The Journal of Computational Chemistry is a peer-reviewed scientific journal published since 1980 by John Wiley & Sons. It covers research, contemporary developments in theory and methodology, and applications in all areas of computational chemistry, including ab initio quantum chemistry methods and semiempirical methods, density functional theory, molecular mechanics, molecular dynamics, statistical mechanics, cheminformatics, biomolecular structure prediction, molecular design, and bioinformatics.
According to the Journal Citation Reports, the journal has a 2020 impact factor of 3.376, ranking it 80th out of 179 journals in the category "Chemistry, Multidisciplinary".[1]
^"Web of Science". 2021.
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2006). "The role of radial nodes of atomic orbitals for chemical bonding and the periodic table" (PDF). JournalofComputationalChemistry. 28 (1): 320–325...
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derivatives of torsion angles and improper torsion angles in molecular mechanics: Elimination of singularities". JournalofComputationalChemistry. 17 (9):...
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"vmdICE: A plug-in for rapid evaluation of molecular dynamics simulations using VMD". JournalofComputationalChemistry. 31 (16): 2868–2873. doi:10.1002/jcc...
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versatile methods available in condensed-matter physics, computational physics, and computationalchemistry. DFT has been very popular for calculations in solid-state...
preferences of 34 valence electron A2X4 molecules: An ab initio Study of B2F4, B2Cl4, N2O4, and C 2O2− 4". JournalofComputationalChemistry. 2: 20–29...
defect optimization. JournalofComputationalChemistry. Dirks, R.M., M. Lin, E. Winfree, and N.A. Pierce, Paradigms for computational nucleic acid design...
Seeger R.; Schleyer P. v. R. (2004). "The structure of carbonate". JournalofComputationalChemistry. 1 (2): 199–203. doi:10.1002/jcc.540010215. S2CID 98748631...