Jacopo Tomasi

Jacopo Tomasi's AcademicInfluence.com Rankings

Jacopo Tomasi

Chemistry

#1100

World Rank

#1750

Historical Rank

Quantum Chemistry

#14

World Rank

#14

Historical Rank

chemistry Degrees

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Chemistry

Jacopo Tomasi's Degrees

PhD Chemistry University of California, Berkeley

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Jacopo Tomasi's Published Works

Number of citations in a given year to any of this author's works

Total number of citations to an author for the works they published in a given year. This highlights publication of the most important work(s) by the author

Published Works

Quantum mechanical continuum solvation models. (2005) (11376)
Electrostatic interaction of a solute with a continuum. A direct utilizaion of AB initio molecular potentials for the prevision of solvent effects (1981) (6477)
A new integral equation formalism for the polarizable continuum model: Theoretical background and applications to isotropic and anisotropic dielectrics (1997) (4939)
Molecular Interactions in Solution: An Overview of Methods Based on Continuous Distributions of the Solvent (1994) (3913)
Ab initio study of solvated molecules: A new implementation of the polarizable continuum model (1996) (2461)
Continuum solvation models: A new approach to the problem of solute’s charge distribution and cavity boundaries (1997) (2022)
Approximate evaluations of the electrostatic free energy and internal energy changes in solution processes (1982) (1803)
The IEF version of the PCM solvation method: an overview of a new method addressed to study molecular solutes at the QM ab initio level (1999) (1737)
A new definition of cavities for the computation of solvation free energies by the polarizable continuum model (1997) (1724)
Evaluation of Solvent Effects in Isotropic and Anisotropic Dielectrics and in Ionic Solutions with a Unified Integral Equation Method: Theoretical Bases, Computational Implementation, and Numerical Applications (1997) (1553)
Geometry optimization of molecular structures in solution by the polarizable continuum model (1998) (1214)
Ab initio study of ionic solutions by a polarizable continuum dielectric model (1998) (1182)
Geometries and properties of excited states in the gas phase and in solution: theory and application of a time-dependent density functional theory polarizable continuum model. (2006) (1055)
Electronic Molecular Structure, Reactivity and Intermolecular Forces: An Euristic Interpretation by Means of Electrostatic Molecular Potentials (1978) (1050)
Remarks on the use of the apparent surface charges (ASC) methods in solvation problems: Iterative versus matrix‐inversion procedures and the renormalization of the apparent charges (1995) (998)
Quantum Mechanical Continuum Solvation Models (2005) (744)
Polarizable Continuum Model (PCM) Calculations of Solvent Effects on Optical Rotations of Chiral Molecules (2002) (509)
Fast Evaluation of Geometries and Properties of Excited Molecules in Solution: A Tamm-Dancoff Model with Application to 4-Dimethylaminobenzonitrile (2000) (432)
Electrostatic interaction of a solute with a continuum. Improved description of the cavity and of the surface cavity bound charge distribution. (1987) (422)
Formation and relaxation of excited states in solution: a new time dependent polarizable continuum model based on time dependent density functional theory. (2006) (421)
Recent Advances in the Description of Solvent Effects with the Polarizable Continuum Model (1998) (329)
Molecular SCF Calculations for the Ground State of Some Three‐Membered Ring Molecules: (CH2)3, (CH2)2NH, (CH2)2NH2+, (CH2)2O, (CH2)2S, (CH)2CH2, and N2CH2 (1970) (311)
Excited states and solvatochromic shifts within a nonequilibrium solvation approach: A new formulation of the integral equation formalism method at the self-consistent field, configuration interaction, and multiconfiguration self-consistent field level (1998) (288)
Evaluation of the dispersion contribution to the solvation energy. A simple computational model in the continuum approximation (1989) (263)
Electronic excitation energies of molecules in solution: state specific and linear response methods for nonequilibrium continuum solvation models. (2005) (238)
Dispersion and repulsion contributions to the solvation energy: Refinements to a simple computational model in the continuum approximation (1991) (237)
Molecular properties in solution described with a continuum solvation model (2002) (225)
Conformational energy of glycine in aqueous solutions and relative stability of the zwitterionic and neutral forms. An ab initio study (1984) (192)
Second-Order Møller-Plesset Analytical Derivatives for the Polarizable Continuum Model Using the Relaxed Density Approach (1999) (187)
Electronic excitation energies of molecules in solution within continuum solvation models: investigating the discrepancy between state-specific and linear-response methods. (2005) (172)
Molecular Interactions in Solution: An Overview of Methods Based on Continuous Distributions of the Solvent. (1995) (162)
