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Natriumpentaphosphacyclopentadienid NaP5 und das Pentaphosphacyclopentadienid-Ion P5○-: Theoretische Studien zu Molekülstruktur, IR- and Raman-Spektren = Sodium pentaphosphacyclopentadienide NaP5 and the pentaphosphacyclopentadienide-ion P5+: theorical study of molecular structure, IR and Raman spectraHAMILTON, T. P; SCHAEFER, H. F.Angewandte Chemie. 1989, Vol 101, Num 4, pp 500-501, issn 0044-8249, 2 p.Article

Hydrogen and halogen bonds are ruled by the same mechanismsGRABOWSKI, Sławomir J.PCCP. Physical chemistry chemical physics (Print). 2013, Vol 15, Num 19, pp 7249-7259, issn 1463-9076, 11 p.Article

Computing vibrational spectra from ab initio molecular dynamicsTHOMAS, Martin; BREHM, Martin; FLIGG, Reinhold et al.PCCP. Physical chemistry chemical physics (Print). 2013, Vol 15, Num 18, pp 6608-6622, issn 1463-9076, 15 p.Article

Theoretical study on the dynamic properties and state-selected rate constants of the reaction CH(4Σ-) + H2→CH2 (3B1) + HRUOZHUANG LIU; SIYU MA; ZONGHE LI et al.Chemical physics letters. 1994, Vol 219, Num 1-2, pp 143-150, issn 0009-2614Article

The semi-Ab initio (SA) approach to chemistryDEWAR, M. J. S.Organic mass spectrometry. 1993, Vol 28, Num 4, pp 305-310, issn 0030-493XArticle

Equilibrium coverage fluctuations: A new approach to quantify reversible adsorption of proteinsLÜTHGENS, Eike; JANSHOFF, Andreas.ChemPhysChem (Print). 2005, Vol 6, Num 3, pp 444-448, issn 1439-4235, 5 p.Article

Effects of Ag and Ni additives on Zn diffusion in steel hot-dip galvanizing: An ab initio molecular dynamics simulationWEIHUA ZHU; PING WU; HONG MEI JIN et al.Chemistry of materials. 2004, Vol 16, Num 26, pp 5567-5573, issn 0897-4756, 7 p.Article

Selective hydrogen bonding as a mechanism for differentiation of sulfate and phosphate at biomolecular receptor sitesTHATCHER, G. R. J; CAMERON, D. R; NAGELKERKE, R et al.Journal of the Chemical Society. Chemical communications. 1992, Num 4, pp 386-388, issn 0022-4936Article

Ab initio study on the excitation energies of the protonated Schiff base of 11-cis-retinalPING DU; DAVIDSON, E. R.Journal of physical chemistry (1952). 1990, Vol 94, Num 18, pp 7013-7020, issn 0022-3654Article

Force fields for silicas and aluminophosphates based on ab initio calculationsVAN BEEST, B. W. H; KRAMER, G. J; VAN SANTEN, R. A et al.Physical review letters. 1990, Vol 64, Num 16, pp 1955-1958, issn 0031-9007Article

Disilyne (Si2H2) revisitedCOLEGROVE, B. T; SCHAEFER, H. F.Journal of physical chemistry (1952). 1990, Vol 94, Num 14, pp 5593-5602, issn 0022-3654Conference Paper

Comparison of an intramolecular Michael-type addition with its intermolecular counterpart : an ab initio theoretical studyBAYLY, C. I; GREIN, F.Canadian journal of chemistry (Print). 1989, Vol 67, Num 12, pp 2173-2177, issn 0008-4042, 5 p.Article

Nonclassical origin of the rocksalt-cesium chloride structural transitionCHELIKOWSKY, J. R.Physical review letters. 1987, Vol 58, Num 7, pp 714-716, issn 0031-9007Article

A program system for ab initio MO calculations on vector and parallel processing machines. III: Integral reordering and four-index transformationWIEST, R; DEMUYNCK, J; BENARD, M et al.Computer physics communications. 1991, Vol 62, Num 1, pp 107-124, issn 0010-4655, 18 p.Article

Assessing molecular similarity from results of ab initio electronic structure calculationsCIOSLOWSKI, J; FLEISCHMANN, E. D.Journal of the American Chemical Society. 1991, Vol 113, Num 1, pp 64-67, issn 0002-7863Article

Photoisomerization of rhodopsin and bacteriorhodopsin : an ab initio studyYADAV, A; POIRIER, R. A.Journal of photochemistry and photobiology. A, Chemistry. 1991, Vol 58, Num 2, pp 191-199, issn 1010-6030Article

Ab initio CI treatment of the termolecular reaction of 3H2: hexagonal H6TAYLOR, P. R; KOMORNICKI, A; DIXON, D. A et al.Journal of the American Chemical Society. 1989, Vol 111, Num 4, pp 1259-1262, issn 0002-7863, 4 p.Article

Ab initio calculation of the energy and structure of solidsGILLAN, M. J.Journal of the Chemical Society. Faraday Transactions II. 1989, Vol 85, Num 5, pp 521-536, issn 0300-9238, 16 p.Article

Dynamical theory of electron transfer: inclusion of inner-shell reorganizationMIKKELSEN, K. V; RATNER, M. A.The Journal of chemical physics. 1989, Vol 90, Num 8, pp 4237-4247, issn 0021-9606, 11 p.Article

π and σ complexation in C3X (X = Be, BH, Si) clusters. A study of bond stretch isomerismSUDHAKAR, P. V; LAMMERTSMA, K.Journal of physical chemistry (1952). 1992, Vol 96, Num 12, pp 4830-4834, issn 0022-3654Article

Ab initio studies of isocyanatoborane and difluoroisocyanatoborane; bent or linear BNCO chains ?ELLIS, S; LIVINGSTONE, E. G; WESTWOOD, N. P. C et al.Canadian journal of chemistry (Print). 1991, Vol 69, Num 6, pp 1000-1005, issn 0008-4042Article

Structure determination of βTI3VO4 from synchroton radiation powder diffraction data : stereochemical role of the lone pair of thallium(I)JOUNANNEAUX, A; JOUBERT, O; FITCH, A. N et al.Materials research bulletin. 1991, Vol 26, Num 10, pp 973-982, issn 0025-5408Article

Molecular orbital calculations of excited state cyclobutanone and its photocarbeneHOPKINSON, A. C; LEE-RUFF, E; LIEN, M. H et al.Tetrahedron (Oxford. Print). 1988, Vol 44, Num 22, pp 6815-6820, issn 0040-4020Article

Etude théorique des interactions intermoléculaires à grandes et moyennes distances dans le système de molécules interstellaires NH3+H2Kurdi, Louay; Kochanski, Elise.1987, 338 p.Thesis

Ab-initio quasiparticle energies of small sodium clusters by the GW approximationISHII, S; OHNO, K; KAWAZOE, Y et al.Scripta materialia. 2001, Vol 44, Num 8-9, pp 1963-1966, issn 1359-6462Conference Paper

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