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The Journal of Chemical Physics|June 21, 2013
Methanol clusters (CH3OH)n: putative global minimum-energy structures from model potentials and dispersion-corrected density functional theorySergey Kazachenko, Satya Bulusu, Ajit J ThakkarThe Journal of Chemical Physics|May 24, 2013
Water nanodroplets: predictions of five model potentialsSergey Kazachenko, Ajit J ThakkarThe Journal of Chemical Physics|February 25, 2012
Density functional theory guided Monte Carlo simulations: application to melting of Na13Satya Bulusu, René FournierThe Journal of Chemical Physics|October 2, 2020
Dipole oscillator strength distributions, sum rules, mean excitation energies, and isotropic van der Waals coefficients for benzene, pyridazine, pyrimidine, pyrazine, s-triazine, toluene, hexafluorobenzene, and nitrobenzeneAjit J ThakkarThe Journal of Chemical Physics|October 25, 2006
Structures and relative stability of neutral gold clusters: Aun (n=15-19)Satya Bulusu, X C ZengJournal of the American Chemical Society|November 10, 2005
Gold-caged metal clusters with large HOMO-LUMO gap and high electron affinityYi Gao, Satya Bulusu, Xiao Cheng ZengThe Journal of Chemical Physics|August 25, 2011
Ozone: unresolved discrepancies for dipole oscillator strength distributions, dipole sums, and van der Waals coefficientsAshok Kumar, Ajit J ThakkarThe Journal of Chemical Physics|March 3, 2005
Polarizabilities and hyperpolarizabilities for the atoms Al, Si, P, S, Cl, and Ar: Coupled cluster calculationsConcetta Lupinetti, Ajit J ThakkarThe Journal of Chemical Physics|June 21, 2006
Does the most stable formic acid tetramer have pi stacking or C-H...O interactions?Alfred Karpfen, Ajit J ThakkarThe Journal of Chemical Physics|October 17, 2015
How well do static electronic dipole polarizabilities from gas-phase experiments compare with density functional and MP2 computations?Ajit J Thakkar, Taozhe WuPageof 4