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Results: 1-25 | 26-37 |
Results: 26-37/37
Calculation of temporary anion states using density functional theory
Authors: Szarka, AZ Curtiss, LA Miller, JR
Citation: Az. Szarka et al., Calculation of temporary anion states using density functional theory, CHEM PHYS, 246(1-3), 1999, pp. 147-155
Lithium perchlorate ion pairing in a model of amorphous polyethylene oxide
Authors: Halley, JW Duan, Y Curtiss, LA Baboul, AG
Citation: Jw. Halley et al., Lithium perchlorate ion pairing in a model of amorphous polyethylene oxide, J CHEM PHYS, 111(7), 1999, pp. 3302-3308
Gaussian-3 theory using density functional geometries and zero-point energies
Authors: Baboul, AG Curtiss, LA Redfern, PC Raghavachari, K
Citation: Ag. Baboul et al., Gaussian-3 theory using density functional geometries and zero-point energies, J CHEM PHYS, 110(16), 1999, pp. 7650-7657
The relativistic Dirac-Coulomb-Fock effect on atomization energies
Authors: Kedziora, GS Pople, JA Rassolov, VA Ratner, MA Redfern, PC Curtiss, LA
Citation: Gs. Kedziora et al., The relativistic Dirac-Coulomb-Fock effect on atomization energies, J CHEM PHYS, 110(15), 1999, pp. 7123-7126
Theory and experiment on the cuprous-cupric electron transfer rate at a copper electrode
Authors: Halley, JW Smith, BB Walbran, S Curtiss, LA Rigney, RO Sutjianto, A Hung, NC Yonco, RM Nagy, Z
Citation: Jw. Halley et al., Theory and experiment on the cuprous-cupric electron transfer rate at a copper electrode, J CHEM PHYS, 110(13), 1999, pp. 6538-6552
Gaussian-3 theory using reduced Moller-Plesset order
Authors: Curtiss, LA Redfern, PC Raghavachari, K Rassolov, V Pople, JA
Citation: La. Curtiss et al., Gaussian-3 theory using reduced Moller-Plesset order, J CHEM PHYS, 110(10), 1999, pp. 4703-4709
Gaussian-3 theory using coupled cluster energies
Authors: Curtiss, LA Raghavachari, K Redfern, PC Baboul, AG Pople, JA
Citation: La. Curtiss et al., Gaussian-3 theory using coupled cluster energies, CHEM P LETT, 314(1-2), 1999, pp. 101-107
Gaussian-3 theory: a variation based on third-order perturbation theory and an assessment of the contribution of core-related correlation
Authors: Curtiss, LA Redfern, PC Raghavachari, K Pople, JA
Citation: La. Curtiss et al., Gaussian-3 theory: a variation based on third-order perturbation theory and an assessment of the contribution of core-related correlation, CHEM P LETT, 313(3-4), 1999, pp. 600-607
Relativistic density functional investigation of Pu(H2O)(n)(3+) clusters
Authors: Blaudeau, JP Zygmunt, SA Curtiss, LA Reed, DT Bursten, BE
Citation: Jp. Blaudeau et al., Relativistic density functional investigation of Pu(H2O)(n)(3+) clusters, CHEM P LETT, 310(3-4), 1999, pp. 347-354
Li+-(diglyme)(2) and LiClO4-diglyme complexes: Barriers to lithium ion migration
Authors: Baboul, AG Redfern, PC Sutjianto, A Curtiss, LA
Citation: Ag. Baboul et al., Li+-(diglyme)(2) and LiClO4-diglyme complexes: Barriers to lithium ion migration, J AM CHEM S, 121(31), 1999, pp. 7220-7227
On the constituents of aqueous polyselenide electrolytes: A combined theoretical and Raman spectroscopic study
Authors: Goldbach, A Johnson, J Meisel, D Curtiss, LA Saboungi, ML
Citation: A. Goldbach et al., On the constituents of aqueous polyselenide electrolytes: A combined theoretical and Raman spectroscopic study, J AM CHEM S, 121(18), 1999, pp. 4461-4467
Simultaneous adjustment of experimentally based enthalpies of formation ofCF3X, X = nil, H, Cl, Br, I, CF3, CN, and a probe of G3 theory
Authors: Ruscic, B Michael, JV Redfern, PC Curtiss, LA Raghavachari, K
Citation: B. Ruscic et al., Simultaneous adjustment of experimentally based enthalpies of formation ofCF3X, X = nil, H, Cl, Br, I, CF3, CN, and a probe of G3 theory, J PHYS CH A, 102(52), 1998, pp. 10889-10899
Risultati: 1-25 | 26-37 |