SOME PRELIMINARY RESULTS FROM A MONTE CARLO STUDY OF A DILUTE AQUEOUS SOLUTION OF ETHANOLALAGONA G; TANI A.1982; CHEM. PHYS. LETT.; ISSN 0009-2614; NLD; DA. 1982; VOL. 87; NO 4; PP. 337-343; BIBL. 24 REF.Article

STRUCTURE OF A DILUTE AQUEOUS SOLUTION OF ARGON: A MONTE CARLO SIMULATIONALAGONA G; TANI A.1980; J. CHEM. PHYS.; ISSN 0021-9606; USA; DA. 1980; VOL. 72; NO 1; PP. 580-588; BIBL. 42 REF.Article

THE MECHANISM OF ADDITION TO A C=-N TRIPLE BOND. AN AB INITIO STUDY OF THE FIRST STAGES OF THE STEPHEN, GATTERMAN AND HOUBEN-HOESCH REACTIONSALAGONA G; TOMASI J.1983; JOURNAL OF MOLECULAR STRUCTURE; ISSN 0022-2860; NLD; DA. 1983; VOL. 91; NO 3-4; PP. 263-281; BIBL. 19 REF.Article

AB INITIO CALCULATIONS AS A SOURCE OF INTERMOLECULAR POTENTIAL FUNCTIONS. ETHANOL-WATER WITH A MINIMAL BASIS SETALAGONA G; TANI A.1981; J. CHEM. PHYS.; ISSN 0021-9606; USA; DA. 1981; VOL. 74; NO 7; PP. 3980-3988; BIBL. 38 REF.Article

AN ANALYSIS OF THE INTERACTION ENERGY IN SOME S_N2 REACTIONSALAGONA G; GHIO C; TOMASI J et al.1981; THEOR. CHIM. ACTA; ISSN 0040-5744; DEU; DA. 1981; VOL. 60; NO 1; PP. 79-87; BIBL. 65 REF.Article

A THEORETICAL AB INITIO STUDY OF THE REACTION OF FORMATION OF 2-FLUOROETHANOL FROM OXIRANE AND HFALAGONA G; SCROCCO E; TOMASI J et al.1979; THEOR. CHIM. ACTA; DEU; DA. 1979; VOL. 51; NO 1; PP. 11-35; BIBL. 42 REF.Article

AN AB INITIO STUDY OF THE AMIDIC BOND CLEAVAGE BY OH^- IN FORMAMIDEALAGONA G; SCROCCO E; TOMASI J et al.1975; J. AMER. CHEM. SOC.; U.S.A.; DA. 1975; VOL. 97; NO 24; PP. 6976-6983; BIBL. 31 REF.Article

ON A POSSIBLE CATALYTIC EFFECT OF WATER ON SOME NUCLEOPHILIC SUBSTITUTION REACTIONS IN "INERT" SOLVENTS.ALAGONA G; SCROCCO E; TOMASI J et al.1978; THEOR. CHIM. ACTA; ALLEM.; DA. 1978; VOL. 47; NO 2; PP. 133-145; BIBL. 1 P. 1/2Article

The role of electrostatics in solute-solvent interactions with the continuumALAGONA, G; GHIO, C.Journal of molecular structure. Theochem. 1992, Vol 256, pp 187-216, issn 0166-1280Article

Monte Carlo simulation studies of the solvation of ions. III, The non intramolecularly H-bonded form of glycine zwitterionALAGONA, G; GHIO, C.Journal of molecular liquids. 1990, Vol 47, Num 1-3, pp 139-160, issn 0167-7322Article

THE CATALYTIC EFFECT OF BF₃ ON THE ELECTROPHILIC HYDROGEN EXCHANGE REACTION IN BENZENE. AN AB INITIO SCF MOLCAO STUDY ON THE SYSTEMS C₆H₆+HF AND C₆H₆+HBF₄.ALAGONA G; SCROCCO E; SILLA E et al.1977; THEOR. CHIM. ACTA; ALLEM.; DA. 1977; VOL. 45; NO 2; PP. 127-136; BIBL. 8 REF.Article