The ONIOM-PCM method: Combining the hybrid molecular orbital method and the polarizable continuum model for solvation. Application to the geometry and properties of a merocyanine in solution (2001) (156)
The electrostatic molecular potential as a tool for the interpretation of molecular properties (1973) (154)
On the performance of continuum solvation methods. A comment on "Universal approaches to solvation modeling". (2009) (153)
Structures and properties of electronically excited chromophores in solution from the polarizable continuum model coupled to the time-dependent density functional theory. (2009) (152)
How solvent controls electronic energy transfer and light harvesting. (2007) (150)
Nonequilibrium solvation: An ab initio quantum‐mechanical method in the continuum cavity model approximation (1993) (148)
PREDICTION OF THE PKA OF CARBOXYLIC ACIDS USING THE AB INITIO CONTINUUM-SOLVATION MODEL PCM-UAHF (1998) (143)
The molecular electrostatic potentials for the nucleic acid bases: Adenine, thymine, and cytosine (1972) (137)
Excitation energy transfer (EET) between molecules in condensed matter: a novel application of the polarizable continuum model (PCM). (2004) (135)
Theoretical chemistry in solution. Some results and perspectives of the continuum methods and in particular of the polarizable continuum model (1991) (132)
Ab initio evaluation of absorption and emission transitions for molecular solutes, including separate consideration of orientational and inductive solvent effects (1983) (121)
Analytical derivatives for molecular solutes. III. Hartree–Fock static polarizability and hyperpolarizabilities in the polarizable continuum model (1996) (117)
Analytical Hartree–Fock calculation of the dynamical polarizabilities α, β, and γ of molecules in solution (1996) (116)
An Integrated Effective Fragment—Polarizable Continuum Approach to Solvation: Theory and Application to Glycine (2002) (109)
Enhanced response properties of a chromophore physisorbed on a metal particle (2001) (103)
Analytical derivatives for molecular solutes. I. Hartree–Fock energy first derivatives with respect to external parameters in the polarizable continuum model (1994) (99)
Theoretical Study of the Photophysics of Adenine in Solution: Tautomerism, Deactivation Mechanisms, and Comparison with the 2-Aminopurine Fluorescent Isomer (2001) (98)
Theoretical investigations on the solvation process (1971) (98)
An attempt to bridge the gap between computation and experiment for nonlinear optical properties: Macroscopic susceptibilities in solution (2000) (97)
Electron correlation and solvation effects. I, Basic formulation and preliminary attempt to include the electron correlation in the quantum mechanical polarizable continuum model so as to study solvation phenomena (1991) (96)
Surface enhanced Raman scattering from a single molecule adsorbed on a metal particle aggregate: A theoretical study (2002) (96)
Modeling solvent effects on chiroptical properties. (2011) (94)
On the Calculation of Local Field Factors for Microscopic Static Hyperpolarizabilities of Molecules in Solution with the Aid of Quantum-Mechanical Methods (1998) (93)
Analytical free energy second derivatives with respect to nuclear coordinates: Complete formulation for electrostatic continuum solvation models (1999) (86)
Nonequilibrium solvation theory for the polarizable continuum model: A new formulation at the SCF level with application to the case of the frequency‐dependent linear electric response function (1995) (86)
Solvent Effects on Linear and Nonlinear Optical Properties of Donor−Acceptor Polyenes: Investigation of Electronic and Vibrational Components in Terms of Structure and Charge Distribution Changes (1998) (85)
Solvent effects on nuclear shieldings: continuum or discrete solvation models to treat hydrogen bond and polarity effects? (2001) (83)
N- versus O-proton affinities of the amide group: Ab initio electrostatic molecular potentials (1972) (83)
Glycine and alanine: a theoretical study of solvent effects upon energetics and molecular response properties (2000) (82)
Nuclear magnetic shieldings in solution: Gauge invariant atomic orbital calculation using the polarizable continuum model (1999) (80)
Analytical derivatives for molecular solutes. II. Hartree–Fock energy first and second derivatives with respect to nuclear coordinates (1994) (75)
Vibrational circular dichroism within the polarizable continuum model: a theoretical evidence of conformation effects and hydrogen bonding for (S)-(-)-3-butyn-2-ol in CCl4 solution (2002) (71)
SCF Minimal Basis Set Calculations and Exclusive Orbitals for CN−, HCN, N3−, HN3, NCO−, and HNCO (1968) (71)
Medium effects on the properties of chemical systems: An overview of recent formulations in the polarizable continuum model (PCM) (1999) (71)
On the Calculation of Infrared Intensities in Solution within the Polarizable Continuum Model (2000) (69)
The implementation of density functional theory within the polarizable continuum model for solvation (1994) (68)
