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Results: 1-25 | 26-50 | 51-75 | 76-97
Results: 1-25/97
TOWARDS AN ORDER-N DFT METHOD
Authors: GUERRA CF SNIJDERS JG TEVELDE G BAERENDS EJ
Citation: Cf. Guerra et al., TOWARDS AN ORDER-N DFT METHOD, Theoretical Chemistry accounts ( Theoretical Chemistry accounts (Print)), 99(6), 1998, pp. 391-403
ONE-DETERMINANTAL PURE STATE VERSUS ENSEMBLE KOHN-SHAM SOLUTIONS IN THE CASE OF STRONG ELECTRON CORRELATION - CH2 AND C-2
Authors: SCHIPPER PRT GRITSENKO OV BAERENDS EJ
Citation: Prt. Schipper et al., ONE-DETERMINANTAL PURE STATE VERSUS ENSEMBLE KOHN-SHAM SOLUTIONS IN THE CASE OF STRONG ELECTRON CORRELATION - CH2 AND C-2, Theoretical Chemistry accounts ( Theoretical Chemistry accounts (Print)), 99(5), 1998, pp. 329-343
MIGHT BF AND BNR2 BE ALTERNATIVES TO CO - A THEORETICAL QUEST FOR NEWLIGANDS IN ORGANOMETALLIC CHEMISTRY
Authors: BICKELHAUPT FM RADIUS U EHLERS AW HOFFMANN R BAERENDS EJ
Citation: Fm. Bickelhaupt et al., MIGHT BF AND BNR2 BE ALTERNATIVES TO CO - A THEORETICAL QUEST FOR NEWLIGANDS IN ORGANOMETALLIC CHEMISTRY, New journal of chemistry, 22(1), 1998, pp. 1-3
EFFECT OF PAULI REPULSION ON THE MOLECULAR EXCHANGE-CORRELATION KOHN-SHAM POTENTIAL - A COMPARATIVE CALCULATION OF NE-2 AND N-2
Authors: GRITSENKO OV SCHIPPER PRT BAERENDS EJ
Citation: Ov. Gritsenko et al., EFFECT OF PAULI REPULSION ON THE MOLECULAR EXCHANGE-CORRELATION KOHN-SHAM POTENTIAL - A COMPARATIVE CALCULATION OF NE-2 AND N-2, Physical review. A, 57(5), 1998, pp. 3450-3457
DENSITY-FUNCTIONAL-THEORY RESPONSE-PROPERTY CALCULATIONS WITH ACCURATE EXCHANGE-CORRELATION POTENTIALS
Authors: VANGISBERGEN SJA KOOTSTRA F SCHIPPER PRT GRITSENKO OV SNIJDERS JG BAERENDS EJ
Citation: Sja. Vangisbergen et al., DENSITY-FUNCTIONAL-THEORY RESPONSE-PROPERTY CALCULATIONS WITH ACCURATE EXCHANGE-CORRELATION POTENTIALS, Physical review. A, 57(4), 1998, pp. 2556-2571
KOHN-SHAM POTENTIALS AND EXCHANGE AND CORRELATION-ENERGY DENSITIES FROM ONE-ELECTRON AND 2-ELECTRON DENSITY-MATRICES FOR LI-2, N-2, AND F-2
Authors: SCHIPPER PRT GRITSENKO OV BAERENDS EJ
Citation: Prt. Schipper et al., KOHN-SHAM POTENTIALS AND EXCHANGE AND CORRELATION-ENERGY DENSITIES FROM ONE-ELECTRON AND 2-ELECTRON DENSITY-MATRICES FOR LI-2, N-2, AND F-2, Physical review. A, 57(3), 1998, pp. 1729-1742
THE FIRST THEORETICAL AND EXPERIMENTAL PROOF OF POLYTHIOCARBAMATOZINC(II) COMPLEXES, CATALYSTS FOR SULFUR VULCANIZATION
