Stability of ion triplets in ionic liquid/lithium salt solutions: Insights from implicit and explicit solvent models and molecular dynamics simulations

JOURNAL ARTICLE published 15 April 2015 in Journal of Computational Chemistry

Research funded by Narodowe Centrum Nauki (2012/07/B/ST4/00573)

Authors: Andrzej Eilmes | Piotr Kubisiak

Adsorption of multivalent alkylthiols on Au(111) surface: Insights from DFT

JOURNAL ARTICLE published 30 January 2014 in Journal of Computational Chemistry

Authors: Edoardo Fertitta | Elena Voloshina | Beate Paulus

Optimal scaling factors for CM1 and CM3 atomic charges in RM1‐based aqueous simulations

JOURNAL ARTICLE published October 2011 in Journal of Computational Chemistry

Authors: Jonah Z. Vilseck | Somisetti V. Sambasivarao | Orlando Acevedo

Elongation method for electronic structure calculations of random DNA sequences

JOURNAL ARTICLE published 30 October 2015 in Journal of Computational Chemistry

Research funded by JSPS KAKENHI (25810103)

Authors: Yuuichi Orimoto | Kai Liu | Yuriko Aoki

Reaction of hypochlorous acid with imidazole: Formation of 2‐chloro‐ and 2‐oxoimidazoles

JOURNAL ARTICLE published 15 January 2008 in Journal of Computational Chemistry

Authors: N. R. Jena | P. S. Kushwaha | P. C. Mishra

Cover Image, Volume 38, Issue 26

JOURNAL ARTICLE published 5 October 2017 in Journal of Computational Chemistry

Numerical interpretation of molecular surface field in dielectric modeling of solvation

JOURNAL ARTICLE published 30 May 2017 in Journal of Computational Chemistry

Research funded by National Institutes of Health (GM093040,GM079383)

Authors: Changhao Wang | Li Xiao | Ray Luo

JOURNAL ISSUE published 30 May 2017 in Journal of Computational Chemistry

Mechanistic investigation inspired “on water” reaction for hydrobromic acid‐catalyzed Friedel–Crafts–type reaction of β‐naphthol and formaldehyde

JOURNAL ARTICLE published 5 October 2017 in Journal of Computational Chemistry

Research funded by National Natural Science Foundation of China (21573036,21603028) | China Postdoctoral Science Foundation (2016M601364)

Authors: Shanshan Cao | Haiyan Yuan | Yang Yang | Mang Wang | Xiaoying Zhang | Jingping Zhang

GPU accelerated implementation of NCI calculations using promolecular density

JOURNAL ARTICLE published 30 May 2017 in Journal of Computational Chemistry

Research funded by French foundation of Technological Research ([PhD thesis of G. Rubez] agreement between the ATOS Company and the University of Reims Champagne-Ardenne) (CIFRE1782015)

Authors: Gaëtan Rubez | Jean‐Matthieu Etancelin | Xavier Vigouroux | Michael Krajecki | Jean‐Charles Boisson | Eric Hénon

JOURNAL ISSUE published 15 October 2015 in Journal of Computational Chemistry

Issue Information

JOURNAL ARTICLE published 5 June 2016 in Journal of Computational Chemistry

gWEGA: GPU‐accelerated WEGA for molecular superposition and shape comparison

JOURNAL ARTICLE published 5 May 2014 in Journal of Computational Chemistry

Authors: Xin Yan | Jiabo Li | Qiong Gu | Jun Xu

Using chiral molecules as an approach to address low‐druggability recognition sites

JOURNAL ARTICLE published 5 November 2014 in Journal of Computational Chemistry

Research funded by Excellence Initiative of the German Federal and State Governments through the Junior Research Group Program (ZUK 43 (SG))

Authors: Xavier Lucas | Stefan Günther

In silico concurrent multisite pH titration in proteins

JOURNAL ARTICLE published 30 July 2014 in Journal of Computational Chemistry

Authors: Hao Hu | Lin Shen

Fast, metadynamics‐based method for prediction of the stereochemistry‐dependent relative free energies of ligand–receptor interactions

JOURNAL ARTICLE published 30 April 2014 in Journal of Computational Chemistry

Authors: Anita Plazinska | Wojciech Plazinski | Krzysztof Jozwiak

Cover Image, Volume 35, Issue 2

JOURNAL ARTICLE published 15 January 2014 in Journal of Computational Chemistry

Cover Image, Volume 35, Issue 6

JOURNAL ARTICLE published 5 March 2014 in Journal of Computational Chemistry

JOURNAL ISSUE published 5 November 2014 in Journal of Computational Chemistry

Computational study of the reactivity of cytosine derivatives

JOURNAL ARTICLE published 30 May 2017 in Journal of Computational Chemistry

Authors: Jihène Jerbi | Michael Springborg