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Results 1 to 25 of 1947

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ETUDE DE LA STRUCTURE ELECTRONIQUE DES MACROMOLECULES DE CARBONE POUR LA METHODE CNDO/2STANKEVICH IV; TOMILIN OB.1977; ZH. STRUKT KHIM.; S.S.S.R.; DA. 1977; VOL. 18; NO 4; PP. 772-773; BIBL. 10 REF.Article

A THEORETICAL STUDY OF THE REACTIVE DIMERIZATION OF HCN.MOFFAT JB; TANG KF.1976; J. THEOR. BIOL.; U.S.A.; DA. 1976; VOL. 58; NO 1; PP. 83-95; BIBL. 32 REF.Article

Conformational analyses of poly(methylene disulphide)OHSAKU, M; IMAMURA, A.Polymer communications. 1984, Vol 25, Num 8, pp 251-253Article

MODES DE REACTION DE SUBSTITUTION NUCLEOPHILE AU NIVEAU DES ATOMES DE SOUFRE ET DE PHOSPHORE DANS LES GROUPES SULFINYLE ET PHOSPHINYLEMINYAEV RM; MINKIN VI; KLETSKIJ ME et al.1978; ZH. ORG. KHIM.; S.S.S.R.; DA. 1978; VOL. 14; NO 3; PP. 449-455; BIBL. 15 REF.Article

LCVO-MO EMPIRICAL APPROXIMATE QUANTUMCHEMICAL METHOD FOR MANY ELECTRON SYSTEMS I.NAGY J.1977; PERIOD. POLYTECH., CHEM. ENGNG; HONGR.; DA. 1977; VOL. 21; NO 3; PP. 249-258; BIBL. 10 REF.Article

SOME CNDO/2 CALCULATIONS ON POSSIBLE INTERMEDIATES IN THE LITHIUM ALKYL BASED POLYMERISATION OF ETHENE.GARDNER K; PARSONS IW.1977; IN: MACRO 77. INT. SYMP. MACROMOL. PROC.; DUBLIN, IREL.; 1977; S.L.; DA. 1977; VOL. 1; PP. 113-118; BIBL. 8 REF.Conference Paper

Quantum chemical investigation of support-metal interactions and their influence on chemisorption. I: The system H...Ni-SiO2HABERLANDT, H; RITSCHI, F.Journal of physical chemistry (1952). 1983, Vol 87, Num 17, pp 3244-3251, issn 0022-3654Article

CALCUL DE LA LOCALISATION D'UN TROU SUR LA LIAISON ETIREE D'UNE MOLECULE DE POLYETHYLENEBURMISTROVA OP; GUBANOV AI.1983; MEHANIKA KOMPOZITNYH MATERIALOV; ISSN 507156; SUN; DA. 1983; NO 1; PP. 155-157; BIBL. 2 REF.Article

LONE PAIR INTERACTIONS IN DIMETHOXYMETHANE AND ANOMERIC EFFECTTVAROSKA I; BLEHA T.1979; CANAD. J. CHEM.; CAN; DA. 1979; VOL. 57; NO 4; PP. 424-435; ABS. FRE; BIBL. 47 REF.Article

INFLUENCE OF STERIC EFFECTS ON THE NUCLEOPHILIC REACTIVITY OF THE THIOCARBONYL GROUP.GONBEAU D; PFISTER GUILLOUZO G.1977; J. CHEM. RES., SYNOPSES; G.B.; DA. 1977; NO 8; PP. 210-211; BIBL. 4 REF.; SYNOPSIS. TEXTE INTEGRAL (EN FR.): J. CHEM. RES., MINIPRINT, G.B. 1977, 2341-2352Article

MODELLRECHNUNGEN ZUM GEGENIONENEINFLUSS AUF DIE KATIONISCHE POLYMERISATION; DER ZERFALL DER GEMISCHETEN HALOGENANTIMONATE SBCL5BR- UND SBCLBR5- = CALCULS SUR L'INFLUENCE DES IONS ANTAGONISTES DANS LA POLYMERISATION CATIONIQUE; DECOMPOSITION DES HALOGENOANTIMONIATES MELANGES SBCL5BR- ET SBCLBR5-ZWANZIGER H; REINHOLD J; HALLPAP P et al.1979; J. PRAKT. CHEM.; DDR; DA. 1979; VOL. 321; NO 6; PP. 1000-1006; ABS. ENG; BIBL. 4 REF.Article

THE NATURE OF THE TRANSITION STATE IN HYDROBORATION REACTION: A CNDO/2 STUDY OF THE ETHYLENE BORANE COMPLEX.SUNIPUN DASGUPTA; DATTA MK; RANJAN DATTA et al.1978; TETRAHEDRON LETTERS; G.B.; DA. 1978; NO 15; PP. 1309-1310; BIBL. 14 REF.Article

ANALYSE DE LA SURFACE D'ENERGIE POTENTIELLE POUR LA FACE IDEALE (100) DU GERMANIUMGADIYAK GV; MOROKOV YU N; REPINSKIJ SM et al.1978; ZH. FIZ. KHIM.; SUN; DA. 1978; VOL. 52; NO 11; PP. 2958-2960; BIBL. 12 REF.Article

