Journal of Computational Chemistry
© Wiley Periodicals, Inc.
Edited By: Charles L. Brooks III, Masahiro Ehara, Gernot Frenking, and Peter R. Schreiner
Impact Factor: 3.648
ISI Journal Citation Reports © Ranking: 2015: 40/163 (Chemistry Multidisciplinary)
Online ISSN: 1096-987X
Recently Published Articles
- Structure and properties of iron oxide clusters: From Fe6 to Fe6O20 and from Fe7 to Fe7O24
Gennady L. Gutsev, Kalayu G. Belay, Lavrenty G. Gutsev and Bala R. Ramachandran
Version of Record online: 24 AUG 2016 | DOI: 10.1002/jcc.24478
Oxygen atoms were added one at a time beginning with the ground-state Fe6 and Fe7 clusters until the iron oxide clusters Fe6O20 and Fe7O24 are formed. The Fe6On and Fe7Om clusters are ferromagnetic when n ≤ 5 and m ≤ 6, respectively. At larger number of oxygen atoms, the lowest total energy states are ferrimagnetic or antiferromagnetic. Both Fe6O20 and Fe7O24 are hyperhalogens and possess electron affinities of ∼6 eV.
- Reaction rates in a theory of mechanochemical pathways
Wolfgang Quapp and Josep Maria Bofill
Version of Record online: 24 AUG 2016 | DOI: 10.1002/jcc.24470
Assume a pulling along the direction of the Newton trajectory from minimum R to minimum P. Shown is an overlay of the stationary points of diverse effective surfaces under the pulling. Used are 16 equidistant loads. The red point is the final BBP of the direction. An upper saddle moves downward, but a lower saddle moves uphill: so, the common rate of a forward reaction can become abnormal. Level lines of the original PES are shown as background where around the minimums dense lines are used.
- Density functional theory for molecular and periodic systems using density fitting and continuous fast multipole method: Analytical gradients
Roman Łazarski, Asbjörn Manfred Burow, Lukáš Grajciar and Marek Sierka
Version of Record online: 24 AUG 2016 | DOI: 10.1002/jcc.24477
We report an implementation of analytical energy gradients for molecular and periodic systems in the TURBOMOLE program package within the Kohn–Sham density functional theory formalism using Gaussian-type basis sets. Its core is a combination of density fitting (DF) approximation and continuous fast multipole method (CFMM) applied for Coulomb energy gradient. Computational efficiency and asymptotic O(N) scaling behavior of the implementation is demonstrated for various molecular and periodic model systems, containing up to 640 atoms and 19,072 basis functions.
- A stress tensor and QTAIM perspective on the substituent effects of biphenyl subjected to torsion
D. Jiajun, J. R. Maza, Y. Xu, T. Xu, R. Momen, S. R. Kirk and S. Jenkins
Version of Record online: 21 AUG 2016 | DOI: 10.1002/jcc.24476
QTAIM interpreted Hammett constants, aΔH(rb), are introduced and unexpectedly yield very good agreement for the x groups with the Hammett para-, meta-, and ortho-substituent constants. This work presents the interpreted substituent constants of seven new biphenyl substituent groups, where tabulated Hammett substituent constant values are not available; y = SiH3, ZnCl, COOCH3, SO2NH2, SO2OH, COCl, CB3. Independent conformation is provided using the stress tensor polarizability Pσ.
- Electrostatic component of binding energy: Interpreting predictions from poisson–boltzmann equation and modeling protocols
Arghya Chakavorty, Lin Li and Emil Alexov
Version of Record online: 21 AUG 2016 | DOI: 10.1002/jcc.24475
Poisson–Boltzmann framework for implicit solvent models deliver results that are sensitive to various physical and numerical input parameters. This should not, however, be interpreted as its weakness. Emphasis is given on what these variations indicate when one considers different force fields, extents of minimization and method of dielectric assignment. All these interpretations are made in terms of the electrostatic component of binding energy ΔΔGelec of binary protein complexes.