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Results: 1-23 |
Results: 23
GENERALIZED INTEGRAL-SCREENING FOR EFFICIENT CALCULATIONS OF NONLINEAR-OPTICAL PROPERTIES OF LARGE MOLECULES
Authors: RUUD K JONSSON D NORMAN P AGREN H SAUE T JENSEN HJA DAHLE P HELGAKER T
Citation: K. Ruud et al., GENERALIZED INTEGRAL-SCREENING FOR EFFICIENT CALCULATIONS OF NONLINEAR-OPTICAL PROPERTIES OF LARGE MOLECULES, The Journal of chemical physics, 108(19), 1998, pp. 7973-7979
SPIN-ORBIT CORRECTIONS TO THE INDIRECT NUCLEAR SPIN-SPIN COUPLING-CONSTANTS IN XH(4) (X=C,SI,GE, AND SN)
Authors: KIRPEKAR S JENSEN HJA ODDERSHEDE J
Citation: S. Kirpekar et al., SPIN-ORBIT CORRECTIONS TO THE INDIRECT NUCLEAR SPIN-SPIN COUPLING-CONSTANTS IN XH(4) (X=C,SI,GE, AND SN), Theoretica Chimica Acta, 95(1-2), 1997, pp. 35-47
SCREENING IN RESONANT X-RAY-EMISSION OF MOLECULES
Authors: AGREN H LUO Y GELMUKHANOV F JENSEN HJA
Citation: H. Agren et al., SCREENING IN RESONANT X-RAY-EMISSION OF MOLECULES, Journal of electron spectroscopy and related phenomena, 82(1-2), 1996, pp. 125-134
A NEW IMPLEMENTATION OF THE 2ND-ORDER POLARIZATION PROPAGATOR APPROXIMATION (SOPPA) - THE EXCITATION-SPECTRA OF BENZENE AND NAPHTHALENE
Authors: PACKER MJ DALSKOV EK ENEVOLDSEN T JENSEN HJA ODDERSHEDE J
Citation: Mj. Packer et al., A NEW IMPLEMENTATION OF THE 2ND-ORDER POLARIZATION PROPAGATOR APPROXIMATION (SOPPA) - THE EXCITATION-SPECTRA OF BENZENE AND NAPHTHALENE, The Journal of chemical physics, 105(14), 1996, pp. 5886-5900
RELATIVISTIC 4-COMPONENT MULTICONFIGURATIONAL SELF-CONSISTENT-FIELD THEORY FOR MOLECULES - FORMALISM
Authors: JENSEN HJA DYALL KG SAUE T FAEGRI K
Citation: Hja. Jensen et al., RELATIVISTIC 4-COMPONENT MULTICONFIGURATIONAL SELF-CONSISTENT-FIELD THEORY FOR MOLECULES - FORMALISM, The Journal of chemical physics, 104(11), 1996, pp. 4083-4097
RELATIVISTIC CORRECTIONS TO MOLECULAR DYNAMIC DIPOLE POLARIZABILITIES
Authors: KIRPEKAR S ODDERSHEDE J JENSEN HJA
Citation: S. Kirpekar et al., RELATIVISTIC CORRECTIONS TO MOLECULAR DYNAMIC DIPOLE POLARIZABILITIES, The Journal of chemical physics, 103(8), 1995, pp. 2983-2990
MULTICONFIGURATIONAL SELF-CONSISTENT REACTION FIELD-THEORY FOR NONEQUILIBRIUM SOLVATION
Authors: MIKKELSEN KV CESAR A AGREN H JENSEN HJA
Citation: Kv. Mikkelsen et al., MULTICONFIGURATIONAL SELF-CONSISTENT REACTION FIELD-THEORY FOR NONEQUILIBRIUM SOLVATION, The Journal of chemical physics, 103(20), 1995, pp. 9010-9023
OPERATOR REPRESENTATIONS IN KRAMERS BASES