The effect of diffuse functions on minimal basis set superposition errors for H-bonded dimersALAGONA, G; GHIO, C.Journal of computational chemistry. 1990, Vol 11, Num 8, pp 930-942, issn 0192-8651, 13 p.Article

Effect of counterpoise corrections on the components of the interaction energy in the formate-, acetate-, and phosphate-water dimers. A study of basis set effectsALAGONA, G; GHIO, C; TOMASI, J et al.Journal of physical chemistry (1952). 1989, Vol 93, Num 14, pp 5401-5410, issn 0022-3654, 10 p.Article

Basis set superposition errors and counterpoise corrections for some basis sets evaluated for a few X^-...M dimersALAGONA, G; GHIO, C; LATAJKA, Z et al.Journal of physical chemistry (1952). 1990, Vol 94, Num 6, pp 2267-2273, issn 0022-3654, 7 p.Article

Semiclassical models in theoretical chemistry: some results and future prospectsALAGONA, G; BONACCORSI, R; GHIO, C et al.Journal of molecular structure. 1986, Vol 135, pp 39-66, issn 0022-2860Article

The influence of the basis set on the evaluation of conformational energies for small organic solutes in aqueous solutionsALAGONA, G; BONACCORSI, R; GHIO, C et al.Journal of molecular structure. 1986, Vol 137, Num 3-4, pp 263-277, issn 0022-2860Article

The effect of «full» and «limited» counterpoise corrections with different basis sets on the energy and the equilibrium distance of hydrogen bonded dimersALAGONA, G; GHIO, C; CAMMI, R et al.International journal of quantum chemistry. 1987, Vol 32, Num 2, pp 207-226, issn 0020-7608Article

Simple model for the effect of Glu165→ Asp165: mutation on the rate of ctalysis in triose phosphate isomeraseALAGONA, G; GHIO, C; KOLLMAN, P. A et al.Journal of molecular biology. 1986, Vol 191, Num 1, pp 23-27, issn 0022-2836Article

Monte Carlo simulations of the solvation of the dimethyl phosphate anionALAGONA, G; GHIO, C; KOLLMAN, P. A et al.Journal of the American Chemical Society. 1985, Vol 107, Num 8, pp 2229-2239, issn 0002-7863Article

Molecular interactions in a homogeneous electric field: the (HF)₂ complexALAGONA, G; CAMMI, R; GHIO, C et al.Theoretica chimica acta. 1993, Vol 85, Num 1-3, pp 167-187, issn 0040-5744Article

Monte Carlo simulation studies of the solvation of ions. I: Acetate anion and methylammonium cationALAGONA, G; GHIO, C; KOLLMAN, P et al.Journal of the American Chemical Society. 1986, Vol 108, Num 2, pp 185-191, issn 0002-7863Article

Bifurcated vs. linear hydrogen bonds: dimethyl phosphate and formate anion interactions with waterALAGONA, G; GHIO, C; KOLLMAN, P et al.Journal of the American Chemical Society. 1983, Vol 105, Num 16, pp 5226-5230, issn 0002-7863Article

Appraisal of solvation effects on chemical functional groups: amides and esters in terms of transferable subgroup contributionsALAGONA, G; GHIO, C; IGUAL, J et al.Journal of the American Chemical Society. 1989, Vol 111, Num 9, pp 3417-3421, issn 0002-7863Article

The decomposition of the SCF interaction energy in hydrogen bonded dimers corrected for basis set superposition errors: an examination of the basis set dependenceALAGONA, G; GHIO, C; CAMMI, R et al.International journal of quantum chemistry. 1987, Vol 32, Num 2, pp 227-248, issn 0020-7608Article

Force field parameters for molecular mechanical simulation of dehydroamino acid residuesALAGONA, G; GHIO, C; PRATESI, C et al.Journal of computational chemistry. 1991, Vol 12, Num 8, pp 934-942, issn 0192-8651Article