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Results: 1-14 |
Results: 14
Calculation of optical rotation using density functional theory
Authors: Stephens, PJ Devlin, FJ Cheeseman, JR Frisch, MJ
Citation: Pj. Stephens et al., Calculation of optical rotation using density functional theory, J PHYS CH A, 105(22), 2001, pp. 5356-5371
Ab initio molecular dynamics: Propagating the density matrix with Gaussianorbitals. II. Generalizations based on mass-weighting, idempotency, energyconservation and choice of initial conditions
Authors: Iyengar, SS Schlegel, HB Millam, JM Voth, GA Scuseria, GE Frisch, MJ
Citation: Ss. Iyengar et al., Ab initio molecular dynamics: Propagating the density matrix with Gaussianorbitals. II. Generalizations based on mass-weighting, idempotency, energyconservation and choice of initial conditions, J CHEM PHYS, 115(22), 2001, pp. 10291-10302
Ab initio molecular dynamics: Propagating the density matrix with Gaussianorbitals
Authors: Schlegel, HB Millam, JM Iyengar, SS Voth, GA Daniels, AD Scuseria, GE Frisch, MJ
Citation: Hb. Schlegel et al., Ab initio molecular dynamics: Propagating the density matrix with Gaussianorbitals, J CHEM PHYS, 114(22), 2001, pp. 9758-9763
Hartree-Fock and density functional theory ab initio calculation of optical rotation using GIAOs: Basis set dependence
Authors: Cheeseman, JR Frisch, MJ Devlin, FJ Stephens, PJ
Citation: Jr. Cheeseman et al., Hartree-Fock and density functional theory ab initio calculation of optical rotation using GIAOs: Basis set dependence, J PHYS CH A, 104(5), 2000, pp. 1039-1046
Origin of the inversion of the acidity order for haloacetic acids on goingfrom the gas phase to solution
Authors: Wiberg, KB Clifford, S Jorgensen, WL Frisch, MJ
Citation: Kb. Wiberg et al., Origin of the inversion of the acidity order for haloacetic acids on goingfrom the gas phase to solution, J PHYS CH A, 104(32), 2000, pp. 7625-7628
A journey from generalized valence bond theory to the full CI complete basis set limit
Authors: Petersson, GA Frisch, MJ
Citation: Ga. Petersson et Mj. Frisch, A journey from generalized valence bond theory to the full CI complete basis set limit, J PHYS CH A, 104(11), 2000, pp. 2183-2190
Prediction of optical rotation using density functional theory: 6,8-dioxabicyclo[3.2.1]octanes
Authors: Stephens, PJ Devlin, FJ Cheeseman, JR Frisch, MJ Mennucci, B Tomasi, J
Citation: Pj. Stephens et al., Prediction of optical rotation using density functional theory: 6,8-dioxabicyclo[3.2.1]octanes, TETRAHEDR-A, 11(12), 2000, pp. 2443-2448
Ab initio quantum chemistry on a ccNUMA architecture using openMP. III
Authors: Sosa, CP Scalmani, G Gomperts, R Frisch, MJ
Citation: Cp. Sosa et al., Ab initio quantum chemistry on a ccNUMA architecture using openMP. III, PARALLEL C, 26(7-8), 2000, pp. 843-856
Parallel implementation of the CI-vector evaluation in full CI/CAS-SCF
Authors: Klene, M Robb, MA Frisch, MJ Celani, P
Citation: M. Klene et al., Parallel implementation of the CI-vector evaluation in full CI/CAS-SCF, J CHEM PHYS, 113(14), 2000, pp. 5653-5665
A complete basis set model chemistry. VII. Use of the minimum population localization method
Authors: Montgomery, JA Frisch, MJ Ochterski, JW Petersson, GA
Citation: Ja. Montgomery et al., A complete basis set model chemistry. VII. Use of the minimum population localization method, J CHEM PHYS, 112(15), 2000, pp. 6532-6542
A new ONIOM implementation in Gaussian98. Part I. The calculation of energies, gradients, vibrational frequencies and electric field derivatives
Authors: Dapprich, S Komaromi, I Byun, KS Morokuma, K Frisch, MJ
Citation: S. Dapprich et al., A new ONIOM implementation in Gaussian98. Part I. The calculation of energies, gradients, vibrational frequencies and electric field derivatives, THEOCHEM, 462, 1999, pp. 1-21
Conformational spaces and absolute configurations of chiral fluorinated inhalation anaesthetics. A theoretical study
Authors: Biedermann, PU Cheeseman, JR Frisch, MJ Schurig, V Gutman, I Agranat, I
Citation: Pu. Biedermann et al., Conformational spaces and absolute configurations of chiral fluorinated inhalation anaesthetics. A theoretical study, J ORG CHEM, 64(11), 1999, pp. 3878-3884
A complete basis set model chemistry. VI. Use of density functional geometries and frequencies
Authors: Montgomery, JA Frisch, MJ Ochterski, JW Petersson, GA
Citation: Ja. Montgomery et al., A complete basis set model chemistry. VI. Use of density functional geometries and frequencies, J CHEM PHYS, 110(6), 1999, pp. 2822-2827
Calibration and comparison of the Gaussian-2, complete basis set, and density functional methods for computational thermochemistry
Authors: Petersson, GA Malick, DK Wilson, WG Ochterski, JW Montgomery, JA Frisch, MJ
Citation: Ga. Petersson et al., Calibration and comparison of the Gaussian-2, complete basis set, and density functional methods for computational thermochemistry, J CHEM PHYS, 109(24), 1998, pp. 10570-10579
Risultati: 1-14 |