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

Papers overview

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2016
2016
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
[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
(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
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
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
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
We have implemented a parallel divide-and-conquer method for semiempirical quantum mechanical calculations. The standard message… (More)
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1997
1997
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
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
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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