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Results: 1-25 | 26-50
Results: 1-25/50
COMBINED CROSSED MOLECULAR-BEAMS AND AB-INITIO INVESTIGATION OF THE FORMATION OF CARBON-BEARING MOLECULES IN THE INTERSTELLAR-MEDIUM VIA NEUTRAL-NEUTRAL REACTIONS
Authors: KAISER RI OCHSENFELD C STRANGES D HEADGORDON M LEE YT
Citation: Ri. Kaiser et al., COMBINED CROSSED MOLECULAR-BEAMS AND AB-INITIO INVESTIGATION OF THE FORMATION OF CARBON-BEARING MOLECULES IN THE INTERSTELLAR-MEDIUM VIA NEUTRAL-NEUTRAL REACTIONS, Faraday discussions, (109), 1998, pp. 183-204
LOCALITY AND SPARSITY OF AB-INITIO ONE-PARTICLE DENSITY-MATRICES AND LOCALIZED ORBITALS
Authors: MASLEN PE OCHSENFELD C WHITE CA LEE MS HEADGORDON M
Citation: Pe. Maslen et al., LOCALITY AND SPARSITY OF AB-INITIO ONE-PARTICLE DENSITY-MATRICES AND LOCALIZED ORBITALS, The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 102(12), 1998, pp. 2215-2222
THE FORMATION OF HCS AND HCSH MOLECULES AND THEIR ROLE IN THE COLLISION OF COMET SHOEMAKER-LEVY-9 WITH JUPITER
Authors: KAISER RI OCHSENFELD C HEADGORDON M LEE YT
Citation: Ri. Kaiser et al., THE FORMATION OF HCS AND HCSH MOLECULES AND THEIR ROLE IN THE COLLISION OF COMET SHOEMAKER-LEVY-9 WITH JUPITER, Science, 279(5354), 1998, pp. 1181-1184
ELECTRON-HOLE PAIR CONTRIBUTIONS TO SCATTERING, STICKING, AND SURFACE-DIFFUSION - CO ON CU(100)
Authors: KINDT JT TULLY JC HEADGORDON M GOMEZ MA
Citation: Jt. Kindt et al., ELECTRON-HOLE PAIR CONTRIBUTIONS TO SCATTERING, STICKING, AND SURFACE-DIFFUSION - CO ON CU(100), The Journal of chemical physics, 109(9), 1998, pp. 3629-3636
LINEAR AND SUBLINEAR SCALING FORMATION OF HARTREE-FOCK-TYPE EXCHANGE MATRICES
Authors: OCHSENFELD C WHITE CA HEADGORDON M
Citation: C. Ochsenfeld et al., LINEAR AND SUBLINEAR SCALING FORMATION OF HARTREE-FOCK-TYPE EXCHANGE MATRICES, The Journal of chemical physics, 109(5), 1998, pp. 1663-1669
A MULTIPOLE ACCEPTABILITY CRITERION FOR ELECTRONIC-STRUCTURE THEORY
Authors: SCHWEGLER E CHALLACOMBE M HEADGORDON M
Citation: E. Schwegler et al., A MULTIPOLE ACCEPTABILITY CRITERION FOR ELECTRONIC-STRUCTURE THEORY, The Journal of chemical physics, 109(20), 1998, pp. 8764-8769
NONITERATIVE LOCAL 2ND-ORDER MOLLER-PLESSET THEORY - CONVERGENCE WITHLOCAL CORRELATION SPACE
Authors: MASLEN PE HEADGORDON M
Citation: Pe. Maslen et M. Headgordon, NONITERATIVE LOCAL 2ND-ORDER MOLLER-PLESSET THEORY - CONVERGENCE WITHLOCAL CORRELATION SPACE, The Journal of chemical physics, 109(17), 1998, pp. 7093-7099
SHIFTED-CONTOUR AUXILIARY FIELD MONTE-CARLO FOR AB-INITIO ELECTRONIC-STRUCTURE - STRADDLING THE SIGN PROBLEM
Authors: BAER R HEADGORDON M NEUHAUSER D
Citation: R. Baer et al., SHIFTED-CONTOUR AUXILIARY FIELD MONTE-CARLO FOR AB-INITIO ELECTRONIC-STRUCTURE - STRADDLING THE SIGN PROBLEM, The Journal of chemical physics, 109(15), 1998, pp. 6219-6226