Authors: AUCAR GA JENSEN HJA ODDERSHEDE J
Citation: Ga. Aucar et al., OPERATOR REPRESENTATIONS IN KRAMERS BASES, Chemical physics letters, 232(1-2), 1995, pp. 47-53
CORRELATED CALCULATIONS OF INDIRECT NUCLEAR-SPIN SPIN COUPLING-CONSTANTS FOR XH4 (X=SI, GE, AND SN)
Authors: KIRPEKAR S JENSEN HJA ODDERSHEDE J
Citation: S. Kirpekar et al., CORRELATED CALCULATIONS OF INDIRECT NUCLEAR-SPIN SPIN COUPLING-CONSTANTS FOR XH4 (X=SI, GE, AND SN), Chemical physics, 188(2-3), 1994, pp. 171-181
CORRELATED CALCULATIONS OF INDIRECT NUCLEAR-SPIN SPIN COUPLING-CONSTANTS FOR XH4 (X=SI, GE, AND SN)
Authors: KIRPEKAR S JENSEN HJA ODDERSHEDE J
Citation: S. Kirpekar et al., CORRELATED CALCULATIONS OF INDIRECT NUCLEAR-SPIN SPIN COUPLING-CONSTANTS FOR XH4 (X=SI, GE, AND SN), Chemical physics, 188(2-3), 1994, pp. 171-181
DIRECT ONE-INDEX TRANSFORMATIONS IN MULTICONFIGURATION RESPONSE CALCULATIONS
Authors: VAHTRAS O AGREN H JENSEN HJA
Citation: O. Vahtras et al., DIRECT ONE-INDEX TRANSFORMATIONS IN MULTICONFIGURATION RESPONSE CALCULATIONS, Journal of computational chemistry, 15(6), 1994, pp. 573-579
MCSCF REACTION-PATH ENERGETICS AND THERMAL RATE-CONSTANTS FOR THE REACTION OF 3NH WITH H-2
Authors: ISCHTWAN J SCHWERDTFEGER P PEYERIMHOFF SD COLLINS MA HELGAKER T JORGENSEN P JENSEN HJA
Citation: J. Ischtwan et al., MCSCF REACTION-PATH ENERGETICS AND THERMAL RATE-CONSTANTS FOR THE REACTION OF 3NH WITH H-2, Theoretica Chimica Acta, 89(2-3), 1994, pp. 157-168
A MULTICONFIGURATION SELF-CONSISTENT REACTION FIELD RESPONSE METHOD
Authors: MIKKELSEN KV JORGENSEN P JENSEN HJA
Citation: Kv. Mikkelsen et al., A MULTICONFIGURATION SELF-CONSISTENT REACTION FIELD RESPONSE METHOD, The Journal of chemical physics, 100(9), 1994, pp. 6597-6607
BASIS-SET CONVERGENCE OF ATOMIC AXIAL TENSORS OBTAINED FROM SELF-CONSISTENT-FIELD CALCULATIONS USING LONDON ATOMIC ORBITALS
Authors: BAK KL JORGENSEN P HELGAKER T RUUD K JENSEN HJA
Citation: Kl. Bak et al., BASIS-SET CONVERGENCE OF ATOMIC AXIAL TENSORS OBTAINED FROM SELF-CONSISTENT-FIELD CALCULATIONS USING LONDON ATOMIC ORBITALS, The Journal of chemical physics, 100(9), 1994, pp. 6620-6627
FREQUENCY-DEPENDENT POLARIZABILITIES OF O-2 AND VAN-DER-WAALS COEFFICIENTS OF DIMERS CONTAINING O-2
Authors: HETTEMA H WORMER PES JORGENSEN P JENSEN HJA HELGAKER T
Citation: H. Hettema et al., FREQUENCY-DEPENDENT POLARIZABILITIES OF O-2 AND VAN-DER-WAALS COEFFICIENTS OF DIMERS CONTAINING O-2, The Journal of chemical physics, 100(2), 1994, pp. 1297-1302
