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RELATIVISTIC EFFECTS IN AB INITIO EFFECTIVE CORE POTENTIAL STUDIES OF HEAVY METAL COMPOUNDS. APPLICATION TO HGCL2, AUCL, AND PTHBASCH H; TOPIOL S.1979; J. CHEM. PHYS.; USA; DA. 1979; VOL. 71; NO 2; PP. 802-814; BIBL. 45 REF.Article

ON THE USE OF MINIMAL VALENCE BASIS SETS WITH THE CORELESS HARTREE-FOCK EFFECTIVE POTENTIALTOPIOL S; ROMAN OSMAN.1980; J. CHEM. PHYS.; ISSN 0021-9606; USA; DA. 1980; VOL. 73; NO 10; PP. 5191-5196; BIBL. 21 REF.Article

Comparison of the use of the MNDO and MINDO/3 methods with ab initio methods to study tautomerism in histamine, 2- and 4-methylhistamineTOPIOL, S.Journal of computational chemistry. 1987, Vol 8, Num 2, pp 142-148, issn 0192-8651Article

COMPUTATIONS TO MODEL THREE-CENTER BONDS IN HYDROGENATED AMORPHOUS SILICONSNYDER LC; MOSKOWITZ JW; TOPIOL S et al.1982; PHYSICAL REVIEW. B: CONDENSED MATTER; ISSN 0163-1829; USA; DA. 1982; VOL. 26; NO 12; PP. 6727-6733; BIBL. 20 REF.Article

THE APPLICATION OF AN ATOMIC EFFECTIVE POTENTIAL TO THE ELECTRONIC STRUCTURE AND BONDING OF SI2MOSKOWITZ JW; TOPIOL S; SNYDER LC et al.1980; J. CHEM. PHYS.; ISSN 0021-9606; USA; DA. 1980; VOL. 73; NO 2; PP. 881-886; BIBL. 15 REF.Article

PSEUDOPOTENTIAL CALCULATIONS. V. RESULTS FOR GROUP 2A AND 2B DIMETHYLS AND CHLORIDES.RATNER MA; MOSKOWITZ JW; TOPIOL S et al.1978; J. AMER. CHEM. SOC.; U.S.A.; DA. 1978; VOL. 100; NO 8; PP. 2329-2334; BIBL. 36 REF.Article

AB-INITIO CALCULATION, USING AB-INITIO PSEUDOPOTENTIALS, OF SOME ELECTRONIC PROPERTIES OF ETHANE, METHYLSILANE AND DISILANE.TOPIOL S; RATNER MA; MOSKOWITZ JW et al.1977; CHEM. PHYS.; NETHERL.; DA. 1977; VOL. 20; NO 1; PP. 1-7; BIBL. 17 REF.Article

FIRST PRINCIPLES PSEUDOPOTENTIAL IN THE LOCAL-DENSITY-FUNCTIONAL FORMALISMZUNGER A; TOPIOL S; RATNER MA et al.1979; CHEM. PHYS.; NLD; DA. 1979; VOL. 39; NO 1; PP. 75-90; BIBL. 52 REF.Article

ATOMIC CORELESS HARTREE-FOCK PSEUDOPOTENTIAL FOR ATOMS LI THROUGH NETOPIOL S; MOSKOWITZ JW; MELIUS CF et al.1979; J. CHEM. PHYS.; USA; DA. 1979; VOL. 70; NO 6; PP. 3008-3011; BIBL. 6 REF.Article

PSEUDOPOTENTIAL CALCULATIONS: SOME ELECTRONIC PROPERTIES OF ZINC DICHLORIDE.RATNER M; MOSKOWITZ JW; TOPIOL S et al.1977; CHEM. PHYS. LETTERS; NETHERL.; DA. 1977; VOL. 46; NO 3; PP. 495-499; BIBL. 15 REF.Article

AB INITO STUDIES, USING THE FSGO-PSEUDOPOTENTIAL METHOD, OF THE ELECTRONIC STRUCTURE IN GROUP IV CLUSTER MOLECULES M(LH3)4; M,L=C, SI, GETOMAN JJ; FROST AA; TOPIOL S et al.1981; THEOR. CHIM. ACTA; ISSN 0040-5744; DEU; DA. 1981; VOL. 58; NO 4; PP. 285-294; BIBL. 23 REF.Article

ELECTRON DENSITY REDISTRIBUTION IN THE STABILIZATION OF A MOLECULAR STACKING COMPLEX: THE NATURE AND CORRECTION OF BASIS SET SUPERPOSITION ERRORSOSMAN R; TOPIOL S; WEINSTEIN H et al.1981; J. COMPUT. CHEM.; ISSN 0192-8651; USA; DA. 1981; VOL. 2; NO 1; PP. 73-82; BIBL. 12 REF.Article

