Journal of Computational Chemistry

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Vectorization of the general Monte Carlo classical trajectory program VENUS
Journal of Computational Chemistry - Tập 12 Số 8 - Trang 1014-1024 - 1991
Xiche Hu, William L. Hase, Tony Pirraglia
Dynamics of ethyl radical decomposition. II. Applicability of classical mechanics to large‐molecule unimolecular reaction dynamics
Journal of Computational Chemistry - Tập 3 Số 3 - Trang 335-343 - 1982
William L. Hase, Daniel G. Buckowski
Comparison of a posteriori and a priori BSSE correction schemes for SCF intermolecular energies
Journal of Computational Chemistry - Tập 14 Số 4 - Trang 401-409 - 1993
P. Valiron, Ágnes Vibók, I. Mayer
Validity of the Hammond postulate and constraints on general one‐dimensional reaction barriers
Journal of Computational Chemistry - Tập 9 Số 7 - Trang 728-744 - 1988
Gustavo A. Arteca, Paul G. Mezey
Rate constants for hydrogen abstraction reactions by the hydroperoxyl radical from methanol, ethenol, acetaldehyde, toluene, and phenol
Journal of Computational Chemistry - Tập 32 Số 8 - Trang 1725-1733 - 2011
Mohammednoor Altarawneh, Ala’a H. Al‐Muhtaseb, Bogdan Z. Dlugogorski, Eric M. Kennedy, John C. Mackie
Fast, efficient generation of high‐quality atomic charges. AM1‐BCC model: II. Parameterization and validation
Journal of Computational Chemistry - Tập 23 Số 16 - Trang 1623-1641 - 2002
Araz Jakalian, D. B. Jack, Christopher I. Bayly
Remarks on the use of the apparent surface charges (ASC) methods in solvation problems: Iterative versus matrix‐inversion procedures and the renormalization of the apparent charges
Journal of Computational Chemistry - Tập 16 Số 12 - Trang 1449-1458 - 1995
Roberto Cammi, J. Tomasi
SwissParam: A fast force field generation tool for small organic molecules
Journal of Computational Chemistry - Tập 32 Số 11 - Trang 2359-2368 - 2011
Vincent Zoete, Michel A. Cuendet, Aurélien Grosdidier, Olivier Michielin
Quantitative structure-property relationship modeling of Grätzel solar cell dyes
Journal of Computational Chemistry - Tập 35 Số 3 - Trang 214-226 - 2014
Vishwesh Venkatraman, Per‐Olof Åstrand, Bjørn K. Alsberg
13C shielding tensors of crystalline amino acids and peptides: Theoretical predictions based on periodic structure models
Journal of Computational Chemistry - Tập 30 Số 2 - Trang 222-235 - 2009
Anmin Zheng, Shang-Bin Liu, Feng Deng
Tổng số: 156   
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