Ab Initio Study of the Electronic Excited States in 4-(N,N-Dimethylamino)benzonitrile with Inclusion of Solvent Effects: The Internal Charge Transfer Process (2000) (67)
Ab initio molecular electrostatic potentials (1975) (66)
A polarizable continuum model for molecules at diffuse interfaces. (2004) (64)
The effects of solvation in the theoretical spectra of cationic dyes (2005) (64)
Analytical derivatives for geometry optimization in solvation continuum models. II. Numerical applications (1998) (63)
Free energy and entropy for inserting cavities in water: Comparison of Monte Carlo simulation and scaled particle theory results (1997) (63)
An improved iterative solution to solve the electrostatic problem in the polarizable continuum model (2001) (62)
Prediction of optical rotation using density functional theory: 6,8-dioxabicyclo[3.2.1]octanes (2000) (61)
How the environment controls absorption and fluorescence spectra of PRODAN: a quantum-mechanical study in homogeneous and heterogeneous media. (2008) (59)
An approximate expression of the electrostatic molecular potential in terms of completely transferable group contributions (1977) (59)
Theoretical study of guanine from gas phase to aqueous solution: role of tautomerism and its implications in absorption and emission spectra (2001) (59)
A second-order, quadratically convergent multiconfigurational self-consistent field polarizable continuum model for equilibrium and nonequilibrium solvation (2002) (58)
Group contributions to the electrostatic molecular potential (1976) (57)
Molecular SCF calculations for the ground state of some three-membered ring molecules: Cis and trans diaziridine, oxaziridine and the corresponding imminium ions (1971) (56)
Calculation and analysis of the harmonic vibrational frequencies in molecules at extreme pressure: methodology and diborane as a test case. (2012) (56)
Ab Initio Calculations of 17O NMR-Chemical Shifts for Water. The Limits of PCM Theory and the Role of Hydrogen-Bond Geometry and Cooperativity (2004) (55)
Models and modeling in theoretical chemistry (1988) (55)
Radiative and nonradiative decay rates of a molecule close to a metal particle of complex shape. (2004) (54)
Ab initio study of the amidic bond cleavage by hydroxide(1-) ion in formamide (1975) (54)
Towards the elaboration of a QM method to describe molecular solutes under the effect of a very high pressure (2008) (53)
Counterpoise corrections to the interaction energy components in bimolecular complexes (1985) (53)
A time-dependent polarizable continuum model: theory and application. (2005) (52)
Methylamines basicity calculations: in vacuo and in solution comparative analysis (1992) (52)
On the free energy changes of a solution in light absorption or emission processes (1983) (51)
Nonequilibrium formulation of infrared frequencies and intensities in solution: Analytical evaluation within the polarizable continuum model (2000) (51)
Ab initio effective pair potentials for simulations of the liquid state, based on the polarizable continuum model of the solvent (1992) (51)
Excitation energies of a molecule close to a metal surface (2002) (50)
An appraisal of solvation effects on chemical functional groups: The amidic and the esteric linkages (1990) (50)
Solute—solvent electrostatic interactions with non-homogeneous radial dielectric functions (1994) (48)
Theoretical Approach to the Calculation of Vibrational Raman Spectra in Solution within the Polarizable Continuum Model (2001) (47)
Solvent Effects on the Electronic Spectra: An Extension of the Polarizable Continuum Model to the ZINDO Method (2004) (46)
“Ab Initio” Calculation of the Quadrupole Coupling Constant of 14N in HCN, FCN, ClCN, HC2CN, CN−, OCN−, SCN− and the Examination of the Townes–Dailey Interpretation in Terms of Exclusive Orbitals (1969) (46)
Internal rotation potential energy for the glycine molecule in its zwitterionic and neutral forms. A comparison among several methods (1980) (45)
Medium effects on the properties of chemical systems: Electric and magnetic response of donor–acceptor systems within the polarizable continuum model (1999) (45)
Electron correlation and solvation effects. II. The description of the vibrational properties of a water molecule in a dielectric given by the application of the polarizable continuum model with inclusion of correlation effects (1991) (44)
On the evaluation of the solvent polarization apparent charges in the polarizable continuum model: A new formulation (1995) (44)
Hydration shell structure of the calcium ion from simulations with ab initio effective pair potentials (1994) (43)
On a semiclassical interpretation of inter‐ and intramolecular interactions (1984) (41)
Theoretical evaluation of Raman spectra and enhancement factors for a molecule adsorbed on a complex-shaped metal particle (2001) (41)
Correction of cavity‐induced errors in polarization charges of continuum solvation models (1998) (41)
Minimal‐Basis‐Set LCAO–SCF–MO Calculations for the Ground State of O3, NO2–, NOF, and OF2 Molecules (1968) (39)
Quantum mechanical studies of environmental effects on biomolecules (1974) (39)