ATOMIC CORELESS HARTREE-FOCK PSEUDOPOTENTIALS FOR ATOMS K THROUGH ZN.TOPIOL S; MOSKOWITZ JW; MELIUS CF et al.1978; J. CHEM. PHYS.; U.S.A.; DA. 1978; VOL. 68; NO 5; PP. 2364-2372; BIBL. 25 REF.Article

THE USE OF PSEUDOPOTENTIALS WITHIN LOCAL-DENSITY FORMALISM CALCULATIONS FOR ATOMS: SOME RESULTS FOR THE FIRST ROW.TOPIOL S; ZUNGER A; RATNER MA et al.1977; CHEM. PHYS. LETTERS; NETHERL.; DA. 1977; VOL. 49; NO 2; PP. 367-373; BIBL. 12 REF.Article

ANGULAR MOMENTUM DEPENDENCE OF PSEUDOPOTENTIALS: CALCULATION OF THE POTENTIAL CURVE FOR HF.TOPIOL S; RATNER MA; MOSKOWITZ JW et al.1977; CHEM. PHYS. LETTERS; NETHERL.; DA. 1977; VOL. 46; NO 2; PP. 256-259; BIBL. 11 REF.Article

THEORETICAL STUDIES OF MOLECULAR COMPLEXES: A PROBE INTO BASIS SET AND CORRELATION EFFECTSOSMAN R; TOPIOL S; WEINSTEIN H et al.1980; CHEM. PHYS. LETTERS; NLD; DA. 1980; VOL. 73; NO 2; PP. 399-403; BIBL. 15 REF.Article

A NEW, SIMPLE AB INITIO PSEUDOPOTENTIAL FOR USE IN FLOATING SPHERICAL GAUSSIAN ORBITAL CALCULATIONS. II. SOME RESULTS FOR HYDROCARBONS.TOPIOL S; FROST AA; MOSKOWITZ JW et al.1977; J. AMER. CHEM. SOC.; U.S.A.; DA. 1977; VOL. 99; NO 13; PP. 4276-4288; BIBL. 11 REF.Article

Analysis of a nucleic acid model receptor systemTOPIOL, S; TALBOT, G.Journal of the American Chemical Society. 1990, Vol 112, Num 24, pp 8734-8736, issn 0002-7863, 3 p.Article

EFFECTIVE CORE POTENTIALS FOR THE CADMIUM AND MERCURY ATOMS.BASCH H; NEWTON MD; JAFRI J et al.1978; J. CHEM. PHYS.; U.S.A.; DA. 1978; VOL. 68; NO 9; PP. 4005-4011; BIBL. 24 REF.Article

PSEUDOPOTENTIAL CALCULATIONS USING THE FSGO METHOD: APPLICATION TO FIRST-ROW HYDRIDES.TOPIOL S; FROST AA; RATNER MA et al.1977; THEOR. CHIM. ACTA; ALLEM.; DA. 1977; VOL. 45; NO 3; PP. 177-183; BIBL. 12 REF.Article

The computational design of amidines as H2-receptor agonists. The reduction of the amidine group basicity in N-methylformamidine analoguesSABIO, M; TOPIOL, S.Journal of molecular structure. Theochem. 1993, Vol 279, pp 15-27, issn 0166-1280Article

VALENCE BAND AND ZN 3D ENERGY LEVELS IN ME2ZN FROM PHOTOELECTRON SPECTRA AND PSEUDOPOTENTIAL AB INITIO CALCULATIONS: ELECTRIC FIELD GRADIENTS IN GAS PHASE ZN COMPOUNDS.BANCROFT GM; CREBER DK; RATNER MA et al.1977; CHEM. PHYS. LETTERS; NETHERL.; DA. 1977; VOL. 50; NO 2; PP. 233-238; BIBL. 23 REF.Article

A conformatinal analysis of 3'-azido-3'-deoxythymidineSABIO, M; TOPIOL, S.Journal of computational chemistry. 1992, Vol 13, Num 4, pp 478-491, issn 0192-8651Article

A molecular dynamics investigation of chiral discrimination complexes as chiral stationary-phase models : methyl N-(2-naphthy)alaninate with N-(3,5-dinitrobenzoyl)leucine n-propylamideSABIO, M; TOPIOL, S.Chirality (New-York, NY). 1991, Vol 3, Num 1, pp 56-66, issn 0899-0042, 11 p.Article

Interactions between eight centers are required for chiral recognitionTOPIOL, S; SABIO, M.Journal of the American Chemical Society. 1989, Vol 111, Num 11, pp 4109-4110, issn 0002-7863Article

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