Journal of Computational Chemistry

Cover image for Vol. 38 Issue 18

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

Impact Factor: 3.648

ISI Journal Citation Reports © Ranking: 2015: 41/163 (Chemistry Multidisciplinary)

Online ISSN: 1096-987X

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

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  1. A quantitative analysis of light-driven charge transfer processes using voronoi partitioning of time dependent DFT-derived electron densities

    Jeroen A. Rombouts, Andreas W. Ehlers and Koop Lammertsma

    Version of Record online: 26 MAY 2017 | DOI: 10.1002/jcc.24822

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    This work investigates a procedure to obtain excited-state atomic charge differences for photochemical processes. Atom-centered Voronoi partitioning of molecular volumes is used to obtain state-specific atomic charges, which are subtracted to give the Voronoi Electronic Charge Difference associated with a photochemical step. The described algorithm allows a quantitative analysis of TD-DFT calculational results, which is useful in descriptive and predictive computational photochemistry.

  2. Combining frozen-density embedding with the conductor-like screening model using Lagrangian techniques for response properties

    Nils Schieschke, Roberto Di Remigio, Luca Frediani, Johannes Heuser and Sebastian Höfener

    Version of Record online: 17 MAY 2017 | DOI: 10.1002/jcc.24813

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    Frozen-density embedding (FDE) is combined with continuum solvation schemes using the method of Lagrange multipliers. This formulation allows for a rigorous derivation of molecular response properties and a straightforward implementation, enabling an efficient treatment of complex systems.

  3. Excited-state minima and emission energies of retinal chromophore analogues: Performance of CASSCF and CC2 methods as compared with CASPT2

    Borys Szefczyk, Dawid Grabarek, Elżbieta Walczak and Tadeusz Andruniów

    Version of Record online: 17 MAY 2017 | DOI: 10.1002/jcc.24821

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    Excited-state structural relaxation and emission properties of methylated/demethylated and ring-locked models of rhodopsin's chromophore are investigated using state-of-the-art quantum chemical calculations (CASPT2 method). Shortcomings of popular, albeit lower-level methods, such as CASSCF/CASPT2 and CC2, are shown to influence retinal analogues' excited state description in a dramatic way. The results of this benchmark may be utilized in development and validation of time-dependent density functional theory or semiempirically based structural relaxation of retinal chromophore during nonadiabatic ab initio molecular dynamics.

  4. Assessing the role of Hartree-Fock exchange, correlation energy and long range corrections in evaluating ionization potential, and electron affinity in density functional theory

    Talapunur Vikramaditya and Shiang-Tai Lin

    Version of Record online: 11 MAY 2017 | DOI: 10.1002/jcc.24828

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    The ionization potential and electron affinity are important properties of a chemical for its use as an optoelectronic material. Here we investigate the accuracy of different density functional theories in evaluation of these properties. A detailed analysis reveals how different assumptions and improvements made in the theory affect its performance. Our results may provide direction for future theory development.

  5. Accuracy of finite-difference harmonic frequencies in density functional theory

    Kuan-Yu Liu, Jie Liu and John M. Herbert

    Version of Record online: 10 MAY 2017 | DOI: 10.1002/jcc.24811

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    Conventional wisdom holds that finite-difference approaches to computing harmonic vibrational frequencies are inferior to calculations based on analytic second derivatives, but numerical tests do not bear this out. Even small frequency differences arising from isotopic substitution or changes in molecular conformation are accurately reproduced by finite difference, which is trivial to parallelize and, for DFT calculations, is a low-memory approach even for large molecules. The largely overlooked finite-difference approach appears viable and is due for reconsideration.

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