
]]> Analytical second derivatives for effective core potential. application to transition structures of cp(2)ru(2)(mu-h)(4) and to the mechanism of reaction cu+ch(2)n(2) http://www.bibsonomy.org/bibtex/2120c815f80c901975993d491c0b5fe89/hlwoodcock hlwoodcock 2006-06-16T05:03:46+02:00 abinitio approximation atoms basis-sets bibtex-import calculations copper cuch2 density-functional exchange gradient integrals methylene mo molecular thermochemistry
Analytical second derivatives for effective core potential. application to transition structures of cp(2)ru(2)(mu-h)(4) and to the mechanism of reaction cu+ch(2)n(2)
Q. Cui and D. G. Musaev and M. Svensson and K. Morokuma J. Phys. Chem. 100 10936--10944 (1996)
to abinitio approximation atoms basis-sets bibtex-import calculations copper cuch2 density-functional exchange gradient integrals methylene mo molecular thermochemistry by hlwoodcock on 2006-06-16 05:03:46
]]> An ab initio study of the dissociation of hnco in the s-1 electronic state http://www.bibsonomy.org/bibtex/2f1963a09d55de3e2313d69e6b90b717c/hlwoodcock hlwoodcock 2006-06-16T05:03:46+02:00 acid bibtex-import energy heat isocyanic n-h photodissociation singlet surfaces
An ab initio study of the dissociation of hnco in the s-1 electronic state
J. E. Stevens and Q. Cui and K. Morokuma J. Chem. Phys. 108 1452--1458 (1998)
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]]> Ab initio study on the mechanism of c2h2+nh3 reaction: efficient charge transfer and proton transfer processes competing with stable complex formation http://www.bibsonomy.org/bibtex/213ee727ee9c3cca3c7172ffe983a2497/hlwoodcock hlwoodcock 2006-06-16T05:03:46+02:00 bibtex-import density-functional exchange potential-energy states surfaces system thermochemistry
Ab initio study on the mechanism of c2h2+nh3 reaction: efficient charge transfer and proton transfer processes competing with stable complex formation
Q. Cui and K. Morokuma J. Chem. Phys. 108 4021--4030 (1998)
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]]> The spin-forbidden reaction ch((2)pi)+n-2 -> hcn+n(s-4) revisited i. ab initio study of the potential energy surfaces http://www.bibsonomy.org/bibtex/22fada17e34b07540e8465c247dc09fe0/hlwoodcock hlwoodcock 2006-06-16T05:03:46+02:00 approximation bibtex-import energy exchange frequencies mechanism model nonadiabatic path potential processes surfaces
The spin-forbidden reaction ch((2)pi)+n-2 -> hcn+n(s-4) revisited i. ab initio study of the potential energy surfaces
Q. Cui and K. Morokuma Theor. Chem. Acc. 102 127--133 (1999)
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]]> An ab initio investigation of spin-allowed and spin-forbidden pathways of the gas phase reactions of o(p-3)+c2h5i http://www.bibsonomy.org/bibtex/2e5320bfcd1cfc872ca8c5c595673b2cb/hlwoodcock hlwoodcock 2006-06-16T05:03:46+02:00 bibtex-import density-functional dynamics exchange hoi molecules potentials spectroscopy thermochemistry
An ab initio investigation of spin-allowed and spin-forbidden pathways of the gas phase reactions of o(p-3)+c2h5i
J. E. Stevens and Q. Cui and K. Morokuma J. Chem. Phys. 108 1544--1551 (1998)
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