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Results: 1-25 | 26-50 | 51-52
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WHY ARE BUCKYONIONS ROUND
Authors: BATES KR SCUSERIA GE
Citation: Kr. Bates et Ge. Scuseria, WHY ARE BUCKYONIONS ROUND, Theoretical chemistry accounts, 99(1), 1998, pp. 29-33
NOBLE-GAS ENDOHEDRAL COMPLEXES OF C-60 BUCKMINSTERFULLERENE (VOL 101,PG 7143, 1997)
Authors: DARZYNKIEWICZ RB SCUSERIA GE
Citation: Rb. Darzynkiewicz et Ge. Scuseria, NOBLE-GAS ENDOHEDRAL COMPLEXES OF C-60 BUCKMINSTERFULLERENE (VOL 101,PG 7143, 1997), The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 102(19), 1998, pp. 3458-3458
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
COMPARISON OF CONJUGATE-GRADIENT DENSITY-MATRIX SEARCH AND CHEBYSHEV EXPANSION METHODS FOR AVOIDING DIAGONALIZATION IN LARGE-SCALE ELECTRONIC-STRUCTURE CALCULATIONS
Authors: BATES KR DANIELS AD SCUSERIA GE
Citation: Kr. Bates et al., COMPARISON OF CONJUGATE-GRADIENT DENSITY-MATRIX SEARCH AND CHEBYSHEV EXPANSION METHODS FOR AVOIDING DIAGONALIZATION IN LARGE-SCALE ELECTRONIC-STRUCTURE CALCULATIONS, The Journal of chemical physics, 109(9), 1998, pp. 3308-3312
A NEVER FORM FOR THE EXCHANGE-CORRELATION ENERGY FUNCTIONAL
Authors: VANVOORHIS T SCUSERIA GE
Citation: T. Vanvoorhis et Ge. Scuseria, A NEVER FORM FOR THE EXCHANGE-CORRELATION ENERGY FUNCTIONAL, The Journal of chemical physics, 109(2), 1998, pp. 400-410
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
C-2 FRAGMENTATION ENERGY OF C-60 REVISITED - THEORY DISAGREES WITH MOST EXPERIMENTS
Authors: BOESE AD SCUSERIA GE
Citation: Ad. Boese et Ge. Scuseria, C-2 FRAGMENTATION ENERGY OF C-60 REVISITED - THEORY DISAGREES WITH MOST EXPERIMENTS, Chemical physics letters, 294(1-3), 1998, pp. 233-236
A FAST MULTIPOLE ALGORITHM FOR THE EFFICIENT TREATMENT OF THE COULOMBPROBLEM IN ELECTRONIC-STRUCTURE CALCULATIONS OF PERIODIC-SYSTEMS WITHGAUSSIAN-ORBITALS
Authors: KUDIN KN SCUSERIA GE
Citation: Kn. Kudin et Ge. Scuseria, A FAST MULTIPOLE ALGORITHM FOR THE EFFICIENT TREATMENT OF THE COULOMBPROBLEM IN ELECTRONIC-STRUCTURE CALCULATIONS OF PERIODIC-SYSTEMS WITHGAUSSIAN-ORBITALS, Chemical physics letters, 289(5-6), 1998, pp. 611-616
A FAST MULTIPOLE METHOD FOR PERIODIC-SYSTEMS WITH ARBITRARY UNIT-CELLGEOMETRIES
Authors: KUDIN KN SCUSERIA GE
Citation: Kn. Kudin et Ge. Scuseria, A FAST MULTIPOLE METHOD FOR PERIODIC-SYSTEMS WITH ARBITRARY UNIT-CELLGEOMETRIES, Chemical physics letters, 283(1-2), 1998, pp. 61-68
NOBLE-GAS ENDOHEDRAL COMPLEXES OF C-60 BUCKMINSTERFULLERENE
Authors: DARZYNKIEWICZ RB SCUSERIA GE
Citation: Rb. Darzynkiewicz et Ge. Scuseria, NOBLE-GAS ENDOHEDRAL COMPLEXES OF C-60 BUCKMINSTERFULLERENE, The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 101(38), 1997, pp. 7141-7144
ENERGETIC ANALYSIS OF PENTAGON ROAD INTERMEDIATES OF C-60-BUCKMINSTERFULLERENE FORMATION
Authors: BATES KR SCUSERIA GE
Citation: Kr. Bates et Ge. Scuseria, ENERGETIC ANALYSIS OF PENTAGON ROAD INTERMEDIATES OF C-60-BUCKMINSTERFULLERENE FORMATION, The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 101(16), 1997, pp. 3038-3041
EXCHANGE ENERGY FUNCTIONALS BASED ON THE DENSITY-MATRIX EXPANSION OF THE HARTREE-FOCK EXCHANGE TERM
Authors: VANVOORHIS T SCUSERIA GE
Citation: T. Vanvoorhis et Ge. Scuseria, EXCHANGE ENERGY FUNCTIONALS BASED ON THE DENSITY-MATRIX EXPANSION OF THE HARTREE-FOCK EXCHANGE TERM, Molecular physics, 92(3), 1997, pp. 601-608
