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

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

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 S_N2 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

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

A THEORETICAL STUDY OF THE CSH₄ AND CPH₅ HYPERSURFACES. GEOMETRIES, TAUTOMERIZATION, AND DISSOCIATION OF SULFONIUM AND PHOSPHONIUM YLIDESMITCHELL DJ; WOLFE S; SCHLEGEL HB et al.1981; CAN. J. CHEM.; ISSN 0008-4042; CAN; DA. 1981; VOL. 59; NO 23; PP. 3280-3292; ABS. FRE; BIBL. 44 REF.Article

DERIVATIVE STUDIES IN CONFIGURATION-INTERACTION THEORYKRISHNAN R; SCHLEGEL HB; POPLE JA et al.1980; J. CHEM. PHYS.; ISSN 0021-9606; USA; DA. 1980; VOL. 72; NO 8; PP. 4654-4655; BIBL. 14 REF.Article

AB INITIO COMPUTATION OF FORCE CONSTANTS. II. THE ESTIMATION OF DISSOCIATION ENERGIES FROM AB INITIO SCF CALCULATIONSSCHLEGEL HB; WOLFE S; BERNARDI F et al.1975; CANAD. J. CHEM.; CANADA; DA. 1975; VOL. 53; NO 23; PP. 3599-3601; ABS. FR.; BIBL. 11 REF.Article

THEORETICAL STUDIES OF S_N2 TRANSITION STATES. I: GEOMETRIESWOLFE S; MITCHELL DJ; SCHLEGEL HB et al.1981; J. AM. CHEM. SOC.; ISSN 0002-7863; USA; DA. 1981; VOL. 103; NO 25; PP. 7692-7694; BIBL. 20 REF.Article

THE 1-BICYCLO (1.1.1) PENTYL CATION AS A CH⁺ TRIMETHYLENEMETHANE COMPLEXJAYARAMAN CHANDRASEKHAR; VON RAGUE SCHLEYER P; SCHLEGEL HB et al.1978; TETRAHEDRON LETTERS; GBR; DA. 1978; NO 36; PP. 3393-3396; BIBL. 16 REF.Article

THE STRUCTURE OF (H₃O₂)ROHLFING CM; ALLEN LC; COOK CM et al.1983; JOURNAL OF CHEMICAL PHYSICS; ISSN 0021-9606; USA; DA. 1983; VOL. 78; NO 5; PP. 2498-2503; BIBL. 19 REF.Article

EFFECT OF ELECTRON CORRELATION ON THEORETICAL EQUILIBRIUM GEOMETRIES. II: COMPARISON OF THIRD-ORDER PERTURBATION AND CONFIGURATION INTERACTION RESULTS WITH EXPERIMENTDEFREES DJ; KRISHNAN RAGHAVACHARI; SCHLEGEL HB et al.1982; JOURNAL OF THE AMERICAN CHEMICAL SOCIETY; ISSN 0002-7863; USA; DA. 1982; VOL. 104; NO 21; PP. 5576-5580; BIBL. 17 REF.Article

THEORETICAL STUDIES OF SN2 TRANSITION STATES: THE ALPHA EFFECTWOLFE S; MITCHELL DJ; SCHLEGEL HB et al.1982; TETRAHEDRON LETT.; ISSN 0040-4039; GBR; DA. 1982; VOL. 23; NO 6; PP. 615-618; BIBL. 25 REF.Article

A THEORETICAL STUDY OF THE FLUOROHYDROXY BORANES BF_N(OH)_3-NDEFREES DJ; KRISHNAN R; SCHLEGEL HB et al.1981; INORG. CHIM. ACTA; ISSN 0020-1693; ITA; DA. 1981; VOL. 47; NO 1; PP. 19-23; BIBL. 15 REF.Article

A COMPARATIVE QUANTUM CHEMICAL INVESTIGATION OF THE BONDING IN FIRST AND SECOND ROW YLIDES.BERNARDI F; SCHLEGEL HB; MYUNG HWAN WHANGHO et al.1977; J. AMER. CHEM. SOC.; U.S.A.; DA. 1977; VOL. 99; NO 17; PP. 5633-5636; BIBL. 26 REF.Article