MULTICONFIGURATIONAL SELF-CONSISTENT-FIELD CALCULATIONS OF NUCLEAR SHIELDINGS USING LONDON ATOMIC ORBITALS
Authors: RUUD K HELGAKER T KOBAYASHI R JORGENSEN P BAK KL JENSEN HJA
Citation: K. Ruud et al., MULTICONFIGURATIONAL SELF-CONSISTENT-FIELD CALCULATIONS OF NUCLEAR SHIELDINGS USING LONDON ATOMIC ORBITALS, The Journal of chemical physics, 100(11), 1994, pp. 8178-8185
THE VEGARD-KAPLAN BAND AND THE PHOSPHORESCENT DECAY OF N-2
Authors: OLSEN J MINAEV B VAHTRAS O AGREN H JORGENSEN P JENSEN HJA HELGAKER T
Citation: J. Olsen et al., THE VEGARD-KAPLAN BAND AND THE PHOSPHORESCENT DECAY OF N-2, Chemical physics letters, 231(4-6), 1994, pp. 387-394
MULTICONFIGURATION LINEAR-RESPONSE APPROACHES TO THE CALCULATION OF ABSOLUTE PHOTOIONIZATION CROSS-SECTIONS - HF, H2O, AND NE
Authors: AGREN H CARRAVETTA V JENSEN HJA JORGENSEN P OLSEN J
Citation: H. Agren et al., MULTICONFIGURATION LINEAR-RESPONSE APPROACHES TO THE CALCULATION OF ABSOLUTE PHOTOIONIZATION CROSS-SECTIONS - HF, H2O, AND NE, Physical review. A, 47(5), 1993, pp. 3810-3823
LARGE-SCALE RANDOM PHASE CALCULATIONS FOR DIRECT SELF-CONSISTENT FIELD WAVE-FUNCTIONS
Authors: KOCH H AGREN H JORGENSEN P HELGAKER T JENSEN HJA
Citation: H. Koch et al., LARGE-SCALE RANDOM PHASE CALCULATIONS FOR DIRECT SELF-CONSISTENT FIELD WAVE-FUNCTIONS, Chemical physics, 172(1), 1993, pp. 13-20
RELAXATION AND CORRELATION CONTRIBUTIONS TO MOLECULAR DOUBLE CORE IONIZATION ENERGIES
Authors: AGREN H JENSEN HJA
Citation: H. Agren et Hja. Jensen, RELAXATION AND CORRELATION CONTRIBUTIONS TO MOLECULAR DOUBLE CORE IONIZATION ENERGIES, Chemical physics, 172(1), 1993, pp. 45-57
HARTREE-FOCK LIMIT MAGNETIZABILITIES FROM LONDON ORBITALS
Authors: RUUD K HELGAKER T BAK KL JORGENSEN P JENSEN HJA
Citation: K. Ruud et al., HARTREE-FOCK LIMIT MAGNETIZABILITIES FROM LONDON ORBITALS, The Journal of chemical physics, 99(5), 1993, pp. 3847-3859
GAUGE-ORIGIN INDEPENDENT MULTICONFIGURATIONAL SELF-CONSISTENT-FIELD THEORY FOR VIBRATIONAL CIRCULAR-DICHROISM
Authors: BAK KL JORGENSEN P HELGAKER T RUUD K JENSEN HJA
Citation: Kl. Bak et al., GAUGE-ORIGIN INDEPENDENT MULTICONFIGURATIONAL SELF-CONSISTENT-FIELD THEORY FOR VIBRATIONAL CIRCULAR-DICHROISM, The Journal of chemical physics, 98(11), 1993, pp. 8873-8887
THE NUCLEAR SPIN-SPIN COUPLING IN N2 AND CO
Authors: VAHTRAS O AGREN H JORGENSEN P HELGAKER T JENSEN HJA
Citation: O. Vahtras et al., THE NUCLEAR SPIN-SPIN COUPLING IN N2 AND CO, Chemical physics letters, 209(3), 1993, pp. 201-206
Risultati: 1-23 |