SEMIEMPIRICAL METHODS WITH CONJUGATE-GRADIENT DENSITY-MATRIX SEARCH TO REPLACE DIAGONALIZATION FOR MOLECULAR-SYSTEMS CONTAINING THOUSANDS OF ATOMS
Authors: DANIELS AD MILLAM JM SCUSERIA GE
Citation: Ad. Daniels et al., SEMIEMPIRICAL METHODS WITH CONJUGATE-GRADIENT DENSITY-MATRIX SEARCH TO REPLACE DIAGONALIZATION FOR MOLECULAR-SYSTEMS CONTAINING THOUSANDS OF ATOMS, The Journal of chemical physics, 107(2), 1997, pp. 425-431
AN AB-INITIO STUDY OF CRC - A COMPARISON OF DIFFERENT LEVELS OF THEORY INCLUDING DENSITY-FUNCTIONAL METHODS
Authors: MACLAGAN RGAR SCUSERIA GE
Citation: Rgar. Maclagan et Ge. Scuseria, AN AB-INITIO STUDY OF CRC - A COMPARISON OF DIFFERENT LEVELS OF THEORY INCLUDING DENSITY-FUNCTIONAL METHODS, The Journal of chemical physics, 106(4), 1997, pp. 1491-1494
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
LINEAR SCALING CONJUGATE-GRADIENT DENSITY-MATRIX SEARCH AS AN ALTERNATIVE TO DIAGONALIZATION FOR FIRST PRINCIPLES ELECTRONIC-STRUCTURE CALCULATIONS
Authors: MILLAM JM SCUSERIA GE
Citation: Jm. Millam et Ge. Scuseria, LINEAR SCALING CONJUGATE-GRADIENT DENSITY-MATRIX SEARCH AS AN ALTERNATIVE TO DIAGONALIZATION FOR FIRST PRINCIPLES ELECTRONIC-STRUCTURE CALCULATIONS, The Journal of chemical physics, 106(13), 1997, pp. 5569-5577
C-240 - THE MOST CHEMICALLY INERT FULLERENE
Authors: HADDON RC SCUSERIA GE SMALLEY RE
Citation: Rc. Haddon et al., C-240 - THE MOST CHEMICALLY INERT FULLERENE, Chemical physics letters, 272(1-2), 1997, pp. 38-42
CRYSTALLINE ROPES OF METALLIC CARBON NANOTUBES
Authors: THESS A LEE R NIKOLAEV P DAI HJ PETIT P ROBERT J XU CH LEE YH KIM SG RINZLER AG COLBERT DT SCUSERIA GE TOMANEK D FISCHER JE SMALLEY RE
Citation: A. Thess et al., CRYSTALLINE ROPES OF METALLIC CARBON NANOTUBES, Science, 273(5274), 1996, pp. 483-487
AB-INITIO CALCULATIONS OF FULLERENES
Authors: SCUSERIA GE
Citation: Ge. Scuseria, AB-INITIO CALCULATIONS OF FULLERENES, Science, 271(5251), 1996, pp. 942-945
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
THE USE OF DENSITY-MATRIX EXPANSIONS FOR CALCULATING MOLECULAR-EXCHANGE ENERGIES
Authors: KOEHL RM ODOM GK SCUSERIA GE
Citation: Rm. Koehl et al., THE USE OF DENSITY-MATRIX EXPANSIONS FOR CALCULATING MOLECULAR-EXCHANGE ENERGIES, Molecular physics, 87(4), 1996, pp. 835-843
A CYCLOADDITION MODEL FOR FULLERENE FORMATION
Authors: STROUT DL SCUSERIA GE
Citation: Dl. Strout et Ge. Scuseria, A CYCLOADDITION MODEL FOR FULLERENE FORMATION, Journal of physical chemistry, 100(16), 1996, pp. 6492-6498
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
AN AB-INITIO STUDY OF TIC - A COMPARISON OF DIFFERENT LEVELS OF THEORY INCLUDING DENSITY-FUNCTIONAL METHODS
Authors: HACK MD MACLAGAN RGAR SCUSERIA GE GORDON MS
Citation: Md. Hack et al., AN AB-INITIO STUDY OF TIC - A COMPARISON OF DIFFERENT LEVELS OF THEORY INCLUDING DENSITY-FUNCTIONAL METHODS, The Journal of chemical physics, 104(17), 1996, pp. 6628-6630
AN O(N) TIGHT-BINDING STUDY OF CARBON CLUSTERS UP TO C-8640 - THE GEOMETRICAL SHAPE OF THE GIANT ICOSAHEDRAL FULLERENES
Authors: XU CH SCUSERIA GE
Citation: Ch. Xu et Ge. Scuseria, AN O(N) TIGHT-BINDING STUDY OF CARBON CLUSTERS UP TO C-8640 - THE GEOMETRICAL SHAPE OF THE GIANT ICOSAHEDRAL FULLERENES, Chemical physics letters, 262(3-4), 1996, pp. 219-226
Risultati: 1-25 | 26-50 | 51-52