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THE MOLECULAR ORBITAL DESCRIPTION OF SN2 REACTIONS AT SILICON CENTRESBAYBUTT P.1975; MOLEC. PHYS.; G.B.; DA. 1975; VOL. 29; NO 2; PP. 389-403; BIBL. 1 P. 1/2Article

THE IMPORTANCE OF NONBONDED ATTRACTION IN THE STEREOCHEMISTRY OF THE SN2' REACTIONYATES RL; EPIOTIS ND; BERNARDI F et al.1975; J. AMER. CHEM. SOC.; U.S.A.; DA. 1975; VOL. 97; NO 23; PP. 6615-6621; BIBL. 20 REF.Article

THE STRUCTURE OF METHYLENE.HARRISON JF.1974; ACCOUNTS CHEM. RES.; U.S.A.; DA. 1974; VOL. 7; NO 11; PP. 378-384; BIBL. 46 REF.Article

AB-INITIO-UNTERSUCHUNGEN DER PROTONISIERUNG VON PI -ELEKTRONEN MOLEKUELEN. III. MODELLUNTERSUCHUNGEN DES BENZOLS UND SEINER MONOSUBSTITUIERTEN VERBINDUNGEN = ETUDES AB INITIO DE LA PROTONATION DE MOLECULES A ELECTRONS PI . III. ETUDES MODELES DU BENZENE ET DE SES DERIVES MONOSUBSTITUESFRATEV F; JANOSCHEK R; PREUSS H et al.1974; BALG. AKAD. NAUK., IZVEST. OTDEL. KHIM. NAUKI; BALG.; DA. 1974; VOL. 7; NO 2; PP. 205-211; ABS. ANGL. BULG.; BIBL. 8 REF.Article

THE SPLINE REPRESENTATION.GILBERT TL; BERTONCINI PJ.1974; CHEM. PHYS. LETTERS; NETHERL.; DA. 1974; VOL. 29; NO 4; PP. 569-571; BIBL. 5 REF.Article

AB INITIO CALCULATIONS ON LARGE MOLECULESCHRISTOFFERSEN RE.1972; ADV. QUANTUM CHEM.; U.S.A.; DA. 1972; VOL. 6; PP. 333-393; BIBL. 2 P. 1/2Serial Issue

AB INITIO CALCULATIONS FOR THE REACTIONS CH2+H2 AND CH2+CH2CREMASCHI P; SIMONETTA M.1974; J. CHEM. SOC., FARADAY TRANS., 2; G.B.; DA. 1974; VOL. 70; NO 11; PP. 1801-1809; BIBL. 17 REF.Article

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

ON THE CALCULATION OF TRANSITION STATESPOPPINGER D.1975; CHEM. PHYS. LETTERS; NETHERL.; DA. 1975; VOL. 35; NO 4; PP. 550-554; BIBL. 17 REF.Article

TWIST-BOUNDARY ENERGY IN ALUMINIUM. AN AB INITIO CALCULATION.LODGE KW; FLETCHER NH.1975; PHILOS. MAG.; G.B.; DA. 1975; VOL. 31; NO 3; PP. 529-535; BIBL. 11 REF.Article

THEORETICAL FOUNDATIONS OF PURELY SEMIEMPIRICAL QUANTUM CHEMISTRY.FREED KF.1974; J. CHEM. PHYS.; U.S.A.; DA. 1974; VOL. 60; NO 5; PP. 1765-1788; BIBL. 1 P. 1/2Article

CALCUL AB INITIO DE LA SURFACE DE POTENTIEL APPROCHEE DU CHEMIN REACTIONNEL LE PLUS COURT POUR BH+H2->BH3BOZHENKO KV; BOLDYREV AI; CHARKIN OP et al.1978; ZH. NEORG. KHIM.; SUN; DA. 1978; VOL. 23; NO 11; PP. 2883-2889; BIBL. 16 REF.Article

CONFIRMATION OF THE DISCREPANCY BETWEEN THEORY AND EXPERIMENT FOR THE B1A'' STATE OF HCN.SCHWENZER GM; BENDER CF; SCHAEFER HF III et al.1975; CHEM. PHYS. LETTERS; NETHERL.; DA. 1975; VOL. 36; NO 2; PP. 179-182; BIBL. 10 REF.Article