Modern Theories of Continuum Models (2007) (38)
Free energies and structures of hydrated cations, based on effective pair potentials (1995) (37)
Theoretical study of reaction mechanisms for the ketonization of vinyl alcohol in gas phase and aqueous solution (1987) (37)
Selected features of the polarizable continuum model for the representation of solvation (2011) (37)
Theoretical study of the SN2 reaction of Cl−(H2O)+CH3Cl using our own N-layered integrated molecular orbital and molecular mechanics polarizable continuum model method (ONIOM, PCM) (2004) (36)
The effect of «full» and «limited» counterpoise corrections with different basis sets on the energy and the equilibrium distance of hydrogen bonded dimers (1987) (36)
Solvent polarity scales revisited: a ZINDO-PCM study of the solvatochromism of betaine-30 (2006) (36)
On the effect of Pauli repulsion and dispersion on static molecular polarizabilities and hyperpolarizabilities in solution (1998) (35)
A quantum mechanical polarizable continuum model for the calculation of resonance Raman spectra in condensed phase (2007) (35)
Solvation dynamics in acetonitrile: a study incorporating solute electronic response and nuclear relaxation. (2005) (35)
A theoretical model of solvation in continuum anisotropic dielectrics (1995) (34)
The protonation of three-membered ring molecules Theab initio SCF versus the electrostatic picture of the proton approach (1973) (33)
Dispersion and repulsion contributions to the solvation free energy: Comparison of quantum mechanical and classical approaches in the polarizable continuum model (2006) (33)
Theoretical investigations on the solvation process (1972) (32)
ASPECTS OF ELECTROPHILIC BROMINATION OF ALKENES IN SOLUTION. THEORETICAL CALCULATION OF ATOMIC CHARGES IN BROMONIUM IONS (1994) (32)
On the ab initio evaluation of the solvent shift of electronic absorption spectra (1981) (32)
Structure versus solvent effects on nonlinear optical properties of push-pull systems: a quantum-mechanical study based on a polarizable continuum model. (2009) (31)
Use of the Electrostatic Potential as a Guide to Understanding Molecular Properties (1981) (31)
The Cotton–Mouton effect of furan and its homologues in the gas phase, for the pure liquids and in solution (2003) (31)
The influence of the basis set on the evaluation of conformational energies for small organic solutes in aqueous solutions (1986) (31)
Structure-activity relationships of phenethylamine. a comparison of quantum mechanical SCF "Ab initio" and semiempirical calculations. (1975) (30)
Theoretical determination of the gibbs energy of solution and transfer between immiscible solvents, with comments on the dynamics of phase transfer (1990) (30)
Analysis of the Opposite Solvent Effects Caused by Different Solute Cavities on the Metal−Water Distance of Monoatomic Cation Hydrates (2002) (30)
The protonation of organic molecules: electrostatic versus SCF CNDO calculations for three-membered ring molecules (1973) (30)
Ab Initio Study of the SN2 Reaction CH3Cl + Cl- → Cl- + CH3Cl in Supercritical Water with the Polarizable Continuum Model (1997) (29)
Refinements on solvation continuum models: Hydrogen-bond effects on the OH stretch in liquid water and methanol (2000) (29)
Solvent Effects on trans/gauche Conformational Equilibria of Substituted Chloroethanes: a Polarizable Continuum Model Study (2001) (29)
Electron correlation and solvation effects (1991) (29)
A representation of the polarization term in the interaction energy between a molecule and a point-like charge (1976) (28)
Electronic and vibrational dynamic solvent effects on Raman spectra (2001) (28)
Quantum mechanical calculations coupled with a dynamical continuum model for the description of dielectric relaxation: Time dependent Stokes shift of coumarin C153 in polar solvents (2003) (28)
The electrostatic molecular potential for imidazole, pyrazole, oxazole and isoxazole (1972) (27)
Importance of water in aldol condensation reactions of acetaldehyde (1994) (27)
Double‐ζ LCAO SCF MO Calculations for NO2 and OF2 (1968) (27)
Semiclassical models in theoretical chemistry. Some results and future prospects (1986) (27)
The Effect of Intramolecular Interactions on the Transferability Properties of Localized Descriptions of Chemical Groups (1980) (27)
Molecular orbital studies on the mechanism of drug-receptor interaction. 1. Adrenergic drugs. Conformation and reactivity of isoproterenol and 1-(p-nitrophenyl)-2-isopropylaminoethanol. (1974) (26)
The decomposition of the SCF interaction energy in hydrogen bonded dimers corrected for basis set superposition errors: An examination of the basis set dependence (1987) (26)
Effect of counterpoise corrections on the components of the interaction energy in the formate-, acetate-, and phosphate-water dimers: a study of basis set effects (1989) (26)
Lifetimes of electronic excited states of a molecule close to a metal surface (2003) (26)
DefPol: New procedure to build molecular surfaces and its use in continuum solvation methods (1998) (25)
On the ab initio geometry optimization of molecular solutes (1991) (25)
