Journal of Computational Chemistry
Copyright © 2014 Wiley Periodicals, Inc., A Wiley Company
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
Recently Published Articles
- 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
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.
- 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
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.
- 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
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.
- Shape-based virtual screening with volumetric aligned molecular shapes
David Ryan Koes and Carlos J. Camacho
Article first published online: 22 JUL 2014 | DOI: 10.1002/jcc.23690
Volumetric aligned molecular shapes provide a way to screen libraries of molecular shapes that approaches the speed of the fastest shape-based methods and the accuracy of the most successful shape-based methods which are orders of magnitude slower. Volumetric aligned molecular shapes also offer a novel minimum/maximum shape constraint search that allows the user to precisely specify the desired shape and search millions of shapes in a fraction of a second.
- CCSD-CTOCD static dipole shielding polarizability for quantification of the chiral NMR effects in oxaziridine derivatives
Stefano Pelloni and Inmaculada García Cuesta
Article first published online: 22 JUL 2014 | DOI: 10.1002/jcc.23689
Chiral discrimination by NMR spectroscopy might be achieved through the pseudo-scalar derived from the dipole shielding polarizability tensor, which has opposite sign in each enantiomer and is zero for achiral molecules. An accurate theoretical description of the magnitude is of fundamental importance to be susceptible of being unequivocally confirmed by experiment. CCSD calculations of the pseudo-scalar in oxaziridine derivatives show important effects caused by the chiral nuclei 19F and 31P.