Authors: NIEUWENHUIZEN PJ EHLERS AW HOFSTRAAT JW JANSE SR NIELEN MWF REEDIJK J BAERENDS EJ
Citation: Pj. Nieuwenhuizen et al., THE FIRST THEORETICAL AND EXPERIMENTAL PROOF OF POLYTHIOCARBAMATOZINC(II) COMPLEXES, CATALYSTS FOR SULFUR VULCANIZATION, Chemistry (Weinheim), 4(9), 1998, pp. 1816-1821
ALTERNATIVES TO THE CO-LIGAND - COORDINATION OF THE ISOLOBAL ANALOGS BF, BNH2, BN(CH3)(2), AND BO- IN MONONUCLEAR AND BINUCLEAR FIRST-ROW TRANSITION-METAL COMPLEXES
Authors: EHLERS AW BAERENDS EJ BICKELHAUPT FM RADIUS U
Citation: Aw. Ehlers et al., ALTERNATIVES TO THE CO-LIGAND - COORDINATION OF THE ISOLOBAL ANALOGS BF, BNH2, BN(CH3)(2), AND BO- IN MONONUCLEAR AND BINUCLEAR FIRST-ROW TRANSITION-METAL COMPLEXES, Chemistry, 4(2), 1998, pp. 210-221
PHOSPHINIDENE COMPLEXES M(CO)(5)-PR - A DENSITY-FUNCTIONAL STUDY ON STRUCTURES AND ELECTRONIC STATES
Authors: EHLERS AW LAMMERTSMA K BAERENDS EJ
Citation: Aw. Ehlers et al., PHOSPHINIDENE COMPLEXES M(CO)(5)-PR - A DENSITY-FUNCTIONAL STUDY ON STRUCTURES AND ELECTRONIC STATES, Organometallics, 17(13), 1998, pp. 2738-2742
6-DIMENSIONAL QUANTUM DYNAMICS OF DISSOCIATIVE CHEMISORPTION OF (NU =0,J = 0) H-2 ON CU(100) (VOL 78, PG 3583, 1997)
Authors: KROES GJ BAERENDS EJ MOWREY RC
Citation: Gj. Kroes et al., 6-DIMENSIONAL QUANTUM DYNAMICS OF DISSOCIATIVE CHEMISORPTION OF (NU =0,J = 0) H-2 ON CU(100) (VOL 78, PG 3583, 1997), Physical review letters, 81(21), 1998, pp. 4781-4781
THE INFLUENCE OF MOLECULAR ROTATION ON THE DIRECT SUBSURFACE ABSORPTION OF H-2 ON PD(111)
Authors: OLSEN RA KROES GJ BAERENDS EJ
Citation: Ra. Olsen et al., THE INFLUENCE OF MOLECULAR ROTATION ON THE DIRECT SUBSURFACE ABSORPTION OF H-2 ON PD(111), The Journal of chemical physics, 109(6), 1998, pp. 2450-2459
DISSOCIATIVE ADSORPTION OF H-2 ON CU(100) - FIXED-SITE CALCULATIONS FOR IMPACT AT HOLLOW AND TOP SITES
Authors: MOWREY RC KROES GJ BAERENDS EJ
Citation: Rc. Mowrey et al., DISSOCIATIVE ADSORPTION OF H-2 ON CU(100) - FIXED-SITE CALCULATIONS FOR IMPACT AT HOLLOW AND TOP SITES, The Journal of chemical physics, 108(16), 1998, pp. 6906-6915
STRUCTURAL-PROPERTIES OF M(DMIT)(2)-BASED (M = NI, PD, PT DMIT(2-) EQUALS 2-THIOXO-1,3-DITHIOLE-4,5-DITHIOLATO) MOLECULAR-METALS - INSIGHTSFROM DENSITY-FUNCTIONAL CALCULATIONS
Authors: ROSA A RICCIARDI G BAERENDS EJ
