Application of finite‐element method to the two‐dimensional Schrödinger equation

JOURNAL ARTICLE published April 1988 in Journal of Computational Chemistry

Authors: Nobuyuki Sato | Suehiro Iwata

Conformational analysis of proteins: Algorithms and data structures for array processing

JOURNAL ARTICLE published March 1980 in Journal of Computational Chemistry

Authors: C. Pottle | M. S. Pottle | R. W. Tuttle | R. J. Kinch | H. A. Scheraga

A powerful truncated Newton method for potential energy minimization

JOURNAL ARTICLE published October 1987 in Journal of Computational Chemistry

Authors: Tamar Schlick | Michael Overton

Shape group studies of molecular similarity and regioselectivity in chemical reactions

JOURNAL ARTICLE published September 1988 in Journal of Computational Chemistry

Authors: Gustavo A. Arteca | Victoria B. Jammal | Paul G. Mezey | Paul G. Mezey

The structure of carbon trioxide

JOURNAL ARTICLE published June 1980 in Journal of Computational Chemistry

Authors: John A. Pople | Ute Seeger | Rolf Seeger | Paul V. R. Schleyer

The Hylleraas‐CI method in molecular calculations: Two‐electron integrals

JOURNAL ARTICLE published December 1987 in Journal of Computational Chemistry

Authors: A. Largo‐Cabrerizo | E. Clementi

Quantum Chemical Exploration of Intermolecular Reactions of Acetylene

JOURNAL ARTICLE published 15 March 2020 in Journal of Computational Chemistry

Authors: Koichi Ohno | Takuto Oki | Hideo Yamakado

Cover Image, Volume 40, Issue 32

JOURNAL ARTICLE published 15 December 2019 in Journal of Computational Chemistry

Unrolr: Structural analysis of protein conformations using stochastic proximity embedding

JOURNAL ARTICLE published 15 November 2018 in Journal of Computational Chemistry

Research funded by Agence Nationale de la Recherche (ANR‐10‐MABX‐0030‐INRT ANR‐IAB‐2011‐BIP:BIP)

Authors: Jérôme Eberhardt | Roland H. Stote | Annick Dejaegere

Understanding the Role of Surface Oxygen in Hg Removal on Un‐Doped and Mn/Fe‐Doped CeO₂(111)

JOURNAL ARTICLE published 15 November 2019 in Journal of Computational Chemistry

Research funded by National Natural Science Foundation of China (21476155,21576178)

Authors: Ping Liu | Lixia Ling | Hao Lin | Baojun Wang

Solvation Free Energy Calculations: The Combination between the Implicitly Polarized Fixed‐charge Model and the Reference Potential Strategy

JOURNAL ARTICLE published 15 December 2019 in Journal of Computational Chemistry

Research funded by National Natural Science Foundation of China (21603145)

Authors: Xiangyu Jia

Vorticity: Simplifying the analysis of the current density

JOURNAL ARTICLE published 15 November 2019 in Journal of Computational Chemistry

Research funded by Consejo Nacional de Ciencia y Tecnología (CB 284373)

Authors: José E. Barquera‐Lozada

Cover Image, Volume 34, Issue 17

JOURNAL ARTICLE published 30 June 2013 in Journal of Computational Chemistry

Force‐field parameters for the simulation of tetrahedral intermediates of serine hydrolases

JOURNAL ARTICLE published 15 January 2009 in Journal of Computational Chemistry

Authors: Nikolaj Otte | Marco Bocola | Walter Thiel

Molecular mechanics calculations (MM2 and MM3) on enamines and aniline derivatives

JOURNAL ARTICLE published December 1994 in Journal of Computational Chemistry

Authors: N. L. Allinger | Liqun Yan | Kuohsiang Chen

Mixed monte carlo/molecular dynamics simulations in explicit solvent

JOURNAL ARTICLE published 30 March 2012 in Journal of Computational Chemistry

Authors: André A. S. T. Ribeiro | Ricardo B. de Alencastro

A quantum mechanical study of the equilibrium between 1,4‐ and 1,6‐dialkylcyclooctatetraenes

JOURNAL ARTICLE published June 1984 in Journal of Computational Chemistry

Authors: Camillo Tosi

Trigger bond analysis of nitroaromatic energetic materials using wiberg bond indices

JOURNAL ARTICLE published 15 July 2018 in Journal of Computational Chemistry

Authors: Ashley L. Shoaf | Craig A. Bayse

GUIDE: A GUI for automated quantum chemistry calculations

JOURNAL ARTICLE published 30 September 2023 in Journal of Computational Chemistry

Authors: Arkadeep Sarkar | Lucia Sessa | Francesco Marrafino | Stefano Piotto

Discovery of a series of silicon‐based ferrimagnets in CrMnSi_n (n = 4–20) clusters

JOURNAL ARTICLE published 30 March 2024 in Journal of Computational Chemistry

Authors: Kai Wang | Ying Zhang | Chaoyong Wang | Jun Zhao | Le Liu | Jiaye Chen | Yarui Wang