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Showing results for ISSN matching 0192-8651

Long‐Range multicenter integrals with slater functions: Gauss transform‐based methods

JOURNAL ARTICLE published October 1993 in Journal of Computational Chemistry

Authors: J. Fernández Rico

https://doi.org/10.1002/jcc.540141010 Actions

A rapidly convergent simulation method: Mixed Monte Carlo/stochastic dynamics

JOURNAL ARTICLE published November 1994 in Journal of Computational Chemistry

Authors: Frank Guarnieri | W. Clark Still

https://doi.org/10.1002/jcc.540151111 Actions

Prescreening of two‐electron integral derivatives in SCF gradient and Hessian calculations

JOURNAL ARTICLE published November 1991 in Journal of Computational Chemistry

Authors: Hans Horn | Horst Weiß | Marco Háser | Michael Ehrig | Reinhart Ahlrichs

https://doi.org/10.1002/jcc.540120903 Actions

Efficient geometry optimization of molecular clusters

JOURNAL ARTICLE published 15 January 2000 in Journal of Computational Chemistry

Authors: Jon Baker | Peter Pulay

https://doi.org/10.1002/(sici)1096-987x(20000115)21:1<69::aid-jcc8>3.0.co;2-g Actions

Long‐time overdamped Langevin dynamics of molecular chains

JOURNAL ARTICLE published September 1994 in Journal of Computational Chemistry

Authors: Niels Grønbech‐jensen | Sebastian Doniach

https://doi.org/10.1002/jcc.540150908 Actions

Lattice representations of globular proteins: How good are they?

JOURNAL ARTICLE published October 1993 in Journal of Computational Chemistry

Authors: Adam Godzik | Andrzej Kolinski | Jeffrey Skolnick

https://doi.org/10.1002/jcc.540141009 Actions

Phase diagrams of the Ziff–Gulari–Barshad model on random networks

JOURNAL ARTICLE published 15 August 2020 in Journal of Computational Chemistry

Research funded by Conselho Nacional de Desenvolvimento Científico e Tecnológico (408163/2018‐6) | Fundação de Amparo à Pesquisa do Estado de Goiás (17833 ‐ 03/2015)

Authors: Edda B. Vilela | Henrique A. Fernandes | Fábio L. Paranhos Costa | Paulo F. Gomes

https://doi.org/10.1002/jcc.26366 Actions

Flexible effective fragment QM/MM method: Validation through the challenging tests

JOURNAL ARTICLE published September 2003 in Journal of Computational Chemistry

Authors: A. V. Nemukhin | B. L. Grigorenko | I. A. Topol | S. K. Burt

https://doi.org/10.1002/jcc.10309 Actions

Erratum: “iVI: An iterative vector interaction method for large eigenvalue problems” [J. Comput. Chem. 38, 2481 (2017)]

JOURNAL ARTICLE published 5 March 2018 in Journal of Computational Chemistry

Research funded by National Natural Science Foundation of China (21290192,21473002)

Authors: Chao Huang | Wenjian Liu | Yunlong Xiao | Mark R. Hoffmann

https://doi.org/10.1002/jcc.25111 Actions

Electronic structure and low temperature thermoelectric properties of In24 M8 O48 (M = Ge4+, Sn4+, Ti4+, and Zr4+)

JOURNAL ARTICLE published 5 January 2012 in Journal of Computational Chemistry

Authors: Yu Li Yan | Yuan Xu Wang

https://doi.org/10.1002/jcc.21947 Actions

Assessment of semiempirical enthalpy of formation in solution as an effective energy function to discriminate native‐like structures in protein decoy sets

JOURNAL ARTICLE published 5 August 2016 in Journal of Computational Chemistry

Authors: Gabriel Aires Urquiza‐Carvalho | Wallace Duarte Fragoso | Gerd Bruno Rocha

https://doi.org/10.1002/jcc.24415 Actions

Numerical examination of performance of some exchange‐correlation functionals for molecules containing heavy elements

JOURNAL ARTICLE published 15 April 2004 in Journal of Computational Chemistry

Authors: Fan Wang | Lemin Li

https://doi.org/10.1002/jcc.10421 Actions

Diffusion–collision model algorithms for protein folding kinetics

JOURNAL ARTICLE published June 2004 in Journal of Computational Chemistry

Authors: Zlatko Vasilkoski | David L. Weaver

https://doi.org/10.1002/jcc.20032 Actions

Response to comment on “Superposition of waves or densities: Which is the nature of chemical resonance?”

JOURNAL ARTICLE published 15 July 2021 in Journal of Computational Chemistry

Research funded by National Natural Science Foundation of China (22073080) | Recruitment Program of Global Experts (2018)

Authors: Yang Wang

https://doi.org/10.1002/jcc.26523 Actions

Cover Image, Volume 36, Issue 18

JOURNAL ARTICLE published 5 July 2015 in Journal of Computational Chemistry

https://doi.org/10.1002/jcc.23959 Actions

General method for symmetry orbitals and tensors in electronic structure calculations

JOURNAL ARTICLE published February 1999 in Journal of Computational Chemistry

Authors: Taijin Zhou | Yirong Mo

https://doi.org/10.1002/(sici)1096-987x(199902)20:3<305::aid-jcc3>3.0.co;2-m Actions

Cover Image, Volume 37, Issue 29

JOURNAL ARTICLE published 5 November 2016 in Journal of Computational Chemistry

https://doi.org/10.1002/jcc.24510 Actions

Quantum chemical study of the autoxidation of ascorbate

JOURNAL ARTICLE published July 2016 in Journal of Computational Chemistry

Research funded by Deutsche Forschungsgemeinschaft (CA 1390/1-1)

Authors: Nils Herrmann | Norah Heinz | Michael Dolg | Xiaoyan Cao

https://doi.org/10.1002/jcc.24408 Actions

JOURNAL ISSUE published 5 September 2022 in Journal of Computational Chemistry

https://doi.org/10.1002/jcc.v43.23 Actions

JOURNAL ISSUE published 15 October 2022 in Journal of Computational Chemistry

https://doi.org/10.1002/jcc.v43.27 Actions
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