J. Tomasi

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Ab initio evaluation of absorption and emission transitions for molecular solutes, including separate consideration of orientational and inductive solvent effects

R. Bonaccorsi, R. Cimiraglia, J. Tomasi, 1983 .

An Integrated Effective Fragment—Polarizable Continuum Approach to Solvation: Theory and Application to Glycine

Jacopo Tomasi, Mark S. Gordon, Benedetta Mennucci, 2002 .

Quantum mechanical continuum solvation models.

J. Tomasi, B. Mennucci, R. Cammi, 2005, Chemical reviews.

Ab initio study of solvated molecules: A new implementation of the polarizable continuum model

J. Tomasi, V. Barone, M. Cossi, 1996 .

An ab initio SCRF continuum study of the Lewis acid complexation of esters

F. J. Luque, J. Tomasi, M. Cossi, 1996 .

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

J. Tomasi, E. Cancès, B. Mennucci, 1999 .

On the performance of continuum solvation methods. A comment on "Universal approaches to solvation modeling".

F. J. Luque, J. Tomasi, M. Orozco, 2009, Accounts of chemical research.

Electrostatic interaction of a solute with a continuum. A direct utilizaion of AB initio molecular potentials for the prevision of solvent effects

J. Tomasi, S. Miertus, E. Scrocco, 1981 .

Glycine and alanine: a theoretical study of solvent effects upon energetics and molecular response properties

Jacopo Tomasi, Benedetta Mennucci, Lorenzo Gontrani, 2000 .

Quantum Mechanical Models for Reactions in Solution

J. Tomasi, M. Cossi, B. Mennucci, 2002 .

PREDICTION OF THE PKA OF CARBOXYLIC ACIDS USING THE AB INITIO CONTINUUM-SOLVATION MODEL PCM-UAHF

Jacopo Tomasi, Vincenzo Barone, Gerrit Schüürmann, 1998 .

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

Jacopo Tomasi, Benedetta Mennucci, Thom Vreven, 2001 .

Ab initio study of ionic solutions by a polarizable continuum dielectric model

J. Tomasi, V. Barone, M. Cossi, 1998 .

Theoretical study of reaction mechanisms for the ketonization of vinyl alcohol in gas phase and aqueous solution

R. Bonaccorsi, J. Tomasi, J. Bertrán, 1987 .

Solvent effects on vibrational modes: ab-initio calculations, scaling and solvent functions with applications to the carbonyl stretch of dialkyl ketones

J. Tomasi, C. Cappelli, C. O. D. Silva, 2001 .

The implementation of density functional theory within the polarizable continuum model for solvation

J. Tomasi, A. Fortunelli, 1994 .

Solvation response in water: a study based on molecular dynamics simulations and quantum mechanical calculations

J. Tomasi, A. Tani, F. Ingrosso, 2005 .

Theoretical investigations on the solvation process

G. Alagona, R. Cimiraglia, J. Tomasi, 1972 .

On the free energy changes of a solution in light absorption or emission processes

R. Bonaccorsi, R. Cimiraglia, J. Tomasi, 1983 .

Importance of water in aldol condensation reactions of acetaldehyde

J. Tomasi, E. Coitiño, O. Ventura, 1994 .

SCF Minimal Basis Set Calculations and Exclusive Orbitals for CN−, HCN, N3−, HN3, NCO−, and HNCO

R. Bonaccorsi, J. Tomasi, E. Scrocco, 1968 .

Theoretical Study of the Photophysics of Adenine in Solution: Tautomerism, Deactivation Mechanisms, and Comparison with the 2-Aminopurine Fluorescent Isomer

Jacopo Tomasi, Benedetta Mennucci, J. Tomasi, 2001 .

Nonequilibrium formulation of infrared frequencies and intensities in solution: Analytical evaluation within the polarizable continuum model

J. Tomasi, B. Mennucci, S. Corni, 2000 .

Analytical derivatives for molecular solutes. II. Hartree–Fock energy first and second derivatives with respect to nuclear coordinates

Jacopo Tomasi, Roberto Cammi, J. Tomasi, 1994 .

