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Results: 1-25 | 26-33
Results: 1-25/33
DENSITY-FUNCTIONAL STUDY OF THE INFRARED VIBRATIONAL-SPECTRA OF C-70
Authors: STRATMANN RE SCUSERIA GE FRISCH MJ
Citation: Re. Stratmann et al., DENSITY-FUNCTIONAL STUDY OF THE INFRARED VIBRATIONAL-SPECTRA OF C-70, Journal of Raman spectroscopy, 29(6), 1998, pp. 483-487
AB-INITIO QUANTUM-CHEMISTRY ON THE GRAY T3E MASSIVELY-PARALLEL SUPERCOMPUTER - II
Authors: SOSA CP OCHTERSKI J CARPENTER J FRISCH MJ
Citation: Cp. Sosa et al., AB-INITIO QUANTUM-CHEMISTRY ON THE GRAY T3E MASSIVELY-PARALLEL SUPERCOMPUTER - II, Journal of computational chemistry, 19(9), 1998, pp. 1053-1063
AN EFFICIENT IMPLEMENTATION OF TIME-DEPENDENT DENSITY-FUNCTIONAL THEORY FOR THE CALCULATION OF EXCITATION-ENERGIES OF LARGE MOLECULES
Authors: STRATMANN RE SCUSERIA GE FRISCH MJ
Citation: Re. Stratmann et al., AN EFFICIENT IMPLEMENTATION OF TIME-DEPENDENT DENSITY-FUNCTIONAL THEORY FOR THE CALCULATION OF EXCITATION-ENERGIES OF LARGE MOLECULES, The Journal of chemical physics, 109(19), 1998, pp. 8218-8224
A TIME-DEPENDENT DENSITY-FUNCTIONAL THEORY STUDY OF THE ELECTRONICALLY EXCITED-STATES OF FORMALDEHYDE, ACETALDEHYDE AND ACETONE
Authors: WIBERG KB STRATMANN RE FRISCH MJ
Citation: Kb. Wiberg et al., A TIME-DEPENDENT DENSITY-FUNCTIONAL THEORY STUDY OF THE ELECTRONICALLY EXCITED-STATES OF FORMALDEHYDE, ACETALDEHYDE AND ACETONE, Chemical physics letters, 297(1-2), 1998, pp. 60-64
AB-INITIO PREDICTION OF VIBRATIONAL ABSORPTION AND CIRCULAR-DICHROISMSPECTRA OF CHIRAL NATURAL-PRODUCTS USING DENSITY-FUNCTIONAL THEORY - ALPHA-PINENE
Authors: DEVLIN FJ STEPHENS PJ CHEESEMAN JR FRISCH MJ
Citation: Fj. Devlin et al., AB-INITIO PREDICTION OF VIBRATIONAL ABSORPTION AND CIRCULAR-DICHROISMSPECTRA OF CHIRAL NATURAL-PRODUCTS USING DENSITY-FUNCTIONAL THEORY - ALPHA-PINENE, The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 101(51), 1997, pp. 9912-9924
AB-INITIO PREDICTION OF VIBRATIONAL ABSORPTION AND CIRCULAR-DICHROISMSPECTRA OF CHIRAL NATURAL-PRODUCTS USING DENSITY-FUNCTIONAL THEORY - CAMPHOR AND FENCHONE
Authors: DEVLIN FJ STEPHENS PJ CHEESEMAN JR FRISCH MJ
Citation: Fj. Devlin et al., AB-INITIO PREDICTION OF VIBRATIONAL ABSORPTION AND CIRCULAR-DICHROISMSPECTRA OF CHIRAL NATURAL-PRODUCTS USING DENSITY-FUNCTIONAL THEORY - CAMPHOR AND FENCHONE, The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 101(35), 1997, pp. 6322-6333
IMPROVING HARMONIC VIBRATIONAL FREQUENCIES CALCULATIONS IN DENSITY-FUNCTIONAL THEORY
Authors: STRATMANN RE BURANT JC SCUSERIA GE FRISCH MJ
Citation: Re. Stratmann et al., IMPROVING HARMONIC VIBRATIONAL FREQUENCIES CALCULATIONS IN DENSITY-FUNCTIONAL THEORY, The Journal of chemical physics, 106(24), 1997, pp. 10175-10183
USING REDUNDANT INTERNAL COORDINATES TO OPTIMIZE EQUILIBRIUM GEOMETRIES AND TRANSITION-STATES
Authors: PENG CY AYALA PY SCHLEGEL HB FRISCH MJ
