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Results: 1-13 |
Results: 13
Chemical accuracy from 'Coulomb hole' extrapolated molecular quantum-mechanical calculations
Authors: Bak, KL Halkier, A Jorgensen, P Olsen, J Helgaker, T Klopper, W
Citation: Kl. Bak et al., Chemical accuracy from 'Coulomb hole' extrapolated molecular quantum-mechanical calculations, J MOL STRUC, 567, 2001, pp. 375-384
The accurate determination of molecular equilibrium structures
Authors: Bak, KL Gauss, J Jorgensen, P Olsen, J Helgaker, T Stanton, JF
Citation: Kl. Bak et al., The accurate determination of molecular equilibrium structures, J CHEM PHYS, 114(15), 2001, pp. 6548-6556
Ab initio calculations on 2-imidazolyl-2-thiazolyl azo compounds - an investigation of potential near-infrared absorbing structures
Authors: Astrand, PO Bak, KL Sauer, SPA
Citation: Po. Astrand et al., Ab initio calculations on 2-imidazolyl-2-thiazolyl azo compounds - an investigation of potential near-infrared absorbing structures, CHEM P LETT, 343(1-2), 2001, pp. 171-177
Highly accurate ab initio computation of thermochemical data
Authors: Helgaker, T Klopper, W Halkier, A Bak, KL Jorgensen, P Olsen, J
Citation: T. Helgaker et al., Highly accurate ab initio computation of thermochemical data, UNDERS CH R, 22, 2001, pp. 1-30
Ab initio calculations and display of enantiomeric and nonenantiomeric anisotropic circular dichroism: The lowest pi ->pi excitation in butadiene, cyclohexadiene, and methyl-substituted cyclohexadienes
Authors: Hansen, AE Bak, KL
Citation: Ae. Hansen et Kl. Bak, Ab initio calculations and display of enantiomeric and nonenantiomeric anisotropic circular dichroism: The lowest pi ->pi excitation in butadiene, cyclohexadiene, and methyl-substituted cyclohexadienes, J PHYS CH A, 104(48), 2000, pp. 11362-11370
Atomic integral driven second order polarization propagator calculations of the excitation spectra of naphthalene and anthracene
Authors: Bak, KL Koch, H Oddershede, J Christiansen, O Sauer, SPA
Citation: Kl. Bak et al., Atomic integral driven second order polarization propagator calculations of the excitation spectra of naphthalene and anthracene, J CHEM PHYS, 112(9), 2000, pp. 4173-4185
Accuracy of atomization energies and reaction enthalpies in standard and extrapolated electronic wave function/basis set calculations
Authors: Bak, KL Jorgensen, P Olsen, J Helgaker, T Klopper, W
Citation: Kl. Bak et al., Accuracy of atomization energies and reaction enthalpies in standard and extrapolated electronic wave function/basis set calculations, J CHEM PHYS, 112(21), 2000, pp. 9229-9242
Five-membered rings as diazo components in optical data storage devices: an ab initio investigation of the lowest singlet excitation energies
Authors: Astrand, PO Sommer-Larsen, P Hvilsted, S Ramanujam, PS Bak, KL Sauer, SPA
Citation: Po. Astrand et al., Five-membered rings as diazo components in optical data storage devices: an ab initio investigation of the lowest singlet excitation energies, CHEM P LETT, 325(1-3), 2000, pp. 115-119
The accuracy of molecular dipole moments in standard electronic structure calculations
Authors: Bak, KL Gauss, J Helgaker, T Jorgensen, P Olsen, J
Citation: Kl. Bak et al., The accuracy of molecular dipole moments in standard electronic structure calculations, CHEM P LETT, 319(5-6), 2000, pp. 563-568
Coupled-cluster singles, doubles and triples (CCSDT) calculations of atomization energies
Authors: Bak, KL Jorgensen, P Olsen, J Helgaker, T Gauss, J
Citation: Kl. Bak et al., Coupled-cluster singles, doubles and triples (CCSDT) calculations of atomization energies, CHEM P LETT, 317(1-2), 2000, pp. 116-122
Ab initio calculation of the electronic spectrum of azobenzene dyes and its impact on the design of optical data storage materials
Authors: Astrand, PO Ramanujam, PS Hvilsted, S Bak, KL Sauer, SPA
Citation: Po. Astrand et al., Ab initio calculation of the electronic spectrum of azobenzene dyes and its impact on the design of optical data storage materials, J AM CHEM S, 122(14), 2000, pp. 3482-3487
Ab-initio calculations of electronic circular dichroism
Authors: Hansen, AE Bak, KL
Citation: Ae. Hansen et Kl. Bak, Ab-initio calculations of electronic circular dichroism, ENANTIOMER, 4(5), 1999, pp. 455
Highly accurate calculations of molecular electronic structure
Authors: Klopper, W Bak, KL Jorgensen, P Olsen, J Helgaker, T
Citation: W. Klopper et al., Highly accurate calculations of molecular electronic structure, J PHYS B, 32(13), 1999, pp. R103-R130
Risultati: 1-13 |