Towards the elaboration of a QM method to describe molecular solutes under the effect of a very high pressure

J. Tomasi, B. Mennucci, R. Cammi, 2008 .

Modern Theories of Continuum Models

J. Tomasi, M. Frisch, E. Cancès, 2007 .

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

J. Tomasi, M. Cossi, B. Champagne, 1998 .

Solvation energy with the ab-initio PCM-QINT method: tautomeric equilibria 1 Dedicated to Professor

J. Tomasi, C. Pomelli, 1998 .

Energy and energy derivatives for molecular solutes: Perspectives of application to hybrid quantum and molecular methods

J. Tomasi, M. Cossi, C. Pomelli, 1996 .

Solute—solvent electrostatic interactions with non-homogeneous radial dielectric functions

J. Tomasi, M. Cossi, B. Mennucci, 1994 .

SCF and configuration interaction calculations of some properties of LiH molecule in its ground state

J. Tomasi, G. Arrighini, C. Guidotti, 1970 .

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

J. Tomasi, B. Mennucci, R. Cammi, 1998 .

Preferential solvation of Ca2+ in aqueous solutions containing ammonia: A molecular dynamics study

J. Tomasi, José M Martínez, F. Floris, 2002 .

Quantum Cluster Theory for the Polarizable Continuum Model (PCM)

J. Tomasi, R. Cammi, 2015 .

Theoretical evaluation of Raman spectra and enhancement factors for a molecule adsorbed on a complex-shaped metal particle

J. Tomasi, S. Corni, 2001 .

Molecular Interactions in Solution: An Overview of Methods Based on Continuous Distributions of the Solvent

Jacopo Tomasi, Maurizio Persico, J. Tomasi, 1994 .

A time-dependent polarizable continuum model: theory and application.

J. Tomasi, B. Mennucci, M. Caricato, 2005, The Journal of chemical physics.

Description of the solvent effects for large molecules: a linear scaling procedure

J. Tomasi, C. Pomelli, 2001 .

Electronic and vibrational dynamic solvent effects on Raman spectra

J. Tomasi, S. Corni, C. Cappelli, 2001 .

Cavity and reaction field: “robust” concepts. Perspective on “Electric moments of molecules in liquids”

J. Tomasi, 2000 .

Toward an effective and reliable representation of solvent effects in the study of biochemical systems

J. Tomasi, V. Barone, M. Cossi, 1999 .

Solvent and vibrational effects on molecular electric properties. Static and dynamic polarizability and hyperpolarizabilities of urea in water

J. Tomasi, M. Cossi, B. Mennucci, 1998 .

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]

J. Tomasi, S. Corni, 2002 .

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

J. Tomasi, B. Mennucci, Francesca Ingrosso, 2003 .

Hydration shell structure of the calcium ion from simulations with ab initio effective pair potentials

J. Tomasi, A. Tani, M. Persico, 1994 .

Computational Modelling of the Solvent Effects on Molecular Properties: An Overview of the Polarizable Continuum Model (PCM) Approach

J. Tomasi, B. Mennucci, R. Cammi, 2003 .

Cationic dye dimers: a theoretical study

J. Tomasi, B. Mennucci, P. Homem-de-Mello, 2007 .

Proton and lithium cation interactions with hydrogen sulfide and hydrogen persulfide

R. Cimiraglia, J. Tomasi, R. Cammi, 1989 .

On a possible catalytic effect of water on some nucleophilic substitution reactions in “Inert” solvents

G. Alagona, J. Tomasi, E. Scrocco, 1978 .

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

J. Tomasi, B. Mennucci, R. Cammi, 2001 .

Configuration-interaction calculations for the ground state of OF2, NO2−, CN−: Canonical orbitals and exclusive orbitals

R. Bonaccorsi, J. Tomasi, E. Scrocco, 1969 .

Continuum solvation models: A new approach to the problem of solute’s charge distribution and cavity boundaries

Jacopo Tomasi, Benedetta Mennucci, J. Tomasi, 1997 .

