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Results: 1-25 | 26-29
Results: 1-25/29
Molecular magnetizabilities: Zero-point vibrational effects and the breakdown of Pascal's rule
Authors: Ruud, K Astrand, PO Taylor, PR
Citation: K. Ruud et al., Molecular magnetizabilities: Zero-point vibrational effects and the breakdown of Pascal's rule, J PHYS CH A, 105(43), 2001, pp. 9926-9930
The dispersion of the polarizability of C-60: A confirmation of recent experimental results through theoretical calculations
Authors: Ruud, K Jonsson, D Taylor, PR
Citation: K. Ruud et al., The dispersion of the polarizability of C-60: A confirmation of recent experimental results through theoretical calculations, J CHEM PHYS, 114(9), 2001, pp. 4331-4332
The Cotton-Mouton effect of gaseous CO2, N2O, OCS, and CS2. A cubic response multiconfigurational self-consistent field study
Authors: Jonsson, D Norman, P Agren, H Rizzo, A Coriani, S Ruud, K
Citation: D. Jonsson et al., The Cotton-Mouton effect of gaseous CO2, N2O, OCS, and CS2. A cubic response multiconfigurational self-consistent field study, J CHEM PHYS, 114(19), 2001, pp. 8372-8381
Zero-point vibrational effects on optical rotation
Authors: Ruud, K Taylor, PR Astrand, PO
Citation: K. Ruud et al., Zero-point vibrational effects on optical rotation, CHEM P LETT, 337(1-3), 2001, pp. 217-223
Spin-spin coupling constants in C2H2
Authors: Jaszunski, M Ruud, K
Citation: M. Jaszunski et K. Ruud, Spin-spin coupling constants in C2H2, CHEM P LETT, 336(5-6), 2001, pp. 473-478
Zero-point vibrational effects on proton shieldings: Functional-group contributions from ab initio calculations
Authors: Ruud, K Astrand, PO Taylor, PR
Citation: K. Ruud et al., Zero-point vibrational effects on proton shieldings: Functional-group contributions from ab initio calculations, J AM CHEM S, 123(20), 2001, pp. 4826-4833
Vibrational effects on electric and magnetic susceptibilities: applicationto the properties of the water molecule
Authors: Ruud, K Jonsson, D Taylor, PR
Citation: K. Ruud et al., Vibrational effects on electric and magnetic susceptibilities: applicationto the properties of the water molecule, PHYS CHEM P, 2(10), 2000, pp. 2161-2171
A modified variation-perturbation approach to zero-point vibrational motion
Authors: Astrand, PO Ruud, K Sundholm, D
Citation: Po. Astrand et al., A modified variation-perturbation approach to zero-point vibrational motion, THEOR CH AC, 103(5), 2000, pp. 365-373
Comment on "On the magnetic susceptibility of fluorine"
Authors: Ruud, K Taylor, PR Jaszunski, M
Citation: K. Ruud et al., Comment on "On the magnetic susceptibility of fluorine", J PHYS CH A, 104(1), 2000, pp. 168-169
On the validity of the equivalent cores approximation for computing X-ray photoemission and photoabsorption spectral bands
Authors: Plashkevych, O Privalov, T Agren, H Carravetta, V Ruud, K
Citation: O. Plashkevych et al., On the validity of the equivalent cores approximation for computing X-ray photoemission and photoabsorption spectral bands, CHEM PHYS, 260(1-2), 2000, pp. 11-28
Calculation of the vibrational wave function of polyatomic molecules
Authors: Astrand, PO Ruud, K Taylor, PR
Citation: Po. Astrand et al., Calculation of the vibrational wave function of polyatomic molecules, J CHEM PHYS, 112(6), 2000, pp. 2655-2667
An efficient approach for calculating vibrational wave functions and zero-point vibrational corrections to molecular properties of polyatomic molecules
Authors: Ruud, K Astrand, PO Taylor, PR
Citation: K. Ruud et al., An efficient approach for calculating vibrational wave functions and zero-point vibrational corrections to molecular properties of polyatomic molecules, J CHEM PHYS, 112(6), 2000, pp. 2668-2683
Should gaseous BF3 and SiF4 be described as ionic compounds?