Analytical expressions of the free energy derivatives for molecules in solution. Application to the geometry optimization (1995) (24)
Introduction of solvent effects in the electrostatic recognition of biological receptors (1988) (24)
The evaluation of nonadiabatic matrix elements. A comparison of different approximations applied to LiH X—A 1Σ+ (1980) (24)
Decomposition of the interaction energy with counterpoise corrections to the basis set superposition error for dimers in solution. Method and application to the hydrogen fluoride dimer (1988) (24)
Decomposition of the interaction energy between metal cations and water or ammonia with inclusion of counterpoise corrections to the interaction energy terms (1989) (24)
The influence of the solvent on the conformational energy differences due to the anomeric effect (1991) (23)
Effective generation of molecular cavities in polarizable continuum model by DefPol procedure (1999) (23)
Nonempirical investigations on the azomethine group. 1. The effect of the conjugation with a phenyl ring. A comparison of the electronic structure of the ground and lowest excited states in benzaldimine and N-phenylformaldimine (1977) (23)
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 (1998) (23)
An approximate expression of the electrostatic molecular potential for benzenic compounds (1979) (22)
Towards a unified view of the description of internal and external fields acting on chemical functional groups (1988) (22)
Multipole expansions of the electrostatic molecular potential (1974) (22)
Variation of surface partition in GEPOL: effects on solvation free energy and free-energy profiles (1998) (22)
n-Alkyl alcohols at the water/vapour and water/benzene interfaces: a study on phase transfer energies (2000) (22)
A simple model for molecular vibrations in solution: Application to hydrogen fluoride and its dimer in polar and non-polar solvents (1987) (21)
Basis set superposition errors and counterpoise corrections for some basis sets evaluated for a few X-.cntdot..cntdot..cntdot.M dimers (1990) (21)
Counterpoise corrections to the evaluation of the bimolecular interaction energy components (1986) (21)
A Symmetry adapted tessellation of the GEPOL surface: applications to molecular properties in solution (2001) (21)
Molecular reactivity in solution. Modelling of the effects of the solvent and of its stochastic fluctuation on an SN2 reaction (1992) (21)
Time‐dependent variational principle for nonlinear Hamiltonians and its application to molecules in the liquid phase (1996) (21)
Counterpoise corrections to the components of bimolecular energy interactions: An examination of three methods of decomposition (1986) (21)
SCF wavefunction for the ground state of CN− and the change of the correlation energy in some simple protonation processes (1969) (20)
Cavity field effects within a polarizable continuum model of solvation: Application to the calculation of electronic circular dichroism spectra of R‐(+)‐3‐methyl‐cyclopentanone (2011) (20)
A new formulation of the PCM solvation method: PCM-QINTn (1997) (20)
Metal ion interactions with water and ammonia (1989) (20)
Evaluation of dispersion—repulsion contributions to the solvation energy. Calibration of the uniform approximation with the aid of RISM calculations (1993) (19)
Solvent and vibrational effects on molecular electric properties. Static and dynamic polarizability and hyperpolarizabilities of urea in water (1998) (19)
A computational ab-initio model for the evaluation of thermodynamic functions for solvent transfer processes. (1990) (19)
Appraisal of solvation effects on chemical functional groups: amides and esters in terms of transferable subgroup contributions (1989) (19)
The properties of the metal complex hydrides (1979) (19)
An ab initio time-dependent Hartree–Fock study of solvent effects on the polarizability and second hyperpolarizability of polyacetylene chains within the polarizable continuum model (1998) (19)
Structural deformations of the DNA double helix in the first stages of DNA transcription studied with a simple model (1986) (18)
The effect of the solvent in electronic transitions: some recent developments in the continuum model (1984) (18)
Configuration-interaction calculations for the ground state of OF2, NO2−, CN−: Canonical orbitals and exclusive orbitals (1969) (17)
Ab initio study of the photodissociation of nitrosoalkanes and nitrosamines (1985) (17)
Solvent effects on vibrational modes: ab-initio calculations, scaling and solvent functions with applications to the carbonyl stretch of dialkyl ketones (2001) (17)
Cationic dye dimers: a theoretical study (2007) (17)
MEP: a tool for interpretation and prediction. From molecular structure to solvation effects (1996) (17)
Chemical reactions in solution: modelling of the delay of solvent synchronism (dielectric friction) along the reaction path of an SN2 reaction (1993) (17)
On a possible catalytic effect of water on some nucleophilic substitution reactions in “Inert” solvents (1978) (17)
