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Journal of Computational Chemistry

Known as: J Comput Chem, J. Comp. Chem., J. Comput. Chem. 
The Journal of Computational Chemistry is a peer-reviewed scientific journal published since 1980 by John Wiley & Sons. It covers research… (More)
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Topic mentions per year

Topic mentions per year

1994-2018
0204019942018

Related topics

Related topics

11 relations
Ab initio quantum chemistry methodsBioinformaticsCharles L. Brooks IIICheminformatics
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Related mentions per year

Related mentions per year

1950-2018
1960198020002020
Journal of Computational Chemistry
Bioinformatics
Molecular dynamics
Density functional theory
Computational chemistry
Ab initio quantum chemistry methods

Papers overview

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2016
2016
Hybrid MPI/OpenMP Implementation of the ORAC Molecular Dynamics Program for Generalized Ensemble and Fast Switching Alchemical Simulations
We present a new release (6.0β) of the ORAC program [Marsili et al. J. Comput. Chem. 2010, 31, 1106-1116] with a hybrid OpenMP… (More)
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2012
2012
Analytical excited state forces for the time-dependent density-functional tight-binding method [Journal of Computational Chemistry 28, 2589]
[a] D. Heringer General Electrics,Consumer & Industrial – Lighting, 1340 Budapest, Vaci ut 77,Hungary [b] T. A. Niehaus… (More)
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2012
2012
A Complete Bibliography of Publications in Journal of Computational Chemistry: 2000–2009
(Φ,Ψ) [WD04]. (φ, ψ) [TTB01b]. −2 [ZZZ06]. −4 [ZZZ06]. 1 [FROD08]. 1/r [SG01]. 12 [KGL07]. $139.00 [Sta00]. 14 [LMGR06, ZGXX06… (More)
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2001
2001
Practical aspects of computational chemistry calculations through PC networks: the RAMSES-Beowulf implementation
We have built clusters of PC using up to 320 processors in parallel. The first cluster was built in 1996 from 64 computers. The… (More)
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Highly Cited
2000
Highly Cited
2000
Fast, efficient generation of high-quality atomic charges. AM1-BCC model: I. Method
The AM1-BCC method quickly and efficiently generates high-quality atomic charges for use in condensed-phase simulations. The… (More)
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1998
1998
Computational study of methane activation by mercury(II) complexes
A computational investigation of methane activation by Hg Ž . complexes is reported. Calculated geometries and energetics of Hg… (More)
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1998
1998
Parallel implementation of divide-and-conquer semiempirical quantum chemistry calculations
We have implemented a parallel divide-and-conquer method for semiempirical quantum mechanical calculations. The standard message… (More)
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1997
1997
A fast adaptive multigrid boundary element method for macromolecular electrostatic computations in a solvent
Ž . ABSTRACT: A fast multigrid boundary element MBE method for solving the Poisson equation for macromolecular electrostatic… (More)
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Highly Cited
1996
Highly Cited
1996
Merck molecular force field. V. Extension of MMFF94 using experimental data, additional computational data, and empirical rules
This article describes the extension of the Merck Molecular Force Field (MMFF94) to a much broader range of organic systems. It… (More)
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1994
1994
FLOG: A system to select 'quasi-flexible' ligands complementary to a receptor of known three-dimensional structure
We present a system, FLOG (Flexible Ligands Oriented on Grid), that searches a database of 3D coordinates to find molecules… (More)
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