Journal of Computational Chemistry

Cover image for Vol. 35 Issue 27

Edited By: Charles L. Brooks III, Masahiro Ehara, Gernot Frenking, and Peter R. Schreiner

Impact Factor: 3.601

ISI Journal Citation Reports © Ranking: 2013: 36/148 (Chemistry Multidisciplinary)

Online ISSN: 1096-987X

Associated Title(s): International Journal of Quantum Chemistry, Wiley Interdisciplinary Reviews: Computational Molecular Science


Cover Gallery 2012

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Volume 33, Issue 23
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Volume 33, Issue 23b
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Volume 33, Issue 24
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Volume 33, Issue 24b
Balancing target flexibility and target denaturation in computational fragment-based inhibitor discoverysComparative DFT study of N2 and no adsorption on vanadium clusters Vn (n = 2–13)Computational study on hydrolysis of cefotaxime in gas phase and in aqueous solutionHighly efficient and exact method for parallelization of grid-based algorithms and its implementation in DelPhi
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Volume 33, Issue 25
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Volume 33, Issue 25b
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Volume 33, Issue 26
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Volume 33, Issue 26b
Implementation of empirical dispersion corrections to density functional theory for periodic systemsA hierarchical algorithm for fast debye summation with applications to small angle scatteringInterfacing the GROMOS (bio)molecular simulation software to quantum-chemical program packagesAn electronic structure theory investigation of the physical chemistry of the intermolecular complexes of cyclopropenylidene with hydrogen halides
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Volume 33, Issue 27
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Volume 33, Issue 27b
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Volume 33, Issue 28
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Volume 33, Issue 28b
XO: An extended ONIOM method for accurate and efficient modeling of large systemsApproximate expressions and the relationship between pyramidalization (out-of-plane deformation) characteristics of trigonal centersgComparing normal modes across different models and scales: Hessian reduction versus coarse-grainingA new massively parallel version of CRYSTAL for large systems on high performance computing architectures
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Volume 33, Issue 29
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Volume 33, Issue 29b
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Volume 33, Issue 30
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Volume 33, Issue 30b
Computational prediction of monosaccharide binding free energies to lectins with linear interaction energy modelsGPU-accelerated computation of electron transferMesoBioNano explorer–A universal program for multiscale computer simulations of complex molecular structure and dynamicsElectronic fluxes during diels-alder reactions involving 1,2-benzoquinones: mechanistic insights from the analysis of electron localization function and catastrophe theory
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Volume 33, Issue 31
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Volume 33, Issue 31b
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Volume 33, Issue 32
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Volume 33, Issue 32b
Modeling loop backbone flexibility in receptor-ligand docking simulationsEfficient sampling of protein conformational space using fast loop building and batch minimization on highly parallel computersProton affinities of deoxyribonucleosides via the ONIOM-ccCA methodologyEffect of atomic charge, solvation, entropy, and ligand protonation state on MM-PB(GB)SA binding energies of HIV proteases

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