Response of Scalar Fields and Hydrogen Bonding to Excited-State Molecular Solvation of Carbonyl Compounds.

J. Tomasi, B. Mennucci, A. Kulkarni, 2008, Journal of chemical theory and computation.

Cavitation and Electrostatic Free Energy for Molecular Solutes in Liquid Crystals

J. Tomasi, M. Cossi, B. Mennucci, 1996 .

The effect of substitution on the properties of a chemical group

C. Ghio, J. Tomasi, E. Scrocco, 1978 .

A quantum mechanical polarizable continuum model for the calculation of resonance Raman spectra in condensed phase

J. Tomasi, B. Mennucci, R. Cammi, 2007 .

On the conformation of bipyridine dications and cation radicals

R. Cimiraglia, J. Tomasi, H. Hofmann, 1986 .

DFT Calculation of Deuterium Quadrupolar Tensor in Crystal Anthracene

J. Tomasi, M. Pavanello, B. Mennucci, 2006 .

Quantum-mechanical studies of environmental effects on biomolecules. I. Hydration of formamide.

G. Alagona, J. Tomasi, E. Scrocco, 2009 .

Electric and magnetic properties of LiH molecule according to Hartree-Fock perturbation theory

J. Tomasi, C. Petrongolo, G. Arrighini, 1970 .

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)

J. Tomasi, K. Morokuma, T. Vreven, 2004 .

Double‐ζ LCAO SCF MO Calculations for NO2 and OF2

R. Bonaccorsi, J. Tomasi, E. Scrocco, 1968 .

The decomposition of the SCF interaction energy in hydrogen bonded dimers corrected for basis set superposition errors: An examination of the basis set dependence

C. Ghio, G. Alagona, J. Tomasi, 1987 .

The effect of «full» and «limited» counterpoise corrections with different basis sets on the energy and the equilibrium distance of hydrogen bonded dimers

C. Ghio, G. Alagona, J. Tomasi, 1987 .

The influence of the basis set on the evaluation of conformational energies for small organic solutes in aqueous solutions

C. Ghio, G. Alagona, R. Bonaccorsi, 1986 .

The effect of substitution on the properties of a chemical group

C. Ghio, J. Tomasi, E. Scrocco, 1980 .

The Effect of Intramolecular Interactions on the Transferability Properties of Localized Descriptions of Chemical Groups

C. Ghio, R. Bonaccorsi, J. Tomasi, 1980 .

The catalytic effect of BF3 on the electrophilic hydrogen exchange reaction in benzene

G. Alagona, J. Tomasi, E. Silla, 1977 .

Electronic structure of friedel crafts catalysts BF3+HF

J. Tomasi, E. Silla, E. Scrocco, 1975 .

Analysis of the Opposite Solvent Effects Caused by Different Solute Cavities on the Metal−Water Distance of Monoatomic Cation Hydrates

J. Tomasi, E. Marcos, José M Martínez, 2002 .

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

R. Cimiraglia, J. Tomasi, 1977 .

Methylamines basicity calculations: in vacuo and in solution comparative analysis

J. Tomasi, I. Tuñón, E. Silla, 1992 .

A preliminary report on a quantum-mechanical model for the energetics of a solute at the surface separating two immiscible liquid phases

R. Bonaccorsi, J. Tomasi, E. A. Ojalvo, 1989 .

Quantum mechanical studies of environmental effects on biomolecules

G. Alagona, J. Tomasi, A. Pullman, 1974 .

The use of the electrostatic molecular potential in quantum pharmacology. I. Ab initio results

J. Tomasi, C. Petrongolo, 2009 .

A conformational basis for the description of the thermal E/Z isomerization of aromatic azo and azomethine compounds

R. Cimiraglia, J. Tomasi, H. Hofmann, 1987 .

The mechanism of carbonyl reduction by LiBH4: An ab initio investigation

R. Bonaccorsi, J. Tomasi, P. Palla, 1982 .

A preliminary ab initio investigation of the fate of the oxirane cation after vertical ionization of the oxirane molecule