Dependence of the electrostatic molecular potential upon the basis set and the method of calculation of the wave function. Case of the ground 3A1(π π*) and 1A1(π π*) states of formaldehyde (1978) (16)
Applications of the basic polarizable continuum model. A study of the vibrational properties of diatomic solutes (1990) (16)
INTEGRAL EQUATION METHODS FOR MOLECULAR SCALE CALCULATIONS IN THE LIQUID PHASE (1999) (16)
A Reappraisal of the Hydrogen Bonding Interaction Obtained by Combining Energy Decomposition Analyses and Counterpoise Corrections (1988) (16)
Exceptionally low charge trapping enables highly efficient organic bulk heterojunction solar cells (2020) (15)
On the use of a MO polarized basis for the analysis of the interaction energy in molecular interactions: Application to amine complexes (1983) (15)
On the conformation of bipyridine dications and cation radicals (1986) (15)
Solvent effects on static and dynamic polarizability and hyperpolarizabilities of acetonitrile (1997) (15)
Noncovalent interactions of medium strength. A revised interpretation and examples of its applications (1989) (15)
Theoretical treatment of electrophilic reactivity in nitroxides and ketyl radicals through ab-initio molecular electrostatic potentials (1975) (15)
Influence of a liquid-liquid phase boundary on the energetics of a molecular solute (1990) (14)
Solvent effects on the internal rotation of neutral and protonated glyoxal (1996) (14)
Preferential solvation of Ca2+ in aqueous solutions containing ammonia: A molecular dynamics study (2002) (14)
Nonempirical study of the structure and stability of beryllium, magnesium, and calcium borohydrides (1991) (14)
The catalytic effect of BF3 on the electrophilic hydrogen exchange reaction in benzene (1977) (14)
The mechanism of carbonyl reduction by LiBH4: An ab initio investigation (1982) (13)
Electric and magnetic properties of LiH molecule according to Hartree-Fock perturbation theory (1970) (13)
Molecular Interactions and Inclusion Phenomena in Substituted β-Cyclodextrins. Simple Inclusion Probes: H2O, C, CH4, C6H6, NH4+, HCOO− (1998) (13)
Ab-initio calculations and semiempirical corrections to obtain enthalpies of formation of hydrocarbons through isodesmic reactions (1995) (12)
Energy and energy derivatives for molecular solutes: Perspectives of application to hybrid quantum and molecular methods (1996) (12)
From Molecular Electrostatic Potentials to Solvation Models and Ending with Biomolecular Photophysical Processes (2010) (12)
A preliminary report on a quantum-mechanical model for the energetics of a solute at the surface separating two immiscible liquid phases (1989) (12)
Neutral organic lewis acids of π type (1986) (12)
The Cotton–Mouton effect of gaseous N2, CO, CO2, N2O, OCS and CS2: a density functional approach to high-order mixed electric and magnetic properties (2001) (12)
Modelling vibrational coupling in DNA oligomers: a computational strategy combining QM and continuum solvation models (2012) (12)
A theoretical description of thetrans-cis conversion in the lowest excited states of diimide (1977) (12)
On the acidic properties of compounds with CC or NN electrophilic double bonds (1986) (11)
Cavitation and Electrostatic Free Energy for Molecular Solutes in Liquid Crystals (1996) (11)
Degenerate Lithium-Hydrogen Exchange Reactions: An Alternative Mechanism for Metalation of CH4 in Gas Phase and Tetrahydrofuran Solution (1998) (11)
On the Use of the Electrostatic Molecular Potential in Theoretical Investigations on Chemical Reactivity (1979) (11)
New developments in the symmetry‐adapted algorithm of the Polarizable Continuum Model (2004) (11)
The mechanism of carbonyl reduction by LiBH4: An ab initio investigation with inclusion of solvent effects (1983) (10)
Electronic structure of friedel crafts catalysts BF3+HF (1975) (10)
Structure and tautomerism of maleic hydrazide (1991) (10)
Tuning of NMR and EPR parameters by vibrational averaging and environmental effects: an integrated computational approach (2013) (10)
Calculation of nonlinear optical susceptibilities of pure liquids within the Polarizable Continuum Model: the effect of the macroscopic nonlinear polarization at the output frequency (2003) (10)
An interpretation of the nuclear quadrupole coupling constant for the HCl molecule on the basis of an “ab initio” calculation (1964) (10)
The theoretical study of predissociation in diatomics. the case of the O2 B' 3Σ−u state (1979) (10)
Electron correlation and relative energetic characteristics of complex hydrides of light elements. I. Beryllohydrides (1984) (9)
Theoretical Study of the Proton Transfer between Water and [FeH(CO)4]- in Aqueous Solution and Relevance to the Water-Gas Shift Reaction Catalyzed by Iron Pentacarbonyl in the Condensed Phase (2001) (9)
Description and interpretation of molecular phenomena in solution, using effective Hamiltonian operators related to continuous solvent distributions (1991) (9)
Computational Modelling of the Solvent Effects on Molecular Properties: An Overview of the Polarizable Continuum Model (PCM) Approach (2003) (9)