Citation: A. Rosa et al., STRUCTURAL-PROPERTIES OF M(DMIT)(2)-BASED (M = NI, PD, PT DMIT(2-) EQUALS 2-THIOXO-1,3-DITHIOLE-4,5-DITHIOLATO) MOLECULAR-METALS - INSIGHTSFROM DENSITY-FUNCTIONAL CALCULATIONS, Inorganic chemistry, 37(6), 1998, pp. 1368-1379
KOHN-SHAM POTENTIALS CORRESPONDING TO SLATER AND GAUSSIAN-BASIS SET DENSITIES
Authors: SCHIPPER PRT GRITSENKO OV BAERENDS EJ
Citation: Prt. Schipper et al., KOHN-SHAM POTENTIALS CORRESPONDING TO SLATER AND GAUSSIAN-BASIS SET DENSITIES, Theoretical chemistry accounts, 98(1), 1997, pp. 16-24
ELECTRON CORRELATION-EFFECTS ON THE SHAPE OF THE KOHN-SHAM MOLECULAR-ORBITAL
Authors: GRITSENKO OV BAERENDS EJ
Citation: Ov. Gritsenko et Ej. Baerends, ELECTRON CORRELATION-EFFECTS ON THE SHAPE OF THE KOHN-SHAM MOLECULAR-ORBITAL, Theoretical chemistry accounts, 96(1), 1997, pp. 44-50
A QUANTUM-CHEMICAL VIEW OF DENSITY-FUNCTIONAL THEORY
Authors: BAERENDS EJ GRITSENKO OV
Citation: Ej. Baerends et Ov. Gritsenko, A QUANTUM-CHEMICAL VIEW OF DENSITY-FUNCTIONAL THEORY, The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 101(30), 1997, pp. 5383-5403
STRUCTURE AND BONDING OF THE NOBLE GAS-METAL CARBONYL-COMPLEXES M(CO)(5)-NG (M = CR, MO, W AND NG = AR, KR, XE)
Authors: EHLERS AW FRENKING G BAERENDS EJ
Citation: Aw. Ehlers et al., STRUCTURE AND BONDING OF THE NOBLE GAS-METAL CARBONYL-COMPLEXES M(CO)(5)-NG (M = CR, MO, W AND NG = AR, KR, XE), Organometallics, 16(22), 1997, pp. 4896-4902
COORDINATIVE BEHAVIOR OF THE CNCN LIGAND - EXPERIMENTAL AND DENSITY-FUNCTIONAL STUDY OF SPECTROSCOPIC PROPERTIES AND BONDING IN THE CR(CO)(5)CNCN COMPLEX
Authors: AARNTS MP STUFKENS DJ SOLA M BAERENDS EJ
Citation: Mp. Aarnts et al., COORDINATIVE BEHAVIOR OF THE CNCN LIGAND - EXPERIMENTAL AND DENSITY-FUNCTIONAL STUDY OF SPECTROSCOPIC PROPERTIES AND BONDING IN THE CR(CO)(5)CNCN COMPLEX, Organometallics, 16(11), 1997, pp. 2254-2262
SIGMA-PI-ASTERISK ELECTRONIC-TRANSITION OF THE DINUCLEAR AND TRINUCLEAR COMPLEXES RU(E)(E')(CO)(2)(IPR-DAB) - RESONANCE RAMAN, ELECTRONIC ABSORPTION, EMISSION, AND DENSITY-FUNCTIONAL STUDY (E=ME, SNPH3, M(CO)(5), E'=M(CO)(5), M=MN, RE, IPR-DAB=N,N'-DIISOPROPYL-1,4-DIAZA-1,3-BUTADIENE)
Authors: AARNTS MP WILMS MP STUFKENS DJ BAERENDS EJ VLCEK A
Citation: Mp. Aarnts et al., SIGMA-PI-ASTERISK ELECTRONIC-TRANSITION OF THE DINUCLEAR AND TRINUCLEAR COMPLEXES RU(E)(E')(CO)(2)(IPR-DAB) - RESONANCE RAMAN, ELECTRONIC ABSORPTION, EMISSION, AND DENSITY-FUNCTIONAL STUDY (E=ME, SNPH3, M(CO)(5), E'=M(CO)(5), M=MN, RE, IPR-DAB=N,N'-DIISOPROPYL-1,4-DIAZA-1,3-BUTADIENE), Organometallics, 16(10), 1997, pp. 2055-2062