R. Cimiraglia, J. Tomasi, S. Miertus, 1980 .

Torsional barriers and the electronic spectrum of nitrosomethane

R. Cimiraglia, J. Tomasi, M. Persico, 1979 .

Alternative paths in the ring opening of oxadiaziridine: The diimide N-oxide versus the oxodiimide rearrangement

R. Cimiraglia, J. Tomasi, M. Persico, 1978 .

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

R. Cimiraglia, J. Tomasi, M. Persico, 1977 .

Ab initio study of the photodissociation of nitrosoalkanes and nitrosamines

R. Cimiraglia, J. Tomasi, M. Persico, 1985 .

Dispersion and repulsion contributions to the solvation energy: Refinements to a simple computational model in the continuum approximation

J. Tomasi, F. M. Floris, J. Tomasi, 1991 .

Electron correlation and relative energetic characteristics of complex hydrides of light elements. I. Beryllohydrides

R. Cimiraglia, J. Tomasi, M. Persico, 1984 .

“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

R. Bonaccorsi, J. Tomasi, E. Scrocco, 1969 .

Neutral organic lewis acids of π type

C. Ghio, J. Tomasi, R. Cammi, 1986 .

SCF wavefunction for the ground state of CN− and the change of the correlation energy in some simple protonation processes

R. Bonaccorsi, J. Tomasi, E. Scrocco, 1969 .

Electronic Molecular Structure, Reactivity and Intermolecular Forces: An Euristic Interpretation by Means of Electrostatic Molecular Potentials

Jacopo Tomasi, J. Tomasi, E. Scrocco, 1978 .

Approximate evaluations of the electrostatic free energy and internal energy changes in solution processes

Jacopo Tomasi, Stanislav Miertus, J. Tomasi, 1982 .

A new definition of cavities for the computation of solvation free energies by the polarizable continuum model

Jacopo Tomasi, Vincenzo Barone, Maurizio Cossi, 1997 .

A new integral equation formalism for the polarizable continuum model: Theoretical background and applications to isotropic and anisotropic dielectrics

Jacopo Tomasi, Benedetta Mennucci, Eric Cancès, 1997 .

Electrostatic interaction of a solute with a continuum. Improved description of the cavity and of the surface cavity bound charge distribution.

Jacopo Tomasi, Estanislao Silla, R. Bonaccorsi, 1987 .

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

Jacopo Tomasi, Roberto Cammi, J. Tomasi, 1995, J. Comput. Chem..

Quantum Mechanical Continuum Solvation Models

Jacopo Tomasi, Roberto Cammi, J. Tomasi, 2005 .

The electrostatic molecular potential for imidazole, pyrazole, oxazole and isoxazole

Jacopo Tomasi, R. Bonaccorsi, J. Tomasi, 1972 .

Nonempirical study of the structure and stability of beryllium, magnesium, and calcium borohydrides

R. Bonaccorsi, J. Tomasi, O. P. Charkin, 1991 .

An analysis of the interaction energy in some SN2 reactions

C. Ghio, G. Alagona, J. Tomasi, 1982 .

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

Jacopo Tomasi, Benedetta Mennucci, J. Tomasi, 1997 .

ASPECTS OF ELECTROPHILIC BROMINATION OF ALKENES IN SOLUTION. THEORETICAL CALCULATION OF ATOMIC CHARGES IN BROMONIUM IONS

J. Tomasi, M. Persico, M. Cossi, 1994 .

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.

Jacopo Tomasi, Roberto Cammi, Giovanni Scalmani, 2006, The Journal of chemical physics.

Analytical Hartree–Fock calculation of the dynamical polarizabilities α, β, and γ of molecules in solution

J. Tomasi, M. Cossi, B. Mennucci, 1996 .

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

Jacopo Tomasi, Roberto Cammi, Benedetta Mennucci, 2002 .