ENERGIES AND ANALYTIC GRADIENTS FOR A COUPLED-CLUSTER DOUBLES MODEL USING VARIATIONAL BRUECKNER ORBITALS - APPLICATION TO SYMMETRY-BREAKINGIN O-4(+)
Authors: SHERRILL CD KRYLOV AI BYRD EFC HEADGORDON M
Citation: Cd. Sherrill et al., ENERGIES AND ANALYTIC GRADIENTS FOR A COUPLED-CLUSTER DOUBLES MODEL USING VARIATIONAL BRUECKNER ORBITALS - APPLICATION TO SYMMETRY-BREAKINGIN O-4(+), The Journal of chemical physics, 109(11), 1998, pp. 4171-4181
FOURIER-TRANSFORM MILLIMETER-WAVE SPECTROSCOPY OF THE HCS RADICAL IN THE (2)A' GROUND ELECTRONIC-STATE
Authors: HABARA H YAMAMOTO S OCHSENFELD C HEADGORDON M KAISER RI YUAN YT
Citation: H. Habara et al., FOURIER-TRANSFORM MILLIMETER-WAVE SPECTROSCOPY OF THE HCS RADICAL IN THE (2)A' GROUND ELECTRONIC-STATE, The Journal of chemical physics, 108(21), 1998, pp. 8859-8863
A TENSOR FORMULATION OF MANY-ELECTRON THEORY IN A NONORTHOGONAL SINGLE-PARTICLE BASIS
Authors: HEADGORDON M MASLEN PE WHITE CA
Citation: M. Headgordon et al., A TENSOR FORMULATION OF MANY-ELECTRON THEORY IN A NONORTHOGONAL SINGLE-PARTICLE BASIS, The Journal of chemical physics, 108(2), 1998, pp. 616-625
NONITERATIVE LOCAL 2ND-ORDER MOLLER-PLESSET THEORY
Authors: MASLEN PE HEADGORDON M
Citation: Pe. Maslen et M. Headgordon, NONITERATIVE LOCAL 2ND-ORDER MOLLER-PLESSET THEORY, Chemical physics letters, 283(1-2), 1998, pp. 102-108
SPARSITY OF THE DENSITY-MATRIX IN KOHN-SHAM DENSITY-FUNCTIONAL THEORYAND AN ASSESSMENT OF LINEAR SYSTEM-SIZE SCALING METHODS
Authors: BAER R HEADGORDON M
Citation: R. Baer et M. Headgordon, SPARSITY OF THE DENSITY-MATRIX IN KOHN-SHAM DENSITY-FUNCTIONAL THEORYAND AN ASSESSMENT OF LINEAR SYSTEM-SIZE SCALING METHODS, Physical review letters, 79(20), 1997, pp. 3962-3965
CHEBYSHEV EXPANSION METHODS FOR ELECTRONIC-STRUCTURE CALCULATIONS ON LARGE MOLECULAR-SYSTEMS
Authors: BAER R HEADGORDON M
Citation: R. Baer et M. Headgordon, CHEBYSHEV EXPANSION METHODS FOR ELECTRONIC-STRUCTURE CALCULATIONS ON LARGE MOLECULAR-SYSTEMS, The Journal of chemical physics, 107(23), 1997, pp. 10003-10013
PERIODIC BOUNDARY-CONDITIONS AND THE FAST MULTIPOLE METHOD
Authors: CHALLACOMBE M WHITE C HEADGORDON M
Citation: M. Challacombe et al., PERIODIC BOUNDARY-CONDITIONS AND THE FAST MULTIPOLE METHOD, The Journal of chemical physics, 107(23), 1997, pp. 10131-10140
POLARIZED ATOMIC ORBITALS FOR SELF-CONSISTENT-FIELD ELECTRONIC-STRUCTURE CALCULATIONS
Authors: LEE MS HEADGORDON M
Citation: Ms. Lee et M. Headgordon, POLARIZED ATOMIC ORBITALS FOR SELF-CONSISTENT-FIELD ELECTRONIC-STRUCTURE CALCULATIONS, The Journal of chemical physics, 107(21), 1997, pp. 9085-9095
CROSSED-BEAM REACTION OF CARBON-ATOMS WITH HYDROCARBON MOLECULES .3. CHEMICAL-DYNAMICS OF PROPYNYLIDYNE (L-C3H X(2)II(J)) AND CYCLOPROPYNYLIDYNE (C-C3H, X(2)B(2)) FORMATION FROM REACTION OF C(P-3(J)) WITH ACETYLENE, C2H2(X(1)SIGMA(-SIGMA+G)()(G))1)
Authors: KAISER RI OCHSENFELD C HEADGORDON M LEE YT SUITS AG
