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Journal of Computational Chemistry|September 18, 2004
Calculation of the vibration frequencies of alpha-quartz: the effect of Hamiltonian and basis setC M Zicovich-Wilson, F Pascale, C Roetti, et al.Journal of Computational Chemistry|September 18, 2004
Systematic study of vibrational frequencies calculated with the self-consistent charge density functional tight-binding methodHenryk A Witek, Keiji MorokumaJournal of Computational Chemistry|June 21, 2005
Multistate active spaces from local CAS-SCF molecular orbitals: the photodissociation of HFCO as an exampleJ M Junquera-Hernández, J Pitarch-Ruiz, J Sánchez-Marín, et al.Journal of Computational Chemistry|June 21, 2005
Lennard-Jones parameters for the combined QM/MM method using the B3LYP/6-31G*/AMBER potentialMarek Freindorf, Yihan Shao, Thomas R Furlani, et al.Journal of Computational Chemistry|April 30, 2004
Improvement of parallelization performance of GAMESS: global sum and (semi-)direct integral calculation in multireference perturbation calculationHiroaki Umeda, Shiro Koseki, Umpei NagashimaJournal of Computational Chemistry|April 30, 2004
Theoretical study on the mechanism of the 1CHCl + NO2 reactionsJia-Xu Zhang, Jing-Yao Liu, Ze-Sheng Li, et al.Journal of Computational Chemistry|April 30, 2004
Improved model core potentials for the second- and third-row transition metalsChristopher C Lovallo, Mariusz KlobukowskiJournal of Computational Chemistry|December 8, 2004
Evolutionary method for the assembly of rigid protein fragmentsDavid De Sancho, Lidia Prieto, Ana M Rubio, et al.Journal of Computational Chemistry|December 8, 2004
Incorporating the effect of ionic strength in free energy calculations using explicit ionsSerena Donnini, Alan E Mark, André H Juffer, et al.Journal of Computational Chemistry|December 16, 2004
Registering the Amica electronic structure code in the extensible computational chemistry environmentRobert J Gdanitz, Gary D Black, Carina S Lansing, et al.Pageof 598