Journal Article
Tetra-hydrides of the third-row transition elements: spin–orbit coupling effects on geometrical deformation in WH4 and OsH4
Taka-aki Hisashima, Takeshi Matsushita, Toshio Asada, Shiro Koseki and Azumao Toyota
Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta), 2008, Volume 120, Numbers 1-3, Pages 85-94
Journal Article
Ab initio molecular orbital study of the insertion of H2 into POSS compounds
T. Kudo, M. Akasaka and M. S. Gordon
Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta), 2008, Volume 120, Numbers 1-3, Pages 155-166
Journal Article
An ab initio molecular dynamics study on the dissociative recombination reaction of HD2O+ + e−
Megumi Kayanuma, Tetsuya Taketsugu and Keisaku Ishii
Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta), 2008, Volume 120, Numbers 1-3, Pages 191-198
Journal Article
Thermal [1,3] sigmatropic rearrangements of bicyclic and tricyclic vinylcyclobutanes: a gray zone between the concerted and stepwise extremes
Hai-Rong Tao and De-Cai Fang
Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta), 2008, Volume 121, Numbers 1-2, Pages 91-101
Journal Article
Ab initio electronic structure theory as an aid to understanding excited state hydrogen transfer in moderate to large systems
Simon P. Webb
Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta), 2006, Volume 116, Numbers 1-3, Pages 355-372
Book Chapter
Coarse-Grained Intermolecular Potentials Derived From The Effective Fragment Potential: Application To Water, Benzene, And Carbon Tetrachloride
Gaurav Pranami, Lyudmila Slipchenko, Monica H. Lamm and Mark S. Gordon
Challenges and Advances in Computational Chemistry and Physics, 1, Volume 7, Multi-scale Quantum Models for Biocatalysis, Part II, Pages 197-218
Journal Article
Partial Hessian vibrational analysis: the localization of the molecular vibrational energy and entropy
Hui Li and Jan H. Jensen
Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta), 2001, Volume 107, Number 4, Pages 211-219
Journal Article
An ab initio study of the structure of two-, three- and five-dimersilicon clusters: An approach to the Si(100) surface
Yousung Jung, Yoshinubu Akinaga, Kenneth D. Jordan and Mark S. Gordon
Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta), 2003, Volume 109, Number 5, Pages 268-273
Journal Article
Intrinsic local constituents of molecular electronic wave functions. I. Exact representation of the density matrix in terms of chemically deformed and oriented atomic minimal basis set orbitals
Joseph Ivanic, Gregory J. Atchity and Klaus Ruedenberg
Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta), 2008, Volume 120, Numbers 1-3, Pages 281-294
Journal Article
Assessment of Two Surface Monte Carlo (TSMC) method to find stationary points of (H2O)15 and (H2O)20 clusters
Pradipta Bandyopadhyay
Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta), 2008, Volume 120, Numbers 1-3, Pages 307-312