Medium effects on the properties of chemical systems: Electric and magnetic response of donor–acceptor systems within the polarizable continuum model

J. Tomasi, B. Mennucci, R. Cammi, 1999 .

Polarizable Continuum Model (PCM) Calculations of Solvent Effects on Optical Rotations of Chiral Molecules

J. Tomasi, M. Frisch, P. Stephens, 2002 .

Self-consistent Reaction Field Methods

J. Tomasi, B. Mennucci, 2002 .

A theoretical model of solvation in continuum anisotropic dielectrics

J. Tomasi, M. Cossi, B. Mennucci, 1995 .

Fast Evaluation of Geometries and Properties of Excited Molecules in Solution: A Tamm-Dancoff Model with Application to 4-Dimethylaminobenzonitrile

Jacopo Tomasi, Roberto Cammi, J. Tomasi, 2000 .

Ab Initio Study of the Electronic Excited States in 4-(N,N-Dimethylamino)benzonitrile with Inclusion of Solvent Effects: The Internal Charge Transfer Process

J. Tomasi, B. Mennucci, A. Toniolo, 2000 .

Free energy and entropy for inserting cavities in water: Comparison of Monte Carlo simulation and scaled particle theory results

Jacopo Tomasi, Franca Maria Floris, J. Tomasi, 1997 .

Properties of Excited States of Molecules in Solution Described with Continuum Solvation Models

J. Tomasi, B. Mennucci, R. Cammi, 2009 .

n-Alkyl alcohols at the water/vapour and water/benzene interfaces: a study on phase transfer energies

Christian Silvio Pomelli, Jacopo Tomasi, Luca Frediani, 2000 .

Calculation and analysis of the harmonic vibrational frequencies in molecules at extreme pressure: methodology and diborane as a test case.

J. Tomasi, B. Mennucci, R. Cammi, 2012, The Journal of chemical physics.

Modelling of β-Cyclodextrin with L-α-Aminoacids Residues

J. Tomasi, E. Chiellini, S. Miertus, 1999 .

Molecular Interactions and Inclusion Phenomena in Substituted β-Cyclodextrins. Simple Inclusion Probes: H2O, C, CH4, C6H6, NH4+, HCOO−

J. Tomasi, E. Chiellini, F. Chiellini, 1998 .

The influence of the solvent on the conformational energy differences due to the anomeric effect

J. Tomasi, R. Montagnani, 1991 .

Solvent polarity scales revisited: a ZINDO-PCM study of the solvatochromism of betaine-30

J. Tomasi, B. Mennucci, M. Caricato, 2006 .

How the environment controls absorption and fluorescence spectra of PRODAN: a quantum-mechanical study in homogeneous and heterogeneous media.

J. Tomasi, M. Frisch, B. Mennucci, 2008, The journal of physical chemistry. B.

Solvent Effects on trans/gauche Conformational Equilibria of Substituted Chloroethanes: a Polarizable Continuum Model Study

J. Tomasi, C. Cappelli, A. Corni, 2001 .

The protonation of three-membered ring molecules Theab initio SCF versus the electrostatic picture of the proton approach

C. Ghio, J. Tomasi, 1973 .

Modeling solvent effects on chiroptical properties.

Jacopo Tomasi, Roberto Cammi, Benedetta Mennucci, 2011, Chirality.

Review Article Modeling Solvent Effects on Chiroptical Properties

J. Tomasi, B. Mennucci, R. Cammi, 2011 .

A representation of the polarization term in the interaction energy between a molecule and a point-like charge

R. Bonaccorsi, J. Tomasi, E. Scrocco, 1976 .

Theoretical investigations on the solvation process

Jacopo Tomasi, Carlo Petrongolo, R. Bonaccorsi, 1971 .

N- versus O-proton affinities of the amide group: Ab initio electrostatic molecular potentials

R. Bonaccorsi, J. Tomasi, E. Scrocco, 1972 .

Solvent effects on nuclear shieldings: continuum or discrete solvation models to treat hydrogen bond and polarity effects?

Jacopo Tomasi, Benedetta Mennucci, J. Tomasi, 2001 .

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

Jacopo Tomasi, R. Bonaccorsi, J. Tomasi, 1970 .

