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Rearrangement of the fulminate anion (CNO-) to the cyanate anion (OCN-): possible intermediacy of the oxazirinyl anionWAI-KEE LI; BAKER, J; RADOM, L et al.Australian journal of chemistry. 1986, Vol 39, Num 6, pp 913-921, issn 0004-9425Article

SCF-HF ab initio study of the reactivity of chlorofluorocarbons: from CFCl3 to CHFCl2RANGHINO, G.Journal of molecular structure. 1983, Vol 105, Num 1-2, pp 183-189, issn 0022-2860Article

Ab initio effective core potential studies on polymersTERAMAE, H; YAMABE, T.Theoretica chimica acta. 1983, Vol 64, Num 1, pp 1-12, issn 0040-5744Article

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

Ab initio energy calculations for the intramolecular rotational potential of polyacetyleneRAO, B. K; DARSEY, J. A; KESTNER, N. R et al.The Journal of chemical physics. 1983, Vol 79, Num 3, pp 1377-1380, issn 0021-9606Article

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

Quantum chemistry literature data base. Supplement 2. Bibliography of ab initio calculations for 1982OHNO, K; MOROKUMA, K.Journal of molecular structure. 1983, Vol 106, Num 1-2, issn 0022-2860, 215 p.Serial Issue

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

An ab initio determination of the rate constant for H2+CN→H+HCNWAGNER, A. F; BAIR, R. A.International journal of chemical kinetics. 1986, Vol 18, Num 4, pp 473-486, issn 0538-8066Article

Trapping of a stable complex in the reaction between C(3P) and trimethylamineMCPHERSON, D. W; MCKEE, M. L; SHEVLIN, P. B et al.Journal of the American Chemical Society. 1984, Vol 106, Num 9, pp 2712-2713, issn 0002-7863Article

Calculation of secondary β-deuterium equilibrium isotope effects on protonation and deprotonation of methanol and methanediolWILLIAMS, I. H.Journal of molecular structure. 1983, Vol 105, Num 1-2, pp 105-117, issn 0022-2860Article

Quantum and molecular mechanical studies of alanyl dipeptideWEINER, S. J; SINGH, U. C; ÓDONNELL, T. J et al.Journal of the American Chemical Society. 1984, Vol 106, Num 21, pp 6243-6245, issn 0002-7863Article

Electronic structure of the organic half-metallic magnet : 2 -(5 -pyrimidinyl ) -4,4,5,5 -tetramethyl -4,5 -dihydro -1H -3-oxoimidazol-1 -oxylWU, Ming-Hu; ZOU, Wei-Dong.Journal of mathematical chemistry. 2006, Vol 40, Num 3, pp 319-325, issn 0259-9791, 7 p.Conference Paper

AB INITIO REFINEMENT OF AN ORBITAL-CENTRED FORCE FIELD FOR BIOMOLECULES: ORBITAL LOCALISATION AND PARAMETERISATION OF THE C-O-P(O2)-O-C FRAGMENT OF NUCLEOTIDESPLATT E; ROBSON B; HILLIER IH et al.1981; J. THEOR. BIOL.; ISSN 0022-5193; GBR; DA. 1981; VOL. 88; NO 2; PP. 333-353; BIBL. 22 REF.Article

DESIGN, SYNTHESIS, AND TESTING OF ANTISICKLING AGENTS. II: PROLINE DERIVATIVES DESIGNED FOR THE DONOR SITEABRAHAM DJ; MOKOTOFF M; SHEH L et al.1983; JOURNAL OF MEDICINAL CHEMISTRY; ISSN 0022-2623; USA; DA. 1983; VOL. 26; NO 4; PP. 549-554; BIBL. 42 REF.Article

REGIOSELECTIVITE DE LA REDUCTION DE TROPONES DE LA QUINOXALINETURCK A; BOUTTE R; LOUPY A et al.1982; TETRAHEDRON; ISSN 0040-4020; GBR; DA. 1982; VOL. 38; NO 20; PP. 3043-3050; ABS. ENG; BIBL. 52 REF.Article

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

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