Citation: Cy. Peng et al., USING REDUNDANT INTERNAL COORDINATES TO OPTIMIZE EQUILIBRIUM GEOMETRIES AND TRANSITION-STATES, Journal of computational chemistry, 17(1), 1996, pp. 49-56
ACHIEVING LINEAR SCALING FOR THE ELECTRONIC QUANTUM COULOMB PROBLEM
Authors: STRAIN MC SCUSERIA GE FRISCH MJ
Citation: Mc. Strain et al., ACHIEVING LINEAR SCALING FOR THE ELECTRONIC QUANTUM COULOMB PROBLEM, Science, 271(5245), 1996, pp. 51-53
AB-INITIO CALCULATION OF ATOMIC AXIAL TENSORS AND VIBRATIONAL-ROTATIONAL STRENGTHS USING DENSITY-FUNCTIONAL THEORY
Authors: STEPHENS PJ ASHVAR CS DEVLIN FJ CHEESEMAN JR FRISCH MJ
Citation: Pj. Stephens et al., AB-INITIO CALCULATION OF ATOMIC AXIAL TENSORS AND VIBRATIONAL-ROTATIONAL STRENGTHS USING DENSITY-FUNCTIONAL THEORY, Molecular physics, 89(2), 1996, pp. 579-594
SOLVENT EFFECTS .5. INFLUENCE OF CAVITY SHAPE, TRUNCATION OF ELECTROSTATICS, AND ELECTRON CORRELATION AB-INITIO REACTION FIELD CALCULATIONS
Authors: FORESMAN JB KEITH TA WIBERG KB SNOONIAN J FRISCH MJ
Citation: Jb. Foresman et al., SOLVENT EFFECTS .5. INFLUENCE OF CAVITY SHAPE, TRUNCATION OF ELECTROSTATICS, AND ELECTRON CORRELATION AB-INITIO REACTION FIELD CALCULATIONS, Journal of physical chemistry, 100(40), 1996, pp. 16098-16104
A LINEAR SCALING METHOD FOR HARTREE-FOCK EXCHANGE CALCULATIONS OF LARGE MOLECULES
Authors: BURANT JC SCUSERIA GE FRISCH MJ
Citation: Jc. Burant et al., A LINEAR SCALING METHOD FOR HARTREE-FOCK EXCHANGE CALCULATIONS OF LARGE MOLECULES, The Journal of chemical physics, 105(19), 1996, pp. 8969-8972
A COMPARISON OF MODELS FOR CALCULATING NUCLEAR-MAGNETIC-RESONANCE SHIELDING TENSORS
Authors: CHEESEMAN JR TRUCKS GW KEITH TA FRISCH MJ
Citation: Jr. Cheeseman et al., A COMPARISON OF MODELS FOR CALCULATING NUCLEAR-MAGNETIC-RESONANCE SHIELDING TENSORS, The Journal of chemical physics, 104(14), 1996, pp. 5497-5509
THE REPUBLIC OF LETTERS, THE CORRESPONDENCE BETWEEN JEFFERSON AND MADISON, 1776-1826 - SMITH,JM
Authors: FRISCH MJ
Citation: Mj. Frisch, THE REPUBLIC OF LETTERS, THE CORRESPONDENCE BETWEEN JEFFERSON AND MADISON, 1776-1826 - SMITH,JM, Interpretation, 23(3), 1996, pp. 487-492
KOHN-SHAM ANALYTIC ENERGY 2ND DERIVATIVES WITH THE GAUSSIAN VERY FASTMULTIPOLE METHOD (GVFMM)
Authors: BURANT JC STRAIN MC SCUSERIA GE FRISCH MJ
Citation: Jc. Burant et al., KOHN-SHAM ANALYTIC ENERGY 2ND DERIVATIVES WITH THE GAUSSIAN VERY FASTMULTIPOLE METHOD (GVFMM), Chemical physics letters, 258(1-2), 1996, pp. 45-52
ACHIEVING LINEAR SCALING IN EXCHANGE-CORRELATION DENSITY-FUNCTIONAL QUADRATURES
Authors: STRATMANN RE SCUSERIA GE FRISCH MJ
Citation: Re. Stratmann et al., ACHIEVING LINEAR SCALING IN EXCHANGE-CORRELATION DENSITY-FUNCTIONAL QUADRATURES, Chemical physics letters, 257(3-4), 1996, pp. 213-223
AB-INITIO CALCULATION OF ATOMIC AXIAL TENSORS AND VIBRATIONAL-ROTATIONAL STRENGTHS USING DENSITY-FUNCTIONAL THEORY
