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A noniterative mean‐field QM/MM‐type approach with a linear response approximation toward an efficient free‐energy evaluation

JOURNAL ARTICLE published 15 September 2019 in Journal of Computational Chemistry

Authors: Kentaro Kido

https://doi.org/10.1002/jcc.25844 Actions

The location of transition states: A comparison of Cartesian, Z-matrix, and natural internal coordinates

JOURNAL ARTICLE published May 1996 in Journal of Computational Chemistry

Authors: Jon Baker | Fora Chan

https://doi.org/10.1002/(sici)1096-987x(199605)17:7<888::aid-jcc12>3.0.co;2-7 Actions

Front Cover

JOURNAL ARTICLE published 5 April 2024 in Journal of Computational Chemistry

Authors: Satoi Wada | Takuro Tsutsumi | Kenichiro Saita | Tetsuya Taketsugu

https://doi.org/10.1002/jcc.27330 Actions

Quasi‐one‐dimensional systems and localized defects: Some results of the Green's matrix formalism

JOURNAL ARTICLE published December 1982 in Journal of Computational Chemistry

Authors: M. Seel | G. Del Re | J. Ladik

https://doi.org/10.1002/jcc.540030402 Actions

Advancing beyond the atom-centered model in additive and nonadditive molecular mechanics

JOURNAL ARTICLE published October 1997 in Journal of Computational Chemistry

Authors: Richard W. Dixon | Peter A. Kollman

https://doi.org/10.1002/(sici)1096-987x(199710)18:13<1632::aid-jcc5>3.0.co;2-s Actions

Relativistic effective potential SCF calculations of AgH and AuH

JOURNAL ARTICLE published August 1985 in Journal of Computational Chemistry

Authors: M. Krauss | W. J. Stevens | Harold Basch

https://doi.org/10.1002/jcc.540060405 Actions

A potential function for computer simulation studies of proton transfer in acetylacetone

JOURNAL ARTICLE published February 1997 in Journal of Computational Chemistry

Authors: Konrad Hinsen | Beno�t Roux

https://doi.org/10.1002/(sici)1096-987x(199702)18:3<368::aid-jcc7>3.0.co;2-s Actions

ARGOS, a vectorized general molecular dynamics program

JOURNAL ARTICLE published September 1990 in Journal of Computational Chemistry

Authors: T. P. Straatsma | J. A. McCammon

https://doi.org/10.1002/jcc.540110806 Actions

Molecular energies and properties from density functional theory: Exploring basis set dependence of Kohn?Sham equation using several density functionals

JOURNAL ARTICLE published 30 April 1997 in Journal of Computational Chemistry

Authors: Andrew C. Scheiner | Jon Baker | Jan W. Andzelm

https://doi.org/10.1002/(sici)1096-987x(19970430)18:6<775::aid-jcc4>3.0.co;2-p Actions

Electrostatic interactions in host‐guest complexes 2

JOURNAL ARTICLE published January 1991 in Journal of Computational Chemistry

Authors: H. Bruning | D. Feil

https://doi.org/10.1002/jcc.540120102 Actions

Specific force field parameters determination for the hybrid ab initio QM/MM LSCF method

JOURNAL ARTICLE published 30 April 2002 in Journal of Computational Chemistry

Authors: Nicolas Ferré | Xavier Assfeld | Jean‐Louis Rivail

https://doi.org/10.1002/jcc.10058 Actions

Compact contracted Gaussian‐type basis sets for halogen atoms. Basis‐set superposition effects on molecular properties

JOURNAL ARTICLE published April 1984 in Journal of Computational Chemistry

Authors: Jan Andzelm | Mariusz Kłobukowski | Elżbieta Radzio‐Andzelm

https://doi.org/10.1002/jcc.540050205 Actions

Melting behaviors of icosahedral metal clusters studied by Monte Carlo simulations

JOURNAL ARTICLE published 15 April 2000 in Journal of Computational Chemistry

Authors: Young Joo Lee | Jae Yeol Maeng | Eok-Kyun Lee | Bongsoo Kim | Sehun Kim | Kyu-Kwang Han

https://doi.org/10.1002/(sici)1096-987x(20000415)21:5<380::aid-jcc4>3.0.co;2-c Actions

Polyatomic, anharmonic, vibrational–rotational analysis. Application to accurateab initioresults for formaldehyde

JOURNAL ARTICLE published February 1985 in Journal of Computational Chemistry

Authors: Lawrence B. Harding | Walter C. Ermler

https://doi.org/10.1002/jcc.540060105 Actions

Decoupling approximations for quantum vibrational predissociation dynamics: The tests on the low-level golden rule approaches for some rare gas-Cl2, ICl complexes

JOURNAL ARTICLE published June 1996 in Journal of Computational Chemistry

Authors: A. A. Buchachenko | A. Yu. Baisogolov | N. F. Stepanov

https://doi.org/10.1002/(sici)1096-987x(199606)17:8<919::aid-jcc1>3.0.co;2-u Actions

Conformational sampling and ensemble generation by molecular dynamics simulations: 18‐Crown‐6 as a test case

JOURNAL ARTICLE published January 1992 in Journal of Computational Chemistry

Authors: Yaxiong Sun | Peter A. Kollman

https://doi.org/10.1002/jcc.540130105 Actions

Madelung fields from optimized point charges for ab initio cluster model calculations on ionic systems

JOURNAL ARTICLE published June 1993 in Journal of Computational Chemistry

Authors: C. Sousa | J. Casanovas | J. Rubio | F. Illas

https://doi.org/10.1002/jcc.540140608 Actions

A hybrid QM/MM method employing real space grids for QM water in the TIP4P water solvents

JOURNAL ARTICLE published September 2001 in Journal of Computational Chemistry

Authors: H. Takahashi | T. Hori | H. Hashimoto | T. Nitta

https://doi.org/10.1002/jcc.1082 Actions

Parallel direct implementations of second‐order perturbation theories

JOURNAL ARTICLE published October 1995 in Journal of Computational Chemistry

Authors: Ida M. B. Nielsen | Edward T. Seidl

https://doi.org/10.1002/jcc.540161011 Actions

An optimized AM1/MST method for the MST‐SCRF representation of solvated systems

JOURNAL ARTICLE published August 1994 in Journal of Computational Chemistry

Authors: F. J. Luque | M. Bachs | Modesto Orozco

https://doi.org/10.1002/jcc.540150806 Actions
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