Correction of cavity-induced errors in polarization charges of continuum solvation models (1998) (9)
SCF and configuration interaction calculations of some properties of LiH molecule in its ground state (1970) (9)
A conformational basis for the description of the thermal E/Z isomerization of aromatic azo and azomethine compounds (1987) (8)
Modelling of β-Cyclodextrin with L-α-Aminoacids Residues (1999) (8)
Atomic orbitals with angularly dependent Z eff to be used in molecular orbitals calculations (1961) (8)
Semiclassical Interpretation of Intramolecular Interactions (1991) (8)
Quantum-mechanical studies of environmental effects on biomolecules. I. Hydration of formamide. (2009) (8)
Infrared linear dichroism in stretched films: Quantum mechanical approach within the polarizable continuum model (2005) (8)
Prediction of solvent effects on vibrational absorption intensities and Raman activities in solution within the polarizable continuum model: A study on push-pull molecules (2003) (8)
The effect of substitution on the properties of a chemical group (1978) (8)
A theoreticalab initio study of the reaction of formation of 2-fluoroethanol from oxirane and HF (1979) (8)
Quantum Mechanics/Molecular Mechanics (QM/MM) (2002) (7)
Studying SERS from Metal Nanoparticles and Nanoparticles Aggregates with Continuum Models (2006) (7)
On the use of potential derived (PD) atomic charges for the evaluation of solvation free energy (1993) (7)
On the direct calculation of the time evolution of excited molecular states in the presence of nonadiabatic interactions (1978) (7)
Self-consistent Reaction Field Methods (2002) (7)
Response of Scalar Fields and Hydrogen Bonding to Excited-State Molecular Solvation of Carbonyl Compounds. (2008) (7)
Molecular interactions in a homogeneous electric field: the (HF)2 complex (1993) (6)
Cavity and reaction field: “robust” concepts. Perspective on “Electric moments of molecules in liquids” (2000) (6)
Description of the solvent effects for large molecules: a linear scaling procedure (2001) (6)
Roto-electronic and spin-orbit couplings in the predissociation of HNO. A theoretical calculation (1980) (6)
Extending the polarizable continuum model to effective ab initio pair potentials in multicomponent solutions: A test on calcium-water and calcium-ammonia potentials (2002) (6)
Modelling of molecular interactions and inclusion phenomena in substituted β‐cyclodextrin: From simple probes to proteins (1999) (6)
The effect of substitution on the properties of a chemical group (1980) (6)
The use of the electrostatic molecular potential in quantum pharmacology. I. Ab initio results (2009) (5)
Alternative paths in the ring opening of oxadiaziridine: The diimide N-oxide versus the oxodiimide rearrangement (1978) (5)
Quantum Mechanical Models for Reactions in Solution (2002) (5)
Azoxy compounds and oxadiaziridines. An ab initio study of the ring closure reactions and the cis-trans isomerizations (1977) (5)
Toward an effective and reliable representation of solvent effects in the study of biochemical systems (1999) (5)
The Effects of the Crystal Lattice on the Electronic Distribution of the Nitrite Ion in the Ferroelectric Phase of Na2NO2 (1976) (5)
Excitonic splitting in conjugated molecular materials: A quantum mechanical model including interchain interactions and dielectric effects (2004) (5)
Proton and lithium cation interactions with hydrogen sulfide and hydrogen persulfide (1989) (5)
The cis—trans thermal and photochemical interconversion mechanism in the dimide N-oxide. A comparison of the results obtainable with different ab initio calculation techniques (1977) (4)
Quantum Cluster Theory for the Polarizable Continuum Model (PCM) (2015) (4)
An analysis of the interaction energy in some SN2 reactions (1982) (4)
Quantum Chemistry: The New Frontiers (1996) (4)
The Extramolecular Electrostatic Potential. An Indicator of the Chemical Reactivity (1991) (4)
A preliminary ab initio investigation of the fate of the oxirane cation after vertical ionization of the oxirane molecule (1980) (4)
Torsional barriers and the electronic spectrum of nitrosomethane (1979) (4)
Contracted and uncontracted oscillator orbitals in CI calculations on two electron systems (1972) (4)
The mechanism of addition to a CN triple bond. An ab initio study of the first stages of the stephen, gatterman and Houben—Hoesch reactions (1982) (4)
Molecules in solution (2003) (4)
Analysis of the interaction energy in the Cu+-H2O and Cl−-H2O systems, with CP corrections to the BSSE of the separate terms, and MC simulations of the aqueous systems with and without CP corrections (1992) (4)
DFT Calculation of Deuterium Quadrupolar Tensor in Crystal Anthracene (2006) (3)
Errata: On the calculation of infrared intensities in solution within the Polarizable ContinuumModel (2002) (3)
Solvation energy with the ab-initio PCM-QINT method: tautomeric equilibria 1 Dedicated to Professor (1998) (3)
Original paperTheoretical description of the conformation and the tautomerism of progabideDescription théorique de la conformation et de la tautomérie du progabide (1990) (3)