RELATIVISTIC CALCULATIONS ON THE ADSORPTION OF CO ON THE (111)SURFACES OF NI, PD, AND PT WITHIN THE ZEROTH-ORDER REGULAR APPROXIMATION
Authors: PHILIPSEN PHT VANLENTHE E SNIJDERS JG BAERENDS EJ
Citation: Pht. Philipsen et al., RELATIVISTIC CALCULATIONS ON THE ADSORPTION OF CO ON THE (111)SURFACES OF NI, PD, AND PT WITHIN THE ZEROTH-ORDER REGULAR APPROXIMATION, Physical review. B, Condensed matter, 56(20), 1997, pp. 13556-13562
6-DIMENSIONAL QUANTUM DYNAMICS OF DISSOCIATIVE CHEMISORPTION OF (V=0,J=0) H-2 ON CU(100)
Authors: KROES GJ BAERENDS EJ MOWREY RC
Citation: Gj. Kroes et al., 6-DIMENSIONAL QUANTUM DYNAMICS OF DISSOCIATIVE CHEMISORPTION OF (V=0,J=0) H-2 ON CU(100), Physical review letters, 78(18), 1997, pp. 3583-3586
TIME-DEPENDENT DENSITY-FUNCTIONAL RESULTS FOR THE DYNAMIC HYPERPOLARIZABILITY OF C-60
Authors: VANGISBERGEN SJA SNIJDERS JG BAERENDS EJ
Citation: Sja. Vangisbergen et al., TIME-DEPENDENT DENSITY-FUNCTIONAL RESULTS FOR THE DYNAMIC HYPERPOLARIZABILITY OF C-60, Physical review letters, 78(16), 1997, pp. 3097-3100
6-DIMENSIONAL QUANTUM DYNAMICS OF DISSOCIATIVE CHEMISORPTION OF H-2 ON CU(100)
Authors: KROES GJ BAERENDS EJ MOWREY RC
Citation: Gj. Kroes et al., 6-DIMENSIONAL QUANTUM DYNAMICS OF DISSOCIATIVE CHEMISORPTION OF H-2 ON CU(100), The Journal of chemical physics, 107(8), 1997, pp. 3309-3323
THE INFLUENCE OF SURFACE MOTION ON THE DIRECT SUBSURFACE ABSORPTION OF H-2 ON PD(111)
Authors: OLSEN RA KROES GJ LOVVIK OM BAERENDS EJ
Citation: Ra. Olsen et al., THE INFLUENCE OF SURFACE MOTION ON THE DIRECT SUBSURFACE ABSORPTION OF H-2 ON PD(111), The Journal of chemical physics, 107(24), 1997, pp. 10652-10661
EXCHANGE AND CORRELATION-ENERGY IN DENSITY-FUNCTIONAL THEORY - COMPARISON OF ACCURATE DENSITY-FUNCTIONAL THEORY QUANTITIES WITH TRADITIONALHARTREE-FOCK BASED ONES AND GENERALIZED GRADIENT APPROXIMATIONS FOR THE MOLECULES LI-2, N-2, F-2
Authors: GRITSENKO OV SCHIPPER PRT BAERENDS EJ
Citation: Ov. Gritsenko et al., EXCHANGE AND CORRELATION-ENERGY IN DENSITY-FUNCTIONAL THEORY - COMPARISON OF ACCURATE DENSITY-FUNCTIONAL THEORY QUANTITIES WITH TRADITIONALHARTREE-FOCK BASED ONES AND GENERALIZED GRADIENT APPROXIMATIONS FOR THE MOLECULES LI-2, N-2, F-2, The Journal of chemical physics, 107(13), 1997, pp. 5007-5015
Risultati: 1-25 | 26-50 | 51-75 | 76-97