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au.\*:("SCHLEGEL HB")

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AB INITIO MOLECULAR ORBITAL STUDY OF THE TAUTOMERISM OF 4-HYDROXY-2-PYRIDINONESCHLEGEL HB.1982; INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY; ISSN 0020-7608; USA; DA. 1982; VOL. 22; NO 5; PP. 1041-1047; BIBL. 15 REF.Article

AN EFFICIENT ALGORITHM FOR CALCULATING AB INITIO ENERGY GRADIENTS USING S, P CARTESIAN GAUSSIANSSCHLEGEL HB.1982; J. CHEM. PHYS.; ISSN 0021-9606; USA; DA. 1982; VOL. 77; NO 7; PP. 3676-3681; BIBL. 35 REF.Article

OPTIMIZATION OF EQUILIBRIUM GEOMETRIES AND TRANSITION STRUCTURESSCHLEGEL HB.1982; J. COMPUT. CHEM.; ISSN 0192-8651; USA; DA. 1982; VOL. 3; NO 2; PP. 214-218; BIBL. 13 REF.Article

AB INITIO MOLECULAR ORBITAL STUDIES OF H+C2H4 AND F+C2H4. I: COMPARISON OF THE EQUILIBRIUM GEOMETRIES, TRANSITION STRUCTURES, AND VIBRATIONAL FREQUENCIESSCHLEGEL HB.1982; JOURNAL OF PHYSICAL CHEMISTRY; ISSN 0022-3654; USA; DA. 1982; VOL. 86; NO 25; PP. 4878-4882; BIBL. 52 REF.Article

AN AB INITIO STUDY OF THE BICYCLOBUTYL RADICAL: AN ANTI-W LONG-RANGE COUPLED SYSTEM.KING FW; SCHLEGEL HB.1976; J. MAGNET. RESON; U.S.A.; DA. 1976; VOL. 22; NO 2; PP. 389-391; BIBL. 12 REF.Article

AN AB INITIO CALCULATION OF THE CYCLOPROPYLCARBINYL RADICAL.SCHLEGEL HB; KING FW.1976; J. MOLEC. STRUCT.; NETHERL.; DA. 1976; VOL. 35; NO 1; PP. 155-158; BIBL. 19 REF.Article

MC SCF GRADIENT OPTIMIZATION OF THE H2CO->H2+CO TRANSITION STRUCTURESCHLEGEL HB; ROBB MA.1982; CHEMICAL PHYSICS LETTERS; ISSN 0009-2614; NLD; DA. 1982; VOL. 93; NO 1; PP. 43-46; BIBL. 17 REF.Article

THE RELATIONSHIP OF THE CARCINOGENIC/MUTAGENIC POTENTIAL OF ARYLAMINES TO THEIR SINGLET TRIPLET NITRENIUM ION ENERGIESHARTMAN GD; SCHLEGEL HB.1981; CHEM.-BIOL. INTERACT.; ISSN 0009-2797; NLD; DA. 1981; VOL. 36; NO 3; PP. 319-330; BIBL. 54 REF.Article

BOND LENGTHENING AND THROUGH-BOND INTERACTIONS IN P,P'-DIBENZENE AND RELATED MOLECULES.DOUGHERTY DA; SCHLEGEL HB; MISLOW K et al.1978; TETRAHEDRON; GBR; DA. 1978; VOL. 34; NO 10; PP. 1441-1447; BIBL. 27 REF.Article

AB INITIO MOLECULAR ORBITAL STUDIES OF H+C2H4 AND F+C2H4. II: COMPARISON OF THE ENERGETICSSCHLEGEL HB; BHALLA KC; HASE WL et al.1982; JOURNAL OF PHYSICAL CHEMISTRY; ISSN 0022-3654; USA; DA. 1982; VOL. 86; NO 25; PP. 4883-4888; BIBL. 36 REF.Article

AN AB INITIO MOLECULAR ORBITAL CALCULATION OF THE STRUCTURE OF SILABENZENESCHLEGEL HB; COLEMAN B; JONES M JR et al.1978; J. AMER. CHEM. SOC.; USA; DA. 1978; VOL. 100; NO 20; PP. 6499-6501; BIBL. 20 REF.Article

AB INITIO COMPUTATION OF FORCE CONSTANTS. IV. THE THEORETICAL ANHARMONIC FORCE FIELDS AND VIBRATIONAL FREQUENCIES OF METHYLAMINE, METHANOL, AND METHANETHIOL.SCHLEGEL HB; WOLFE S; BERNARDI F et al.1977; J. CHEM. PHYS.; U.S.A.; DA. 1977; VOL. 67; NO 9; PP. 4181-4193; BIBL. 30 REF.Article

AB INITIO COMPUTATION OF FORCE CONSTANTS. I. THE SECOND AND THIRD PERIOD HYDRIDES.SCHLEGEL HB; WOLFE S; BERNARDI F et al.1975; J. CHEM. PHYS.; U.S.A.; DA. 1975; VOL. 63; NO 8; PP. 3632-3638; BIBL. 17 REF.Article

