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
AbstractThe general chemical dynamics computer program VENUS is used to perform classical trajectory simulations for large polyatomic systems, with many atoms and complicated potential energy functions. To simulate an ensemble of many trajectories requires a large amount of CPU time. Since each trajectory is independent, it is possible to parallel process a large s...... hiện toàn bộ
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
AbstractThe classical trajectory method is used to investigate the unimolecular dynamics of ethyl radical dissociation. It is found that chaotic trajectories need not be backward integrable to yield accurate lifetime, and product energy and angular momenta distributions. This allows the use of large numerical integration step sizes in trajectory calculations. The p...... hiện toàn bộ
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
AbstractA systematic SCF study has been undertaken to compare the conventional a posteriori Boys–Bernardi BSSE correction scheme with our recent CHA/F method in which BSSE is excluded in a priori manner. Potential curves have been obtained for nine simple hydrogen‐bonded systems by using nine different basis set...... hiện toàn bộ
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
AbstractThe Hammond postulate is a useful, qualitative tool that interrelates structural similarities between reactants, transition structures, and products with the exo‐ or endothermicity of reactions. It applies to most chemical reactions, although several exceptions are known. In this study the following problem is addressed: is it possible to formulate conditio...... hiện toàn bộ
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
AbstractAn important step in the initial oxidation of hydrocarbons at low to intermediate temperatures is the abstraction of H by hydroperoxyl radical (HO2). In this study, we calculate energy profiles for the sequence: reactant + HO2 → [complex of reactants] → transition state → [complex of products] → product + H... hiện toàn bộ
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
AbstractWe present the first global parameterization and validation of a novel charge model, called AM1‐BCC, which quickly and efficiently generates high‐quality atomic charges for computer simulations of organic molecules in polar media. The goal of the charge model is to produce atomic charges that emulate the HF/6‐31G* electrostatic potential (ESP) of a molecule...... hiện toàn bộ
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
AbstractWe present a formal and numerical comparison between the iterative and matrix‐inversion approaches of the polarizable continuum model. The formal analysis shows completely the equivalence of the two approaches. Numerical equivalence is also recovered, introducing in both methods the proper boundary conditions on the apparent charge distribution. © 1995 John...
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
AbstractThe drug discovery process has been deeply transformed recently by the use of computational ligand‐based or structure‐based methods, helping the lead compounds identification and optimization, and finally the delivery of new drug candidates more quickly and at lower cost. Structure‐based computational methods for drug discovery mainly involve ligand‐protein...... hiện toàn bộ
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
AbstractPrecise theoretical predictions of NMR parameters are helpful for the spectroscopic identification of complicated biological molecules, especially for the carbon shielding tensors in amino acids. The 13C shielding tensors of various crystalline amino acids and peptides have been calculated using the gauge‐including projector augmented w...... hiện toàn bộ
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