The role of dispersive forces determining the energetics of adsorption in Ti zeolites

JOURNAL ARTICLE published 15 November 2016 in Journal of Computational Chemistry

Research funded by Abel Cluster, owned by the University of Oslo and the Norwegian metacenter for High Performance Computing (N9381K NOTUR) | Russian Ministry of Education and Science (14.Y26.31.0001)

Authors: Matteo Signorile | Alessandro Damin | Francesca Bonino | Valentina Crocellà | Carlo Lamberti | Silvia Bordiga

MyMolDB: A micromolecular database solution with open source and free components

JOURNAL ARTICLE published October 2011 in Journal of Computational Chemistry

Research funded by The National Natural Sciences Foundation of China (30973634,21072185,81073014)

Authors: Bing Xia | Zheng‐Fu Tai | Yu‐Cheng Gu | Bang‐Jing Li | Li‐Sheng Ding | Yan Zhou

Editorial Board, Volume 37, Issue 13

JOURNAL ARTICLE published 15 May 2016 in Journal of Computational Chemistry

Multistate empirical valence bond study of temperature and confinement effects on proton transfer in water inside hydrophobic nanochannels

JOURNAL ARTICLE published July 2016 in Journal of Computational Chemistry

Research funded by Ministerio de Economía y Competitividad (FIS2012-39443-C02-01)

Authors: Amani Tahat | Jordi Martí

Protein alignment: Exact versus approximate. An illustration

JOURNAL ARTICLE published 30 May 2015 in Journal of Computational Chemistry

Authors: Milan Randić | Tomaž Pisanski

Constrained numerical gradients and composite gradients: Practical tools for geometry optimization and potential energy surface navigation

JOURNAL ARTICLE published 15 August 2015 in Journal of Computational Chemistry

Authors: Michael Stenrup | Roland Lindh | Ignacio Fdez. Galván

Relativistic adapted Gaussian basis sets free of variational prolapse of small and medium size for hydrogen through xenon

JOURNAL ARTICLE published 30 October 2022 in Journal of Computational Chemistry

Research funded by Fundação de Amparo à Pesquisa do Estado de São Paulo (2014/23714‐1) | Conselho Nacional de Desenvolvimento Científico e Tecnológico (301211/2018‐3,2018/168778‐1)

Authors: Eriosvaldo Florentino Gusmão | Roberto Luiz Andrade Haiduke

Accurate relativistic adapted Gaussian basis sets for hydrogen through xenon without variational prolapse and to be used with both uniform sphere and Gaussian nucleus models

JOURNAL ARTICLE published 15 January 2006 in Journal of Computational Chemistry

Authors: Roberto L.A. Haiduke | Albérico B.F. da Silva

Toward direct determination of conformations of protein building units from multidimensional NMR experiments VI. Chemical shift analysis of his to gain 3D structure and protonation state information

JOURNAL ARTICLE published October 2005 in Journal of Computational Chemistry

Authors: Péter Hudáky | András Perczel

A new set of atomic radii for accurate estimation of solvation free energy by Poisson–Boltzmann solvent model

JOURNAL ARTICLE published 5 November 2014 in Journal of Computational Chemistry

Research funded by JSPS Fellows (236408)

Authors: Junya Yamagishi | Noriaki Okimoto | Gentaro Morimoto | Makoto Taiji

Interaction of Metamitron and Fenhexamid with Ca²⁺‐Montmorillonite Clay Surfaces: A Density Functional Theory Molecular Dynamics Study

JOURNAL ARTICLE published 30 May 2019 in Journal of Computational Chemistry

Research funded by CALMIP (2018-[P1222]) | GENCI - CINES (2018- [cpq7002])

Authors: Bastien Belzunces | Sophie Hoyau | Fabienne Bessac

Intra‐ and intermolecular interactions between cyclic‐AMP receptor protein and DNA: Ab initio fragment molecular orbital study

JOURNAL ARTICLE published June 2006 in Journal of Computational Chemistry

Authors: Kaori Fukuzawa | Yuto Komeiji | Yuji Mochizuki | Akifumi Kato | Tatsuya Nakano | Shigenori Tanaka

Selected excitation for CAS‐SDCI calculations

JOURNAL ARTICLE published February 2007 in Journal of Computational Chemistry

Authors: Benoît Bories | Daniel Maynau | Marie‐Laure Bonnet

An ONIOM investigation of the effect of conformation on bond dissociation energies in peptides

JOURNAL ARTICLE published 5 January 2019 in Journal of Computational Chemistry

Research funded by Australian Research Council (DP150101425) | Japan Society for the Promotion of Science (16H07074)

Authors: Bun Chan | Leo Radom

Royal crown‐shaped electride Li₃‐N₃‐Be containing two superatoms: New knowledge on aromaticity

JOURNAL ARTICLE published June 2006 in Journal of Computational Chemistry

Authors: Zhi‐Ru Li | Fang‐Fang Wang | Di Wu | Ying Li | Wei Chen | Xiao‐Ying Sun | Feng Long Gu | Yuriko Aoki

Molecular orbital theory of the hydrogen bond. XXX. Water‐cytosine complexes

JOURNAL ARTICLE published June 1983 in Journal of Computational Chemistry

Authors: Janet E. Del Bene

Coupled calculations of vibrational frequencies and intensities. III. IR and Raman spectra of ethylene oxide and ethylene sulfide

JOURNAL ARTICLE published September 1982 in Journal of Computational Chemistry

Authors: M. Spiekermann | D. Bougeard | B. Schrader

The effects of vinylic and allylic fluorine substitution in iso‐butylene

JOURNAL ARTICLE published February 1986 in Journal of Computational Chemistry

Authors: James P. Ritchie

Analyzing the robustness of the MM/PBSA free energy calculation method: Application to DNA conformational transitions

JOURNAL ARTICLE published May 2011 in Journal of Computational Chemistry

Authors: Allyn R. Brice | Brian N. Dominy

INDO‐Type calculations on the ground state and various ionic states of transition metal tricarbonyls

JOURNAL ARTICLE published December 1980 in Journal of Computational Chemistry

Authors: Michael C. Böhm | Rolf Gleiter