AB INITIO MOLECULAR ORBITAL CALCULATIONS ON SILAETHYLENE, H2SI=CH2. THE THEORETICAL INFRARED SPECTRUM.SCHLEGEL HB; WOLFE S; MISLOW K et al.1975; J. CHEM. SOC., CHEM. COMMUNIC.; G.B.; DA. 1975; NO 7; PP. 246-247; BIBL. 12 REF.Article

THEORETICAL AB INITIO STUDY OF 1,3-DIPOLAR CYCLOADDITION OF FULMINIC ACID TO ACETYLENE. SUPPORT FOR FIRESTONE'S MECHANISMHIBERTY PC; OHANESSIAN G; SCHLEGEL HB et al.1983; JOURNAL OF THE AMERICAN CHEMICAL SOCIETY; ISSN 0002-7863; USA; DA. 1983; VOL. 105; NO 4; PP. 719-723; BIBL. 40 REF.Article

THEORETICAL STUDIES OF SN2 TRANSITION STATES. SUBSTITUENT EFFECTSWOLFE S; MITCHELL DJ; SCHLEGEL HB et al.1982; CAN. J. CHEM.; ISSN 0008-4042; CAN; DA. 1982; VOL. 60; NO 11; PP. 1291-1294; ABS. FRE; BIBL. 17 REF.Article

THEORETICAL STUDY OF BOROHYDRIDE ADDITION TO FORMALDEHYDE: A ONE-STEP, NONSYNCHRONOUS TRANSITION STATEEISENSTEIN O; SCHLEGEL HB; KAYSER MM et al.1982; J. ORG. CHEM.; ISSN 0022-3263; USA; DA. 1982; VOL. 47; NO 15; PP. 2886-2891; BIBL. 36 REF.Article

AB INITIO COMPUTATION OF FORCE CONSTANTS. V. THE THEORETICAL ANHARMONIC FORCE FIELDS AND VIBRATIONAL FREQUENCIES OF METHYL FLUORIDE AND METHYL CHLORIDE.SCHLEGEL HB; WOLFE S; BERNARDI F et al.1977; J. CHEM. PHYS.; U.S.A.; DA. 1977; VOL. 67; NO 9; PP. 4194-4198; BIBL. 17 REF.Article

AB INITIO COMPUTATION OF FORCE CONSTANTS. III. A SIMPLE PROCEDURE FOR THE EVALUATION OF X-H BOND DISSOCIATION ENERGIES.BERNARDI F; SCHLEGEL HB; WOLFE S et al.1976; J. MOLEC. STRUCT.; NETHERL.; DA. 1976; VOL. 35; NO 1; PP. 149-153; BIBL. 13 REF.Article

MODELS FOR THE BINDING OF METHOTREXATE TO ESCHERICHIA COLI DIHYDROFOLATE REDUCTASE: DIRECT EFFECT OF CARBOXYLATE OF ASPARTIC ACID 27 UPON ULTRAVIOLET SPECTRUM OF METHOTREXATESCHLEGEL HB; POE M; HOOGSTEEN K et al.1981; MOL. PHARMACOL.; ISSN 0026-895X; USA; DA. 1981; VOL. 20; NO 1; PP. 154-158; BIBL. 20 REF.Article

THEORETICAL ESTIMATION OF PKA VALUES OF PYRAZINYLGUANIDINE DERIVATIVESBOCK MG; SCHLEGEL HB; SMITH GM et al.1981; J. ORG. CHEM.; ISSN 0022-3263; USA; DA. 1981; VOL. 46; NO 9; PP. 1925-1927; BIBL. 11 REF.Article

THEORETICAL STUDIES OF SN2 TRANSITION STATES. II: INTRINSIC BARRIERS, RATE-EQUILIBRIUM RELATIONSHIPS AND THE MARCUS EQUATIONWOLFE S; MITCHELL DJ; SCHLEGEL HB et al.1981; J. AM. CHEM. SOC.; ISSN 0002-7863; USA; DA. 1981; VOL. 103; NO 25; PP. 7694-7696; BIBL. 15 REF.Article

AB INITIO ELECTRONIC STRUCTURE CALCULATIONS FOR CLASSICAL AND NONCLASSICAL STRUCTURES OF THE 2-NORBORNYL CATION.GOETZ DW; SCHLEGEL HB; ALLEN LC et al.1977; J. AMER. CHEM. SOC.; U.S.A.; DA. 1977; VOL. 99; NO 24; PP. 8118-8120; BIBL. 13 REF.Article

AN INEQUALITY FORMULATION OF CONFORMATIONAL ENERGY DIFFERENCES.COLPA JP; SCHLEGEL HB; WOLFE S et al.1976; CANAD. J. CHEM.; CANADA; DA. 1976; VOL. 54; NO 4; PP. 526-530; BIBL. 11 REF.Article

TAUTOMERIZATION OF FORMAMIDE, 2-PYRIDONE, AND 4-PYRIDONE: AN AB INITIO STUDYSCHLEGEL HB; GUND P; FLUDER EM et al.1982; J. AM. CHEM. SOC.; ISSN 0002-7863; USA; DA. 1982; VOL. 104; NO 20; PP. 5347-5351; BIBL. 79 REF.Article

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