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

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

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

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

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

AB-INITIO ELECTRONIC STRUCTURE STUDIES OF MOBILITY PATHS IN FAST-ION CONDUCTORS. I: RESULTS FOR MI₄^-3 CLUSTERSMCOMBER JI; TOPIOL S; RATNER MA et al.1980; J. PHYS. CHEM. SOLIDS; ISSN 0022-3697; USA; DA. 1980; VOL. 41; NO 5; PP. 447-453; BIBL. 25 REF.Article

COMPARISON OF FSGO, HARTREE-FOCK-ROOTHAAN AND PSEUDOPOTENTIAL CALCULATIONS FOR LI₂.RATNER MA; FROST AA; TOPIOL S et al.1978; J. CHEM. SOC., FARADAY TRANS., 2; G.B.; DA. 1978; VOL. 74; NO 2; PP. 324-334; BIBL. 23 REF.Article

PSEUDOPOTENTIAL FLOATING SPHERICAL GAUSSIAN ORBITAL CALCULATIONS ON GROUP IV HYDRIDESTOPIOL S; MOSKOWITZ JW; FROST AA et al.1978; J. CHEM. SOC. FARADAY TRANS., 2; GBR; DA. 1978; NO 8; PP. 1521-1527; BIBL. 5 REF.Article

3s- Versus 1s-type gaussian primitives: modifications of the 3-21G(*) basis set for the sulfur atomSABIO, M; TOPIOL, S.Journal of computational chemistry. 1989, Vol 10, Num 5, pp 660-672, issn 0192-8651, 13 p.Article

An investigation of the minimal requirements for H₂ receptor agonists: a computational study of N-(3-aminopropyl)formamidine tautomerismSABIO, M; TOPIOL, S.European journal of medicinal chemistry. 1989, Vol 24, Num 2, pp 189-192, issn 0223-5234, 4 p.Article

SCALED SINGLE-ZETA BASIS SET FOR USE WITH A SILICON EFFECTIVE POTENTIAL: GENERALIZED VALENCE BOND DESCRIPTION OF DISILANEMOSKOWITZ JW; TOPIOL S; SNYDER LC et al.1981; INT. J. QUANTUM CHEM.; ISSN 0020-7608; USA; DA. 1981; VOL. 19; NO 1; PP. 131-137; ABS. FRE/GER; BIBL. 15 REF.Article

A NEW, SIMPLE AB INITIO PSEUDOPOTENTIAL FUR USE IN FSGO CALCULATIONS: APPLICATION TO SOME LITHIUM COMPOUNDS.TOPIOL S; FROST AA; MOSKOWITZ JW et al.1977; J. CHEM. PHYS.; U.S.A.; DA. 1977; VOL. 66; NO 11; PP. 5130-5132; BIBL. 10 REF.Article

An investigation of tautomerism in adenine and guanineSABIO, M; TOPIOL, S; LUMMA, W. C et al.Journal of physical chemistry (1952). 1990, Vol 94, Num 4, pp 1366-1372, issn 0022-3654, 7 p.Article