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Journal of Computational Chemistry|October 16, 2010
Theoretical study on the kinetics of OH radical reactions with CH3OOH and CH3CH2OOHJie Luo, Xiujuan Jia, Yang Gao, et al.Journal of Computational Chemistry|October 16, 2010
Rapid evaluation of the binding energies in hydrogen-bonded amide-thymine and amide-uracil dimers in gas phaseYang Li, Xiao-Nan Jiang, Chang-Sheng WangJournal of Computational Chemistry|October 16, 2010
A minimal implementation of the AMBER-GAUSSIAN interface for ab initio QM/MM-MD simulationTakuya Okamoto, Kenta Yamada, Yoshiyuki Koyano, et al.Journal of Computational Chemistry|October 8, 2010
vmdICE: a plug-in for rapid evaluation of molecular dynamics simulations using VMDBernhard Knapp, Nadja Lederer, Ulrich Omasits, et al.Journal of Computational Chemistry|October 7, 2010
Ab initio molecular geometry and anharmonic vibrational spectra of thiourea and thiourea-d4Andrzej T KowalJournal of Computational Chemistry|October 7, 2010
Multipole electrostatics in hydration free energy calculationsYue Shi, Chuanjie Wu, Jay W Ponder, et al.Journal of Computational Chemistry|February 26, 2011
Vibrational spectral signatures of peptide secondary structures: N-methylation and side chain hydrogen bond in cyclosporin AZheng-Wang Qu, Hui Zhu, Volkhard MayJournal of Computational Chemistry|February 18, 2011
A comparison of the behavior of functional/basis set combinations for hydrogen-bonding in the water dimer with emphasis on basis set superposition errorJoshua A Plumley, J J DannenbergJournal of Computational Chemistry|February 18, 2011
The shape of gaseous n-butylbenzene: assessment of computational methods and comparison with experimentsStéphanie Halbert, Carine Clavaguéra, Guy BouchouxJournal of Computational Chemistry|February 18, 2011
Pharmacophore alignment search tool: influence of the third dimension on text-based similarity searchingVolker Hähnke, Alexander Klenner, Friedrich Rippmann, et al.Pageof 598