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
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 set of trajectories
instead of pro...
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
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 product energy and
angular momenta...
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
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 sets for
each. It is concluded that the difference between the a posteriori BB and the a
p...
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
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 conditions for the validity of
the quanti...
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
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 +
H2O2 for methanol, ethenol (i.e., C2H3OH), acetaldehyde, toluene, and phenol.
Rate co...
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
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. Underlying
electronic structure...
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
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 Wiley & Sons, Inc.
SwissParam: A fast force field generation tool for small organic molecules
Journal of Computational Chemistry - Tập 32 Số 11 - Trang 2359-2368 - 2011
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 docking and rapid binding free
e...
Quantitative structure-property relationship modeling of Grätzel solar cell dyes
Journal of Computational Chemistry - Tập 35 Số 3 - Trang 214-226 - 2014
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
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 wave (GIPAW) method based on two different
periodic str...
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