Degradation of lignin with ozone: reactivity of lignin model compounds toward ozoneKANEKO, H; HOSOYA, S; IIYAMA, K et al.Journal of wood chemistry and technology. 1983, Vol 3, Num 4, pp 399-411, issn 0277-3813Article

CNDO/2-Berechnungen zum Zerfall von R-CBr3-Verbindungen = Calcul de CNDO/2 pour la décomposition des composés R-CBr3 = CNDO/2 calculations for the decomposition of R-CBr3 compoundsVETTER, R; GEY, E; EPPERLEIN, J et al.Journal für Signalaufzeichnungsmaterialien. 1984, Vol 12, Num 6, pp 411-413, issn 0323-598XArticle

A MOLECULAR ORBITAL STUDY ON THE OXIDATION OF HYDROGEN DONAR MOLECULES BY PEROXIDASE COMPOUND IIHOSOYA T; FUJII T.1983; JOURNAL OF THEORETICAL BIOLOGY; ISSN 0022-5193; GBR; DA. 1983; VOL. 100; NO 2; PP. 283-292; BIBL. 2 P.Article

CONFORMATIONAL STABILITY OF POLY (TRIMETHYLENE OXIDE) BY THE CNDO/2 CALCULATIONSOHSAKU M; IZUOKA T; MURATA H et al.1981; POLYMER; ISSN 0032-3861; GBR; DA. 1981; VOL. 22; NO 5; PP. 624-626; BIBL. 15 REF.Article

THEORETICAL INTERPRETATION OF THE STANDARD REDOX POTENTIAL OF BENZENE-1,2-DIOL AND ITS DERIVATIVESYAMABE S; MINATO T; KIMURA M et al.1981; J. PHYS. CHEM.; ISSN 0022-3654; USA; DA. 1981; VOL. 85; NO 23; PP. 3510-3513; BIBL. 6 REF.Article

QUANTENCHEMISCHE UNTERSUCHUNG DER CYCLOADDITION VON PHENOL AN PHENYLCYANAT ALS BEISPIEL FUER DAS STUDIUM VON MO-KORRELATIONSDIAGRAMMEN IM FALLE DER ABWESENHEIT VON SYMMETRIEELEMENTEN IM UEBERGANGAKOMPLEX = ETUDE EN CHIMIE QUANTIQUE DE LA CYCLOADDITION DU PHENOL AVEC LE CYANATE DE PHENYLE COMME EXEMPLE POUR L'ETUDE DE DIAGRAMMES DE CORRELATION MO DE SYSTEMES SANS SYMETRIE DES ELEMENTS DANS L'ETAT DE TRANSITIONRITSCHL F.1979; J. PRAKT. CHEM.; DDR; DA. 1979; VOL. 321; NO 2; PP. 186-196; ABS. ENG; BIBL. 20 REF.Article

ZU EINIGEN NUMERISCHEN PROBLEMEN BEI QUANTENCHEMISCHEN RECHNUNGEN = QUELQUES PROBLEMES NUMERIQUES DANS LES CALCULS DE CHIMIE QUANTIQUEZWANZIGER H; REINHOLD J.1979; WISSENSCH. Z. KARL-MARX-UNIV. LEIPZIG, MATH.-NATURWISSENSCH. REIHE; DDR; DA. 1979; VOL. 28; NO 6; PP. 655-659; BIBL. 5 REF.Article

SOLVATION OF CARBOCATIONS BY 1,4-HETEROSUBSTITUTED CYCLOHEXANES. A PENTACOORDINATED CARBON ATOM.NIEMEYER HM.1977; J. MOLEC. STRUCT.; NETHERL.; DA. 1977; VOL. 40; NO 1; PP. 157-158; BIBL. 11 REF.Article

THE EFFECT OF UNIT CELL POLARITY ON CNDO/2 CRYSTAL CALCULATIONS.SANTRY DP.1977; CHEM. PHYS. LETTERS; NETHERL.; DA. 1977; VOL. 52; NO 3; PP. 500-502; BIBL. 5 REF.Article

THEORETICAL ANALYSIS OF STEREOSELECTIVITY IN BIMOLECULAR ELIMINATION REACTIONS.SEDLACEK J.1977; COLLECT CZECHOSL. CHEM. COMMUNIC.; CZECHOSL.; DA. 1977; VOL. 42; NO 7; PP. 2027-2032; BIBL. 14 REF.Article

CNDO/2 COMPUTATIONS ON SUBSTITUTED 8-HYDROXY QUINOLINES AND AZA ANALOGS. PROTONATION, DEPROTONATION, AND COMPLEXATION ENERGIES.KOCJAN D; AZMAN A; HADZI D et al.1976; DOCUM. CHEM. YUGOSL.; YOUGOSL.; DA. 1976; VOL. 23; NO 1-4; PP. 37-43; ABS. SLOVENE; BIBL. 6 REF.Article

CONFORMATION ENERGY ANALYSIS OF SUBSTITUTED DIPHENYLETHANES. I. EMPIRICAL FORCE FIELD- AND CNDO/2-CALCULATIONS ON DIBENZYL.IVANOV P; POJARLIEFF I; TYUTYULKOV N et al.1976; IZVEST. KHIM.; BALG.; DA. 1976; VOL. 9; NO 3; PP. 516-529; ABS. BULG.; BIBL. 42 REF.Article

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