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Results:
1-18
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Results: 18
Authors:
FRANKE R
VANWULLEN C
Citation: R. Franke et C. Vanwullen, FIRST-ORDER RELATIVISTIC CORRECTIONS TO MP2 ENERGY FROM STANDARD GRADIENT CODES - COMPARISON WITH RESULTS FROM DENSITY-FUNCTIONAL THEORY, Journal of computational chemistry, 19(14), 1998, pp. 1596-1603
Authors:
VANWULLEN C
Citation: C. Vanwullen, MOLECULAR DENSITY-FUNCTIONAL CALCULATIONS IN THE REGULAR RELATIVISTICAPPROXIMATION - METHOD, APPLICATION TO COINAGE METAL DIATOMICS, HYDRIDES, FLUORIDES AND CHLORIDES, AND COMPARISON WITH FIRST-ORDER RELATIVISTIC CALCULATIONS, The Journal of chemical physics, 109(2), 1998, pp. 392-399
Authors:
VANWULLEN C
Citation: C. Vanwullen, MOLECULAR-STRUCTURE AND BINDING-ENERGIES OF MONOSUBSTITUTED HEXACARBONYLS OF CHROMIUM, MOLYBDENUM, AND TUNGSTEN - RELATIVISTIC DENSITY-FUNCTIONAL STUDY, Journal of computational chemistry, 18(16), 1997, pp. 1985-1992
Authors:
VANWULLEN C
Citation: C. Vanwullen, A RELATIVISTIC KOHN-SHAM DENSITY-FUNCTIONAL PROCEDURE BY MEANS OF DIRECT PERTURBATION-THEORY .2. APPLICATION TO THE MOLECULAR-STRUCTURE ANDBOND-DISSOCIATION ENERGIES OF TRANSITION-METAL CARBONYLS AND RELATED COMPLEXES, The Journal of chemical physics, 105(13), 1996, pp. 5485-5493
Authors:
VANWULLEN C
KUTZELNIGG W
Citation: C. Vanwullen et W. Kutzelnigg, CALCULATION OF NUCLEAR-MAGNETIC-RESONANCE SHIELDINGS AND MAGNETIC-SUSCEPTIBILITIES USING MULTICONFIGURATION HARTREE-FOCK WAVE-FUNCTIONS ANDLOCAL GAUGE ORIGINS, The Journal of chemical physics, 104(6), 1996, pp. 2330-2340
Authors:
VANWULLEN C
Citation: C. Vanwullen, DENSITY-FUNCTIONAL CALCULATION OF NUCLEAR-MAGNETIC-RESONANCE CHEMICAL-SHIFTS - REPLY, The Journal of chemical physics, 104(3), 1996, pp. 1165-1165
Authors:
VANWULLEN C
Citation: C. Vanwullen, ON THE USE OF COMMON EFFECTIVE CORE POTENTIALS IN DENSITY-FUNCTIONAL CALCULATIONS .1. TEST CALCULATIONS ON TRANSITION-METAL CARBONYLS, International journal of quantum chemistry, 58(2), 1996, pp. 147-152
Authors:
KAUPP M
VANWULLEN C
FRANKE R
SCHMITZ F
KUTZELNIGG W
Citation: M. Kaupp et al., THE STRUCTURE OF XEF6 AND OF COMPOUNDS ISOELECTRONIC WITH IT - A CHALLENGE TO COMPUTATIONAL CHEMISTRY AND TO THE QUALITATIVE THEORY OF THE CHEMICAL-BOND, Journal of the American Chemical Society, 118(47), 1996, pp. 11939-11950
Authors:
FREITAG A
VANWULLEN C
STAEMMLER V
Citation: A. Freitag et al., AN AB-INITIO STUDY OF THE CHEMICAL-BOND AND THE XE-129 NMR CHEMICAL-SHIFTS IN M(-XE COMPOUNDS, M=LI, NA, K, CU, AG()), Chemical physics, 192(3), 1995, pp. 267-280
Authors:
VANWULLEN C
Citation: C. Vanwullen, A RELATIVISTIC KOHN-SHAM DENSITY-FUNCTIONAL PROCEDURE BY MEANS OF DIRECT PERTURBATION-THEORY, The Journal of chemical physics, 103(9), 1995, pp. 3589-3599
Authors:
VANWULLEN C
Citation: C. Vanwullen, DENSITY-FUNCTIONAL CALCULATION OF NUCLEAR-MAGNETIC-RESONANCE CHEMICAL-SHIFTS, The Journal of chemical physics, 102(7), 1995, pp. 2806-2811
Authors:
BUHL M
VANWULLEN C
Citation: M. Buhl et C. Vanwullen, COMPUTATIONAL EVIDENCE FOR A NEW C-84 ISOMER, Chemical physics letters, 247(1-2), 1995, pp. 63-68
Authors:
VANWULLEN C
Citation: C. Vanwullen, A HYBRID METHOD FOR THE EVALUATION OF THE MATRIX-ELEMENTS OF THE COULOMB POTENTIAL, Chemical physics letters, 245(6), 1995, pp. 648-652
Authors:
FLEISCHER U
VANWULLEN C
KUTZELNIGG W
Citation: U. Fleischer et al., IGLO CALCULATIONS OF NMR CHEMICAL-SHIFTS IN SOME SILICON AND PHOSPHORUS-CONTAINING POLYCYCLES, Phosphorus, sulfur and silicon and the related elements, 93(1-4), 1994, pp. 365-366
Authors:
VANWULLEN C
FLEISCHER U
KUTZELNIGG W
Citation: C. Vanwullen et al., COMMENT ON THEORETICAL CALCULATIONS OF THE NUCLEAR MAGNETIC SHIELDINGTENSORS FOR THE ETHYLENIC CARBON-ATOMS IN CYCLOPROPENES, Molecular physics, 81(6), 1994, pp. 1373-1382
Authors:
VANWULLEN C
Citation: C. Vanwullen, AN IMPLEMENTATION OF A KOHN-SHAM DENSITY-FUNCTIONAL PROGRAM USING A GAUSSIAN-TYPE BASIS-SET - APPLICATION TO THE EQUILIBRIUM GEOMETRY OF C-60 AND C-70, Chemical physics letters, 219(1-2), 1994, pp. 8-14
Authors:
VANWULLEN C
Citation: C. Vanwullen, MAGNETIC-PROPERTIES OF THE BH MOLECULE - A CASSCF STUDY, Theoretica Chimica Acta, 87(1-2), 1993, pp. 89-95
Authors:
VANWULLEN C
KUTZELNIGG W
Citation: C. Vanwullen et W. Kutzelnigg, THE MC-IGLO METHOD, Chemical physics letters, 205(6), 1993, pp. 563-571
Risultati:
1-18
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