Citation: Ri. Kaiser et al., CROSSED-BEAM REACTION OF CARBON-ATOMS WITH HYDROCARBON MOLECULES .3. CHEMICAL-DYNAMICS OF PROPYNYLIDYNE (L-C3H X(2)II(J)) AND CYCLOPROPYNYLIDYNE (C-C3H, X(2)B(2)) FORMATION FROM REACTION OF C(P-3(J)) WITH ACETYLENE, C2H2(X(1)SIGMA(-SIGMA+G)()(G))1), The Journal of chemical physics, 106(5), 1997, pp. 1729-1741
LINEAR SCALING COMPUTATION OF THE FOCK MATRIX .2. RIGOROUS BOUNDS ON EXCHANGE INTEGRALS AND INCREMENTAL FOCK BUILD
Authors: SCHWEGLER E CHALLACOMBE M HEADGORDON M
Citation: E. Schwegler et al., LINEAR SCALING COMPUTATION OF THE FOCK MATRIX .2. RIGOROUS BOUNDS ON EXCHANGE INTEGRALS AND INCREMENTAL FOCK BUILD, The Journal of chemical physics, 106(23), 1997, pp. 9708-9717
A COUPLED-CLUSTER AB-INITIO STUDY OF TRIPLET C3H2 AND THE NEUTRAL-NEUTRAL REACTION TO INTERSTELLAR C3H
Authors: OCHSENFELD C KAISER RI LEE YT SUITS AG HEADGORDON M
Citation: C. Ochsenfeld et al., A COUPLED-CLUSTER AB-INITIO STUDY OF TRIPLET C3H2 AND THE NEUTRAL-NEUTRAL REACTION TO INTERSTELLAR C3H, The Journal of chemical physics, 106(10), 1997, pp. 4141-4151
A DIAGNOSTIC FOR THE APPLICABILITY OF THE CIS AND CIS(D) EXCITATION-ENERGY METHODS
Authors: OUMI M MAURICE D LEE TJ HEADGORDON M
Citation: M. Oumi et al., A DIAGNOSTIC FOR THE APPLICABILITY OF THE CIS AND CIS(D) EXCITATION-ENERGY METHODS, Chemical physics letters, 279(3-4), 1997, pp. 151-157
THE TENSOR PROPERTIES OF ENERGY GRADIENTS WITHIN A NONORTHOGONAL BASIS
Authors: WHITE CA MASLEN P LEE MS HEADGORDON M
Citation: Ca. White et al., THE TENSOR PROPERTIES OF ENERGY GRADIENTS WITHIN A NONORTHOGONAL BASIS, Chemical physics letters, 276(1-2), 1997, pp. 133-138
A REFORMULATION OF THE COUPLED PERTURBED SELF-CONSISTENT-FIELD EQUATIONS ENTIRELY WITHIN A LOCAL ATOMIC ORBITAL DENSITY MATRIX-BASED SCHEME
Authors: OCHSENFELD C HEADGORDON M
Citation: C. Ochsenfeld et M. Headgordon, A REFORMULATION OF THE COUPLED PERTURBED SELF-CONSISTENT-FIELD EQUATIONS ENTIRELY WITHIN A LOCAL ATOMIC ORBITAL DENSITY MATRIX-BASED SCHEME, Chemical physics letters, 270(5-6), 1997, pp. 399-405
SIMULATIONS OF THE FEMTOSECOND LASER-INDUCED DESORPTION OF CO FROM CU(100) AT 0.5 ML COVERAGE
Authors: SPRINGER C HEADGORDON M
Citation: C. Springer et M. Headgordon, SIMULATIONS OF THE FEMTOSECOND LASER-INDUCED DESORPTION OF CO FROM CU(100) AT 0.5 ML COVERAGE, Chemical physics, 205(1-2), 1996, pp. 73-89
A COMBINED EXPERIMENTAL AND THEORETICAL-STUDY ON THE FORMATION OF INTERSTELLAR C3H ISOMERS
Authors: KAISER RI OCHSENFELD C HEADGORDON M LEE YT SUITS AG
Citation: Ri. Kaiser et al., A COMBINED EXPERIMENTAL AND THEORETICAL-STUDY ON THE FORMATION OF INTERSTELLAR C3H ISOMERS, Science, 274(5292), 1996, pp. 1508-1511
QUANTUM-CHEMISTRY AND MOLECULAR PROCESSES
Authors: HEADGORDON M
Citation: M. Headgordon, QUANTUM-CHEMISTRY AND MOLECULAR PROCESSES, Journal of physical chemistry, 100(31), 1996, pp. 13213-13225
Risultati: 1-25 | 26-50