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Showing results for ISSN matching 0192-8651

Ab Initio investigation of the structures and stabilities of CH2N2, CHFN2, and CF2N2 isomers: Important consequences of MP2 optimizations

JOURNAL ARTICLE published November 1992 in Journal of Computational Chemistry

Authors: Alexander I. Boldyrev | Paul v. R. Schleyer | D. Higgins | Colin Thomson | Sofia S. Kramarenko

https://doi.org/10.1002/jcc.540130905 Actions

Parallelization of four-component calculations. I. Integral generation, SCF, and four-index transformation in the Dirac-Fock package MOLFDIR

JOURNAL ARTICLE published October 2000 in Journal of Computational Chemistry

Authors: M. Pernpointner | L. Visscher | W. A. de Jong | R. Broer

https://doi.org/10.1002/1096-987x(200010)21:13<1176::aid-jcc6>3.0.co;2-e Actions

An automatic three-dimensional finite element mesh generation system for the Poisson-Boltzmann equation

JOURNAL ARTICLE published October 1997 in Journal of Computational Chemistry

Authors: Christian M. Cortis | Richard A. Friesner

https://doi.org/10.1002/(sici)1096-987x(199710)18:13<1570::aid-jcc2>3.0.co;2-o Actions

Ab initio studies on polymers. VI. Torsional potential in regular polyethylene chains

JOURNAL ARTICLE published February 1984 in Journal of Computational Chemistry

Authors: Alfred Karpfen | Anton Beyer

https://doi.org/10.1002/jcc.540050103 Actions

An ab initio and molecular mechanical investigation of ureas and amide derivatives

JOURNAL ARTICLE published June 1992 in Journal of Computational Chemistry

Authors: Maria Kontoyianni | J. Phillip Bowen

https://doi.org/10.1002/jcc.540130516 Actions

Molecular mechanics andab initio calculations on cyclopentadienyl cations

JOURNAL ARTICLE published September 1998 in Journal of Computational Chemistry

Authors: Bernd Reindl | Paul Von R. Schleyer

https://doi.org/10.1002/(sici)1096-987x(199809)19:12<1402::aid-jcc7>3.0.co;2-m Actions

Operator technique for obtaining the recursion formulas of characteristic and matching polynomials as applied to polyhex graphs

JOURNAL ARTICLE published December 1983 in Journal of Computational Chemistry

Authors: Haruo Hosoya | Noriko Ohkami

https://doi.org/10.1002/jcc.540040418 Actions

Li+F− in aqueous solution

JOURNAL ARTICLE published December 1981 in Journal of Computational Chemistry

Authors: Carl W. David | Elaine Eisler David

https://doi.org/10.1002/jcc.540020409 Actions

Strength of hydrogen bonds in ? helices

JOURNAL ARTICLE published 15 July 1997 in Journal of Computational Chemistry

Authors: Nidhi Arora | B. Jayaram

https://doi.org/10.1002/(sici)1096-987x(19970715)18:9<1245::aid-jcc12>3.0.co;2-4 Actions

Genetic algorithms: A robust scheme for geometry optimizations and global minimum structure problems

JOURNAL ARTICLE published June 1995 in Journal of Computational Chemistry

Authors: Jordi Mestres | Gustavo E. Scuseria

https://doi.org/10.1002/jcc.540160609 Actions

Solvent effects on the NMR parameters of H2S and HCN

JOURNAL ARTICLE published September 1999 in Journal of Computational Chemistry

Authors: Kurt V. Mikkelsen | Kenneth Ruud | Trygve Helgaker

https://doi.org/10.1002/(sici)1096-987x(199909)20:12<1281::aid-jcc8>3.0.co;2-c Actions

Ab initio calculations on the effect of polarization functions on disiloxane

JOURNAL ARTICLE published January 1987 in Journal of Computational Chemistry

Authors: Stelian Grigoras | Thomas H. Lane

https://doi.org/10.1002/jcc.540080111 Actions

Incorporating hidden Markov models for identifying protein kinase‐specific phosphorylation sites

JOURNAL ARTICLE published 30 July 2005 in Journal of Computational Chemistry

Authors: Hsien‐Da Huang | Tzong‐Yi Lee | Shih‐Wei Tzeng | Li‐Cheng Wu | Jorng‐Tzong Horng | Ann‐Ping Tsou | Kuan‐Tsae Huang

https://doi.org/10.1002/jcc.20235 Actions

From simulation data to conformational ensembles: Structure and dynamics-based methods

JOURNAL ARTICLE published December 1999 in Journal of Computational Chemistry

Authors: Wilhelm Huisinga | Christoph Best | Rainer Roitzsch | Christof Sch�tte | Frank Cordes

https://doi.org/10.1002/(sici)1096-987x(199912)20:16<1760::aid-jcc8>3.0.co;2-2 Actions

Coupled semiempirical molecular orbital and molecular mechanics model (QM/MM) for organic molecules in aqueous solution

JOURNAL ARTICLE published September 1997 in Journal of Computational Chemistry

Authors: Peter L. Cummins | Jill E. Gready

https://doi.org/10.1002/(sici)1096-987x(199709)18:12<1496::aid-jcc7>3.0.co;2-e Actions

Linear scaling molecular orbital calculations of biological systems using the semiempirical divide and conquer method

JOURNAL ARTICLE published December 2000 in Journal of Computational Chemistry

Authors: Arjan van der Vaart | Valentin Gogonea | Steven L. Dixon | Kenneth M. Merz

https://doi.org/10.1002/1096-987x(200012)21:16<1494::aid-jcc6>3.0.co;2-4 Actions

Density functional studies of AnF6 (An=U, Np, and Pu) and UF6−nCln (n=1–6) using hybrid functionals: geometries and vibrational frequencies

JOURNAL ARTICLE published December 2001 in Journal of Computational Chemistry

Authors: Young‐Kyu Han

https://doi.org/10.1002/jcc.1149 Actions

Conformational dynamics of polypeptides and proteins in the dihedral angle space and in the cartesian coordinate space: Normal mode analysis of deca‐alanine

JOURNAL ARTICLE published April 1991 in Journal of Computational Chemistry

Authors: Akio Kitao | Nobuhiro Gō

https://doi.org/10.1002/jcc.540120309 Actions

Theoretical study of intermolecular potential energy surface for HCl dimer: Example of nonspherical atom-atom exchange repulsion interaction

JOURNAL ARTICLE published December 1998 in Journal of Computational Chemistry

Authors: Jose M. Hermida-Ram�n | Ola Engkvist | Gunnar Karlstr�m

https://doi.org/10.1002/(sici)1096-987x(199812)19:16<1816::aid-jcc3>3.0.co;2-o Actions

Perturbative formulation of dispersion contributions to interaction energy of van der Waals systems of “closed‐shell–open‐shell” type

JOURNAL ARTICLE published June 1999 in Journal of Computational Chemistry

Authors: Vladimír Lukeš | Viliam Laurinc | Stanislav Biskupič

https://doi.org/10.1002/(sici)1096-987x(199906)20:8<857::aid-jcc10>3.0.co;2-# Actions
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