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Journal of Computational Chemistry|April 6, 2013
Finding optimal finite field strengths allowing for a maximum of precision in the calculation of polarizabilities and hyperpolarizabilitiesAhmed A K Mohammed, Peter A Limacher, Benoît ChampagneJournal of Computational Chemistry|April 27, 2013
PHAISTOS: a framework for Markov chain Monte Carlo simulation and inference of protein structureWouter Boomsma, Jes Frellsen, Tim Harder, et al.Journal of Computational Chemistry|April 27, 2013
Common vertex matrix: a novel characterization of molecular graphs by countingMilan Randić, Marjana Novič, Dejan PlavšićJournal of Computational Chemistry|June 21, 2013
The α-effect exhibited in gas-phase S(N)2@N and S(N)2@C reactionsYi Ren, Xi-Guang Wei, Si-Jia Ren, et al.Journal of Computational Chemistry|July 23, 2013
A protocol to evaluate one electron redox potential for iron complexesHyungjun Kim, Joungwon Park, Yoon Sup LeeJournal of Computational Chemistry|June 11, 2013
Activation of C-H bond in methane by Pd atom from the bonding evolution theory perspectiveAnton S NizovtsevJournal of Computational Chemistry|July 30, 2013
Ligand release mechanisms and channels in histone deacetylasesSubha Kalyaanamoorthy, Yi-Ping Phoebe ChenJournal of Computational Chemistry|May 10, 2012
Fully ab initio protein-ligand interaction energies with dispersion corrected density functional theoryJens Antony, Stefan GrimmeJournal of Computational Chemistry|May 3, 2012
Theoretical study of the excited-state double proton transfer in the (3-methyl-7-azaindole)-(7-azaindole) heterodimerXue-Fang Yu, Shohei Yamazaki, Tetsuya TaketsuguJournal of Computational Chemistry|November 24, 2012
Cationic closo-carboranes 2. Do computed 11B and 13C NMR chemical shifts support their experimental availability?Drahomír Hnyk, Elambalassery G JayasreePageof 593