Journal of Computational Chemistry

Cover image for Vol. 35 Issue 23

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

Impact Factor: 3.835

ISI Journal Citation Reports © Ranking: 2012: 34/152 (Chemistry Multidisciplinary)

Online ISSN: 1096-987X

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

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Recently Published Articles

  1. Factors affecting the computation of the 13C shielding in disaccharides

    Pablo G. Garay, Osvaldo A. Martin, Harold A. Scheraga and Jorge A. Vila

    Article first published online: 28 JUL 2014 | DOI: 10.1002/jcc.23697

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    Knowledge of the three-dimensional structures of carbohydrate molecules, as for maltose shown in the figure, is indispensable for a full understanding, at the molecular level, of the biological processes in which carbohydrates are involved. For this purpose, it is important to determine, first, which carbons can be used as probes to sense conformational changes and, second, all factors that affect the computation of the shielding, at the density functional theory (DFT) level of theory, of those carbons.

  2. Basis set error estimation for DFT calculations of electronic g-tensors for transition metal complexes

    Morten N. Pedersen, Erik D. Hedegård and Jacob Kongsted

    Article first published online: 25 JUL 2014 | DOI: 10.1002/jcc.23688

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    The calculation of the electronic g-tensor for electron paramagnetic resonance (EPR) is a promising route to aid experimental investigations, especially within bio-inorganic chemistry. However, as the number of basis functions greatly increase for compounds containing d-block elements, it would be desirable if smaller basis set could be used for the ligands in a so-called locally dense basis set approach. This article reports the accuracy of several locally dense basis set schemes and compare these to an extrapolated complete basis set value.

  3. Benchmarking dispersion and geometrical counterpoise corrections for cost-effective large-scale DFT calculations of water adsorption on graphene

    Marco Lorenz, Bartolomeo Civalleri, Lorenzo Maschio, Mauro Sgroi and Daniele Pullini

    Article first published online: 23 JUL 2014 | DOI: 10.1002/jcc.23686

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    The adsorption of water on graphene is computationally investigated via density functional theory combined with empirical corrections. This allows for going beyond the quality of classical or semiclassical simulations, while still keeping the computational costs under control. To model the water adsorption, we used 1 and 10 water molecules per cell, as well as a full coverage of the graphene surface. Additionally, we apply the same setup to hexagonal boron nitride supported graphene.

  4. Molecular dynamics simulations of ion solvation by flexible-boundary QM/MM: On-the-fly partial charge transfer between QM and MM subsystems

    Soroosh Pezeshki and Hai Lin

    Article first published online: 23 JUL 2014 | DOI: 10.1002/jcc.23685

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    Flexible-boundary QM/MM allows on-the-fly exchange of partial charges between the QM and MM subsystems in molecular dynamics. An average total charge of −0.9 e is observed for a chloride ion and its first solvation shell treated by QM, while on average the bulk water modeled by MM carries a total charge of −0.1 e.

  5. To be or not to be butterfly: New mechanistical insights in the Aza-Michael asymmetric addition of lithium (R)-N-benzyl-N-(α-methylbenzyl)amide

    Carlos T. Nieto, David Díez and Narciso M. Garrido

    Article first published online: 22 JUL 2014 | DOI: 10.1002/jcc.23694

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    The asymmetric Aza-Michael addition of homochiral lithium benzylamides to α,β-unsaturated esters represents an extended protocol to obtain enantioenriched β-amino esters. A QM/MM transition state protocol is presented, revising the original proposed mechanism. Theoretical results a Si/Re 99:1 diastereoselective ratio, in good agreement with experimental results, is reported. Two TS conformers in a “V-stacked” orientation of the amide's phenyl rings, differing in the THF molecule arrangement coordinated to lithium, are the most suitable TS geometries.