Authors: Haaland, A Helgaker, TU Ruud, K Shorokhov, DJ
Citation: A. Haaland et al., Should gaseous BF3 and SiF4 be described as ionic compounds?, J CHEM EDUC, 77(8), 2000, pp. 1076-1080
Parallel calculations of molecular properties
Authors: Jonsson, D Ruud, K Taylor, PR
Citation: D. Jonsson et al., Parallel calculations of molecular properties, COMP PHYS C, 128(1-2), 2000, pp. 412-433
On the molecular electric quadrupole moment and the electric-field-gradient-induced birefringence of CO2 and CS2
Authors: Coriani, S Halkier, A Rizzo, A Ruud, K
Citation: S. Coriani et al., On the molecular electric quadrupole moment and the electric-field-gradient-induced birefringence of CO2 and CS2, CHEM P LETT, 326(3-4), 2000, pp. 269-276
Molecular optical rotation: an evaluation of semiempirical models
Authors: Polavarapu, PL Chakraborty, DK Ruud, K
Citation: Pl. Polavarapu et al., Molecular optical rotation: an evaluation of semiempirical models, CHEM P LETT, 319(5-6), 2000, pp. 595-600
Solvent effects on the NMR parameters of H2S and HCN
Authors: Mikkelsen, KV Ruud, K Helgaker, T
Citation: Kv. Mikkelsen et al., Solvent effects on the NMR parameters of H2S and HCN, J COMPUT CH, 20(12), 1999, pp. 1281-1291
Correlated response calculations of the spin-orbit interaction contribution to nuclear spin-spin couplings
Authors: Vaara, J Ruud, K Vahtras, O
Citation: J. Vaara et al., Correlated response calculations of the spin-orbit interaction contribution to nuclear spin-spin couplings, J COMPUT CH, 20(12), 1999, pp. 1314-1327
Towards more reliable prediction of formaldehyde multinuclear NMR parameters and harmonic vibrations in the gas phase and solution
Authors: Kupka, T Kolaski, M Pasterna, G Ruud, K
Citation: T. Kupka et al., Towards more reliable prediction of formaldehyde multinuclear NMR parameters and harmonic vibrations in the gas phase and solution, THEOCHEM, 467(1), 1999, pp. 63-78
The calculation of molecular geometrical properties in the Hellmann-Feynman approximation
Authors: Bakken, V Helgaker, T Klopper, W Ruud, K
Citation: V. Bakken et al., The calculation of molecular geometrical properties in the Hellmann-Feynman approximation, MOLEC PHYS, 96(4), 1999, pp. 653-671
Second- and third-order spin-orbit contributions to nuclear shielding tensors
Authors: Vaara, J Ruud, K Vahtras, O
Citation: J. Vaara et al., Second- and third-order spin-orbit contributions to nuclear shielding tensors, J CHEM PHYS, 111(7), 1999, pp. 2900-2909
Coupled cluster response calculation of natural chiroptical spectra
Authors: Pedersen, TB Koch, H Ruud, K
Citation: Tb. Pedersen et al., Coupled cluster response calculation of natural chiroptical spectra, J CHEM PHYS, 110(6), 1999, pp. 2883-2892
Rovibrationally averaged magnetizability, rotational g factor, and indirect spin-spin coupling of the hydrogen fluoride molecule
Authors: Astrand, PO Ruud, K Mikkelsen, KV Helgaker, T
Citation: Po. Astrand et al., Rovibrationally averaged magnetizability, rotational g factor, and indirect spin-spin coupling of the hydrogen fluoride molecule, J CHEM PHYS, 110(19), 1999, pp. 9463-9468
Ab initio methods for the calculation of NMR shielding and indirect spin-spin coupling constants
Authors: Helgaker, T Jaszunski, M Ruud, K
Citation: T. Helgaker et al., Ab initio methods for the calculation of NMR shielding and indirect spin-spin coupling constants, CHEM REV, 99(1), 1999, pp. 293-352
Internal and external heavy-atom effects on phosphorescence radiative lifetimes calculated using a mean-field spin-orbit Hamiltonian
Authors: Ruud, K Schimmelpfennig, B Agren, H
Citation: K. Ruud et al., Internal and external heavy-atom effects on phosphorescence radiative lifetimes calculated using a mean-field spin-orbit Hamiltonian, CHEM P LETT, 310(1-2), 1999, pp. 215-221
Risultati: 1-25 | 26-29