UTILIZATION OF TRANSFERABILITY IN MOLECULAR ORBITAL THEORY.O'LEARY B; DUKE BJ; EILERS JE et al.1975; ADV. QUANTUM CHEM.; U.S.A.; DA. 1975; VOL. 9; PP. 1-67; BIBL. 4 P. 1/2Article

FSGO CALCULATIONS OF OCTAHYDROTRIBORATE ANION AND TETRABORANE.BICERANO J; FROST AA.1974; THEOR. CHIM. ACTA; ALLEM.; DA. 1974; VOL. 35; NO 1; PP. 81-87; BIBL. 19 REF.Article

MOLECULAR ORBITAL STUDIES OF CONFORMATION.POPLE JA.1974; TETRAHEDRON; G.B.; DA. 1974; VOL. 30; NO 12; PP. 1605-1615; BIBL. 63 REF.Article

ON THE VIBRATIONAL STRUCTURE IN PHOTOELECTRON SPECTRA BY THE METHOD OF GREEN'S FUNCTIONS.CEDERBAUM LS; DOMCKE W.1974; J. CHEM. PHYS.; U.S.A.; DA. 1974; VOL. 60; NO 7; PP. 2878-2889; BIBL. 36 REF.Article

STRUCTURE AND PROPERTIES OF HYDROGEN BONDS BETWEEN THE ELECTRONEGATIVE ATOMS OF THE SECOND AND THIRD ROWS.TOPP WC; ALLEN LC.1974; J. AMER. CHEM. SOC.; U.S.A.; DA. 1974; VOL. 96; NO 16; PP. 5291-5293; BIBL. 7 REF.Article

VALENCE-BOND CALCULATION OF THE ELECTRONIC STRUCTURE OF BENZENE.NORBECK JM; GALLUP GA.1974; J. AMER. CHEM. SOC.; U.S.A.; DA. 1974; VOL. 96; NO 11; PP. 3386-3393; BIBL. 22 REF.Article

APPROXIMATION QUASI RELATIVISTE DANS LES METHODES LCAO-MO EN TENANT COMPTE DES TERMES DE BREITBERSUKER IB; BUDNIKOV SS; LEJZEROV BA et al.1974; TEOR. EKSPER. KHIM., U.S.S.R.; S.S.S.R.; DA. 1974; VOL. 10; NO 5; PP. 586-589; BIBL. 3 REF.Article

CALCULS NON EMPIRIQUES DE LA GEOMETRIE ET DE LA CONFORMATION DES MOLECULES POLYATOMIQUESDASHEVSKIJ VG.1974; USP. KHIM.; S.S.S.R.; DA. 1974; VOL. 43; NO 3; PP. 491-518; BIBL. 3 P. 1/2Article

AB INITIO CALCULATIONS FOR REACTION SURFACES INVOLVING FREE RADICALS.PEYERIMHOFF SD; BUENKER RJ.1974; BER. BUNSENGESELLSCH. PHYS. CHEM.; DTSCH.; DA. 1974; VOL. 78; NO 2; PP. 119-127; ABS. ALLEM.; BIBL. 14 REF.; (BERICHTSH. XI. INT. SYMP. FREIE RADIKALE; BERCHTESGADEN-KOENIGSSEE; 1973)Conference Paper

AB INITIO MOLECULAR ORBITAL CALCULATIONS ON AMINOPHOSPHINE, H2NPH2. THE STEREOCHEMISTRY AT PHOSPHORUS.CSIZMADIA IG; COWLEY AH; TAYLOR MW et al.1974; J. CHEM. SOC., CHEM. COMMUNIC.; G.B.; DA. 1974; NO 11; PP. 432-433; BIBL. 7 REF.Article

AB-INITIO CALCULATION ON METHYLNITRENIUM ION (CH3NH)+.GUNDE R; AZMAN A.1974; Z. NATURFORSCH., A; DTSCH.; DA. 1974; VOL. 29; NO 5; PP. 832; BIBL. 4 REF.Article

AN AB INITIO CALCULATION OF ENERGY LEVELS AND TRANSITION PROBABILITIES IN THE SPECTRUM OF ARI.WOODYARD JR SR; ALTICK PL.1974; J. PHYS. B; G.B.; DA. 1974; VOL. 7; NO 17; PP. 2298-2307; BIBL. 16 REF.Article

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