Mechanistic insights into N‐Bromosuccinimide‐promoted synthesis of imidazo[1,2‐a]pyridine in water: Reactivity mediated by substrates and solvent

JOURNAL ARTICLE published 15 October 2018 in Journal of Computational Chemistry

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

Authors: Min Qian | Bowen Qin | Haiyan Yuan | Wenliang Li | Jingping Zhang

Cover Image, Volume 40, Issue 23

JOURNAL ARTICLE published 5 September 2019 in Journal of Computational Chemistry

Cover Image, Volume 36, Issue 22

JOURNAL ARTICLE published 15 August 2015 in Journal of Computational Chemistry

Cover Image, Volume 38, Issue 3

JOURNAL ARTICLE published 30 January 2017 in Journal of Computational Chemistry

Improved model core potentials for the second‐ and third‐row transition metals

JOURNAL ARTICLE published 15 July 2004 in Journal of Computational Chemistry

Authors: Christopher C. Lovallo | Mariusz Klobukowski

Theoretical characterizations of HAsXH (X = N, P, As, Sb, and Bi) isomers in the singlet and triplet states

JOURNAL ARTICLE published 30 November 2008 in Journal of Computational Chemistry

Authors: Chin‐Hung Lai | Ming‐Der Su

Performance of Range Separated Density Functional in Solvent Continuum: Tuning Long‐range Hartree–Fock Exchange for Improved Orbital Energies

JOURNAL ARTICLE published 5 February 2020 in Journal of Computational Chemistry

Research funded by University Grants Commission (UGC‐SAP)

Authors: Abhijit Boruah | Manash Protim Borpuzari | Rahul Kar

DFT‐GIAO calculations of ¹⁹F NMR chemical shifts for perfluoro compounds

JOURNAL ARTICLE published 15 January 2004 in Journal of Computational Chemistry

Authors: Haruhiko Fukaya | Taizo Ono

Dynamics and mechanism of structural diffusion in linear hydrogen bond

JOURNAL ARTICLE published 15 January 2012 in Journal of Computational Chemistry

Authors: Sermsiri Chaiwongwattana | Mayuree Phonyiem | Viwat Vchirawongkwin | Supakit Prueksaaroon | Kritsana Sagarik

Systematic studies on the computation of nuclear magnetic resonance shielding constants and chemical shifts: The density functional models

JOURNAL ARTICLE published 30 November 2007 in Journal of Computational Chemistry

Authors: Anan Wu | Ying Zhang | Xin Xu | Yijing Yan

Prediction of GFP spectral properties using artificial neural network

JOURNAL ARTICLE published May 2007 in Journal of Computational Chemistry

Authors: Chanin Nantasenamat | Chartchalerm Isarankura‐Na‐Ayudhya | Natta Tansila | Thanakorn Naenna | Virapong Prachayasittikul

Structural evolution of small gold clusters doped by one and two boron atoms

JOURNAL ARTICLE published 15 December 2014 in Journal of Computational Chemistry

Authors: Rafael Grande‐Aztatzi | Paulina R. Martínez‐Alanis | José Luis Cabellos | Edison Osorio | Ana Martínez | Gabriel Merino

JOURNAL ISSUE published February 2011 in Journal of Computational Chemistry

Prediction of octanol–water partition coefficients of organic compounds by multiple linear regression, partial least squares, and artificial neural network

JOURNAL ARTICLE published 30 November 2009 in Journal of Computational Chemistry

Authors: Hassan Golmohammadi

Preconditioners for distance matrix algorithms

JOURNAL ARTICLE published February 1994 in Journal of Computational Chemistry

Authors: W. Glunt | T. L. Hayden | M. Raydan

A labeling scheme for young tableaux spanning representations of permutation groupS(N)

JOURNAL ARTICLE published February 2000 in Journal of Computational Chemistry

Authors: C. R. Sarma | A. V. V. Nampoothiri

Cationic closo‐carboranes 2. Do computed ¹¹B and ¹³C NMR chemical shifts support their experimental availability?

JOURNAL ARTICLE published 30 March 2013 in Journal of Computational Chemistry

Authors: Drahomír Hnyk | Elambalassery G. Jayasree

Four‐component relativistic DFT calculations of ⁷⁷Se NMR chemical shifts: A gateway to a reliable computational scheme for the medium‐sized organoselenium molecules

JOURNAL ARTICLE published 5 September 2015 in Journal of Computational Chemistry

Research funded by Russian Scientific Fund (14-13-00215)

Authors: Yury Yu. Rusakov | Leonid B. Krivdin

Analysis of the bond‐valence method for calculating ²⁹Si and ³¹P magnetic shielding in covalent network solids

JOURNAL ARTICLE published 5 July 2016 in Journal of Computational Chemistry

Research funded by National Science Foundation (CHE-0956006,CHE-1213451)

Authors: Sean T. Holmes | Fahri Alkan | Robbie J. Iuliucci | Karl T. Mueller | Cecil Dybowski

Rapid estimation of charge distribution. II. Heteroatoms

JOURNAL ARTICLE published October 1992 in Journal of Computational Chemistry

Authors: John J. Houser | Gilles Klopman