Sfoglia per Autore
Energy and energy derivatives for molecular solutes: Perspectives of application to hybrid quantum and molecular methods RID E-4986-2010
1996-01-01 Cammi, R; Cossi, M; Mennucci, Benedetta; Pomelli, CHRISTIAN SILVIO; Tomasi, J.
A new formulation of the PCM solvation method: PCM-QINTn RID E-4986-2010
1997-01-01 Pomelli, CHRISTIAN SILVIO; Tomasi, J.
Ab initio study of the S(N)2 reaction CH3Cl+Cl-->Cl-+CH3Cl in supercritical water with the polarizable continuum model RID E-4986-2010
1997-01-01 Pomelli, CHRISTIAN SILVIO; Tomasi, J.
Theoretical study on the thermodynamics of the elimination of formic acid in the last step of the hydrogenation of CO2 catalyzed by rhodium complexes in the gas phase and supercritical CO2 RID E-4986-2010 RID A-6155-2009
1998-01-01 Pomelli, CHRISTIAN SILVIO; Tomasi, J; Sola, M.
ecent Advances in the Description of Solvent Effects with the Polarizable Continuum Model
1998-01-01 C., Amovilli; V., Barone; R., Cammi; E., Cancs; M., Cossi; Mennucci, Benedetta; Pomelli, CHRISTIAN SILVIO; J., Tomasi
Quantum Mechanics/Molecular Mechanics (QM/MM)
1998-01-01 Jacopo, Tomasi; Pomelli, CHRISTIAN SILVIO
Solvation energy with the ab-initio PCM-QINT method: tautomeric equilibria RID E-4986-2010
1998-01-01 Pomelli, CHRISTIAN SILVIO; Tomasi, J.
DefPol: New procedure to build molecular surfaces and its use in continuum solvation methods RID E-4986-2010
1998-01-01 Pomelli, CHRISTIAN SILVIO; Tomasi, J.
Variation of surface partition in GEPOL: effects on solvation free energy and free-energy profiles RID E-4986-2010
1998-01-01 Pomelli, CHRISTIAN SILVIO; Tomasi, J.
Recent Advances in the Description of Solvent Effects with the Polarizable Continuum Model
1999-01-01 Amovilli, Claudio; Barone, V.; Cammi, R.; Cances, E.; Cossi, M.; Mennucci, Benedetta; Pomelli, CHRISTIAN SILVIO; Tomasi, Iacopo
Toward an effective and reliable representation of solvent effects in the study of biochemical systems RID C-3671-2008 RID E-4986-2010
1999-01-01 Rega, N; Cossi, M; Barone, V; Pomelli, CHRISTIAN SILVIO; Tomasi, J.
Recent advances in the description of solvent effects with the polarizable continuum model RID C-3671-2008 RID E-4986-2010
1999-01-01 Amovilli, Claudio; Barone, V; Cammi, R; Cances, E; Cossi, M; Mennucci, Benedetta; Pomelli, CHRISTIAN SILVIO; Tomasi, J.
Effective generation of molecular cavities in polarizable continuum model by DefPol procedure RID E-4986-2010 RID C-3671-2008
1999-01-01 Pomelli, CHRISTIAN SILVIO; Tomasi, J; Cossi, M; Barone, V.
n-alkyl alcohols at the water/vapour and water/benzene interfaces: a study on phase transfer energies RID A-1614-2009 RID E-4986-2010
2000-01-01 Frediani, L; Pomelli, CHRISTIAN SILVIO; Tomasi, J.
Description of the solvent effects for large molecules: a linear scaling procedure RID E-4986-2010
2001-01-01 Pomelli, CHRISTIAN SILVIO; Tomasi, J.
A symmetry adapted tessellation of the GEPOL surface: Applications to molecular properties in solution RID E-4986-2010
2001-01-01 Pomelli, CHRISTIAN SILVIO; Tomasi, J; Cammi, R.
An improved iterative solution to solve the electrostatic problem in the polarizable continuum model RID E-4986-2010 RID C-3671-2008
2001-01-01 Pomelli, CHRISTIAN SILVIO; Tomasi, J; Barone, V.
Self-assembly of nickel(II) complexes of new bis-bidentate Schiff base ligands RID E-4986-2010
2001-01-01 Carbonaro, Laura; Isola, M; Liuzzo, V; Marchetti, Fabio; Balzano, Federica; Pomelli, CHRISTIAN SILVIO; Raffaelli, A.
Reactivity of homoallylic substituted adamantylideneadamantanes with bromine. Substituent effects on the stability of the ionic and nonionic intermediates
2002-01-01 Chiappe, Cinzia; De Rubertis, A; Jaber, A; Lenoir, D; Wattenbach, C; Pomelli, CHRISTIAN SILVIO
Reactivity of homoallylic substituted adamantylideneadamantanes with bromine. Substituent effects on the stability of the ionic and nonionic intermediates RID A-2996-2011 RID E-4986-2010
2002-01-01 Chiappe, Cinzia; De Rubertis, A; Jaber, A; Lenoir, D; Wattenbach, C; Pomelli, CHRISTIAN SILVIO
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