Internal rotation potential energy for the glycine molecule in its zwitterionic and neutral forms. A comparison among several methods

J. Tomasi, P. Palla, C. Petrongolo, 1980 .

Structure-activity relationships of phenethylamine. a comparison of quantum mechanical SCF "Ab initio" and semiempirical calculations.

J. Tomasi, R. Carbó, C. Petrongolo, 1975, Journal of the American Chemical Society.

Conformational energy of glycine in aqueous solutions and relative stability of the zwitterionic and neutral forms. An ab initio study

R. Bonaccorsi, J. Tomasi, P. Palla, 1984 .

On a semiclassical interpretation of inter‐ and intramolecular interactions

C. Ghio, R. Bonaccorsi, J. Tomasi, 1984 .

The effects of solvation in the theoretical spectra of cationic dyes

J. Tomasi, B. Mennucci, A. D. da Silva, 2005 .

Theoretical chemistry in solution. Some results and perspectives of the continuum methods and in particular of the polarizable continuum model

Jacopo Tomasi, Roberto Cammi, R. Bonaccorsi, 1991 .

Ab initio effective pair potentials for simulations of the liquid state, based on the polarizable continuum model of the solvent

J. Tomasi, A. Tani, M. Persico, 1992 .

Geometry optimization of molecular structures in solution by the polarizable continuum model

Jacopo Tomasi, Vincenzo Barone, Maurizio Cossi, 1998, J. Comput. Chem..

An attempt to bridge the gap between computation and experiment for nonlinear optical properties: Macroscopic susceptibilities in solution

Jacopo Tomasi, Roberto Cammi, Benedetta Mennucci, 2000 .

The Extramolecular Electrostatic Potential. An Indicator of the Chemical Reactivity

R. Bonaccorsi, J. Tomasi, R. Cammi, 1991 .

On the direct calculation of the time evolution of excited molecular states in the presence of nonadiabatic interactions

R. Cimiraglia, J. Tomasi, M. Persico, 1978 .

The molecular electrostatic potentials for the nucleic acid bases: Adenine, thymine, and cytosine

Jacopo Tomasi, Alberte Pullman, R. Bonaccorsi, 1972 .

Solvation dynamics in acetonitrile: a study incorporating solute electronic response and nuclear relaxation.

J. Tomasi, B. Mennucci, B. Ladanyi, 2005, The journal of physical chemistry. B.

Molecular orbital studies on the mechanism of drug-receptor interaction. 1. Adrenergic drugs. Conformation and reactivity of isoproterenol and 1-(p-nitrophenyl)-2-isopropylaminoethanol.

J. Tomasi, C. Petrongolo, 1974, Journal of medicinal chemistry.

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

J. Tomasi, C. Petrongolo, F. Macchia, 1974 .

Medium effects on the properties of chemical systems: An overview of recent formulations in the polarizable continuum model (PCM)

J. Tomasi, B. Mennucci, R. Cammi, 1999 .

Ab initio molecular electrostatic potentials

J. Tomasi, E. Scrocco, A. Pullman, 1975 .

An approximate expression of the electrostatic molecular potential in terms of completely transferable group contributions

R. Bonaccorsi, J. Tomasi, E. Scrocco, 1977 .

MEP: a tool for interpretation and prediction. From molecular structure to solvation effects

Jacopo Tomasi, Roberto Cammi, Benedetta Mennucci, 1996 .

The Electrostatic Potential of the First Singlet and Triplet Excited States of Thymine

R. Bonaccorsi, J. Tomasi, E. Scrocco, 1974 .

The electrostatic molecular potential as a tool for the interpretation of molecular properties

Jacopo Tomasi, J. Tomasi, E. Scrocco, 1973 .