Authors: CHEESEMAN JR FRISCH MJ DEVLIN FJ STEPHENS PJ
Citation: Jr. Cheeseman et al., AB-INITIO CALCULATION OF ATOMIC AXIAL TENSORS AND VIBRATIONAL-ROTATIONAL STRENGTHS USING DENSITY-FUNCTIONAL THEORY, Chemical physics letters, 252(3-4), 1996, pp. 211-220
A DIRECT DERIVATIVE MC-SCF PROCEDURE
Authors: YAMAMOTO N VREVEN T ROBB MA FRISCH MJ SCHLEGEL HB
Citation: N. Yamamoto et al., A DIRECT DERIVATIVE MC-SCF PROCEDURE, Chemical physics letters, 250(3-4), 1996, pp. 373-378
ANALYTIC ENERGY GRADIENTS FOR THE GAUSSIAN VERY FAST MULTIPOLE METHOD(GVFMM)
Authors: BURANT JC STRAIN MC SCUSERIA GE FRISCH MJ
Citation: Jc. Burant et al., ANALYTIC ENERGY GRADIENTS FOR THE GAUSSIAN VERY FAST MULTIPOLE METHOD(GVFMM), Chemical physics letters, 248(1-2), 1996, pp. 43-49
PREDICTION OF VIBRATIONAL CIRCULAR-DICHROISM SPECTRA USING DENSITY-FUNCTIONAL THEORY - CAMPHOR AND FENCHONE
Authors: DEVLIN FJ STEPHENS PJ CHEESEMAN JR FRISCH MJ
Citation: Fj. Devlin et al., PREDICTION OF VIBRATIONAL CIRCULAR-DICHROISM SPECTRA USING DENSITY-FUNCTIONAL THEORY - CAMPHOR AND FENCHONE, Journal of the American Chemical Society, 118(26), 1996, pp. 6327-6328
AB-INITIO CALCULATION OF MOLAR VOLUMES - COMPARISON WITH EXPERIMENT AND USE IN SOLVATION MODELS
Authors: WONG MW WIBERG KB FRISCH MJ
Citation: Mw. Wong et al., AB-INITIO CALCULATION OF MOLAR VOLUMES - COMPARISON WITH EXPERIMENT AND USE IN SOLVATION MODELS, Journal of computational chemistry, 16(3), 1995, pp. 385-394
AB-INITIO CALCULATION OF VIBRATIONAL ABSORPTION AND CIRCULAR-DICHROISM SPECTRA USING DENSITY-FUNCTIONAL FORCE-FIELDS - A COMPARISON OF LOCAL, NONLOCAL, AND HYBRID DENSITY FUNCTIONALS
Authors: DEVLIN FJ FINLEY JW STEPHENS PJ FRISCH MJ
Citation: Fj. Devlin et al., AB-INITIO CALCULATION OF VIBRATIONAL ABSORPTION AND CIRCULAR-DICHROISM SPECTRA USING DENSITY-FUNCTIONAL FORCE-FIELDS - A COMPARISON OF LOCAL, NONLOCAL, AND HYBRID DENSITY FUNCTIONALS, Journal of physical chemistry, 99(46), 1995, pp. 16883-16902
AB-INITIO CALCULATION OF VIBRATIONAL CIRCULAR-DICHROISM SPECTRA USINGGAUGE-INVARIANT ATOMIC ORBITALS
Authors: BAK KL DEVLIN FJ ASHVAR CS TAYLOR PR FRISCH MJ STEPHENS PJ
Citation: Kl. Bak et al., AB-INITIO CALCULATION OF VIBRATIONAL CIRCULAR-DICHROISM SPECTRA USINGGAUGE-INVARIANT ATOMIC ORBITALS, Journal of physical chemistry, 99(41), 1995, pp. 14918-14922
SOLVENT EFFECTS ON 1,2-DIHALOETHANE GAUCHE TRANS RATIOS/
Authors: WIBERG KB KEITH TA FRISCH MJ MURCKO M
Citation: Kb. Wiberg et al., SOLVENT EFFECTS ON 1,2-DIHALOETHANE GAUCHE TRANS RATIOS/, Journal of physical chemistry, 99(22), 1995, pp. 9072-9079
TRANSFORMATION BETWEEN CARTESIAN AND PURE SPHERICAL HARMONIC GAUSSIANS
Authors: SCHLEGEL HB FRISCH MJ
Citation: Hb. Schlegel et Mj. Frisch, TRANSFORMATION BETWEEN CARTESIAN AND PURE SPHERICAL HARMONIC GAUSSIANS, International journal of quantum chemistry, 54(2), 1995, pp. 83-87
Risultati: 1-25 | 26-33