Theoretical description of the conformation and the tautomerism of progabide (1990) (3)
The Electrostatic Potential of the First Singlet and Triplet Excited States of Thymine (1974) (3)
Simple theoretical models for biochemical systems, with applications to DNA (1985) (3)
Modelling of the 3-D structure of IFN-alpha-k and characterization of its surface molecular properties. (1997) (3)
Properties of Excited States of Molecules in Solution Described with Continuum Solvation Models (2009) (3)
Additivity and non-additivity effects in the conformational changes of 1,2-ethanediol diformatein vacuo and in solution.Ab-initio and molecular mechanics descriptions (1992) (3)
STRUCTURE‐ACTIVITY RELATIONSHIPS OF PHENETHYLAMINE, A COMPARISON OF QUANTUM MECHANICAL SCF ′AB INITIO′ AND SEMIEMPIRICAL CALCULATIONS (1975) (2)
A simple solvent model for electron transfer reactions. (1994) (2)
Towards a comprehensive theory of lyoluminescence in alkali halide crystals: Some results and some perspectives for future research (1982) (2)
Erratum to: Theoretical evaluation of Raman spectra and enhancement factors for a molecule adsorbed on a complex-shaped metal particle [Chem. Phys. Lett. 342 (2001) 135–140] (2002) (2)
Interactions in Solvents and Solutions (2000) (2)
Learning from the past: a personal view on the perspectives of quantum computational chemistry (2009) (2)
H2 Molecule Studied by an Atomic Orbital with Angularly Dependent Zeff (1964) (1)
The modeling and simulation of the liquid phase (2003) (1)
Non-covalent interactions in bimolecular up to mesoscopic systems (1990) (1)
Solvation response in water: a study based on molecular dynamics simulations and quantum mechanical calculations (2005) (1)
Conformation and Reactivity of Two ß-Adrenergic Drugs: INPEA and Isoproterenol (1974) (1)
The effect of substitution on the properties of a chemical group (1980) (1)
An ab initio SCRF continuum study of the Lewis acid complexation of esters (1996) (1)
Prediction of pKa Using ab-initioContinuum Solvation Quantum Chemistry. I.Application of PCM-UATM for CarboxylicAcids (1998) (1)
Three‐Center‐Expansion SCF MO for H2 (1966) (1)
A combination of a hybrid QM/MM method for large molecules with the continuum solvation method. (1997) (0)
Graphical description on the solute surface of the solvation energy and solvent transfer energy (1989) (0)
Chapter 8 Systems in Solution (0)
On the importance of quinone-quinonemethide tautomerism for dopamine action. (1986) (0)
A theoreticalab initio study of the reaction of formation of 2-fluoroethanol from oxirane and HF (1979) (0)
A SYMPOSIUM ON POTENTIAL-ENERGY SURFACES AND ORGANIC-REACTION PATHS WAS HELD AT THE UNIVERSITY-OF-OXFORD ON THE 15TH, 16TH AND 17TH DECEMBER 1993 - GENERAL DISCUSSION (1994) (0)
MOLECULAR ORBITAL STUDIES ON THE MECHANISM OF DRUG-RECEPTOR INTERACTION PART 1, ADRENERGIC DRUGS, CONFORMATION AND REACTIVITY OF ISPROTERENOL AND 1-(P-NITROPHENYL)-2-ISOPROPYLAMINOETHANOL (1974) (0)
Systems in Solution (2003) (0)
Review Article Modeling Solvent Effects on Chiroptical Properties (2011) (0)
THE MECHANISM OF ADDITION TO A CN TRIPLE BOND. AN AB INITIO STUDY OF THE FIRST STAGES OF THE STEPHEN, GATTERMANN AND HOUBEN-HOESCH REACTIONS (1983) (0)
Effective generation of molecular cavities in polarizable continuum model by DefPol procedure RID E-4986-2010 RID C-3671-2008 (1999) (0)
Publisher’s Note: “A time-dependent polarizable continuum model: Theory and application” [J. Chem. Phys. 122, 154501 (2005)] (2005) (0)
Theoretical study of the internal rotation in neutral and protonated glyoxal: From gas phase to aqueous solution (2008) (0)
From Molecular ElectrostaticPotentials to Solvation Models and Ending with Biomolecular PhotophysicalProcesses, in Quantum Biochemistry (2010) (0)
On the scientific autonomy of molecular graphics (1991) (0)
Acidic Properties of Compounds with C = C or N = N Electrophilic Double Bonds. (1986) (0)
Autobiography of Jacopo Tomasi. (2015) (0)
Analytical Hartree-Fock Calculation of Dynamical Polarizabilities alpha, beta and gamma of Molecules in Solutions, (1996) (0)
Electron correlation and relative energy characteristics in nonempirical calculations of complex beryllohydrides of light elements (1987) (0)
A THEORETICAL AB INITIO STUDY OF THE REACTION OF FORMATION OF 2-FLUOROETHANOL FROM OXIRANE AND HYDROFLUORIC ACID (1979) (0)
Interactions in Solvents and Solutions. Solvents and Solutions as Assemblies of Interacting Molecules (2003) (0)
Ab initio study of the SN@ reaction CH3Cl+CL- -> Cl- + CH3Cl in supercritical water with the PCM model (1997) (0)
Quantum Chemical Calculations on the Enolimine‐Ketoenamine Tautomerism (2010) (0)
Degenerate lithium-hydrogen exchange reactions: An alternative mechanism for metallation of CH{sub 4} (1996) (0)
Remembering Eolo Scrocco (2012) (0)
Conformational structure of bipyridine radical cations (1987) (0)
S 1 Supporting information for : Pd ( II ) and Ni ( II ) complexes featuring a “ phosphasalen ” ligand : synthesis and DFT study (2011) (0)
8 Interactions in Solvents and Solutions (2001) (0)

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