The mechanism of carbonyl reduction by LiBH4: An ab initio investigation with inclusion of solvent effects

R. Bonaccorsi, R. Cimiraglia, J. Tomasi, 1983 .

Counterpoise corrections to the evaluation of the bimolecular interaction energy components

J. Tomasi, R. Cammi, 1986 .

On the use of a MO polarized basis for the analysis of the interaction energy in molecular interactions: Application to amine complexes

R. Bonaccorsi, R. Cimiraglia, J. Tomasi, 1983 .

Noncovalent interactions of medium strength. A revised interpretation and examples of its applications

C. Ghio, G. Alagona, J. Tomasi, 1989 .

A Reappraisal of the Hydrogen Bonding Interaction Obtained by Combining Energy Decomposition Analyses and Counterpoise Corrections

C. Ghio, G. Alagona, J. Tomasi, 1988 .

Semiclassical models in theoretical chemistry. Some results and future prospects

C. Ghio, G. Alagona, R. Bonaccorsi, 1986 .

Counterpoise corrections to the interaction energy components in bimolecular complexes

Jacopo Tomasi, Roberto Cammi, R. Bonaccorsi, 1985 .

Molecular interactions in a homogeneous electric field: the (HF)2 complex

C. Ghio, G. Alagona, J. Tomasi, 1993 .

Decomposition of the interaction energy between metal cations and water or ammonia with inclusion of counterpoise corrections to the interaction energy terms

J. Tomasi, R. Cammi, H. Hofmann, 1989 .

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

J. Tomasi, R. Cammi, F. D. Valle, 1988 .

The properties of the metal complex hydrides

R. Bonaccorsi, J. Tomasi, E. Scrocco, 1979 .

The protonation of organic molecules: electrostatic versus SCF CNDO calculations for three-membered ring molecules

Jacopo Tomasi, Carlo Petrongolo, J. Tomasi, 1973 .

Ab initio study of the amidic bond cleavage by hydroxide(1-) ion in formamide

G. Alagona, J. Tomasi, E. Scrocco, 1975 .

The evaluation of nonadiabatic matrix elements. A comparison of different approximations applied to LiH X—A 1Σ+

R. Cimiraglia, J. Tomasi, M. Persico, 1980 .

On the acidic properties of compounds with CC or NN electrophilic double bonds

C. Ghio, J. Tomasi, B. Sillion, 1986 .

On the ab initio evaluation of the solvent shift of electronic absorption spectra

R. Cimiraglia, J. Tomasi, S. Miertus, 1981 .

Molecular properties in solution described with a continuum solvation model

Jacopo Tomasi, Roberto Cammi, Benedetta Mennucci, 2002 .

On the evaluation of the solvent polarization apparent charges in the polarizable continuum model: A new formulation

Jacopo Tomasi, Roberto Cammi, Elena Laura Coitiño, 1995, J. Comput. Chem..

Electron correlation and solvation effects

R. Bonaccorsi, J. Tomasi, R. Cammi, 1991 .

Extending the polarizable continuum model to effective ab initio pair potentials in multicomponent solutions: A test on calcium-water and calcium-ammonia potentials

J. Tomasi, F. Floris, José M Martínez, 2002 .

A theoreticalab initio study of the reaction of formation of 2-fluoroethanol from oxirane and HF

G. Alagona, J. Tomasi, E. Scrocco, 1979, Theoretica chimica acta.

A theoreticalab initio study of the reaction of formation of 2-fluoroethanol from oxirane and HF

G. Alagona, J. Tomasi, E. Scrocco, 1979 .

On the Use of the Electrostatic Molecular Potential in Theoretical Investigations on Chemical Reactivity

J. Tomasi, 1979 .

Cavity field effects within a polarizable continuum model of solvation: Application to the calculation of electronic circular dichroism spectra of R‐(+)‐3‐methyl‐cyclopentanone

Jacopo Tomasi, Roberto Cammi, Antonio Rizzo, 2011 .

Roto-electronic and spin-orbit couplings in the predissociation of HNO. A theoretical calculation

R. Cimiraglia, J. Tomasi, M. Persico, 1980 .

Use of the Electrostatic Potential as a Guide to Understanding Molecular Properties

Jacopo Tomasi, J. Tomasi, 1981 .

Counterpoise corrections to the components of bimolecular energy interactions: An examination of three methods of decomposition

R. Bonaccorsi, J. Tomasi, R. Cammi, 1986 .

An approximate expression of the electrostatic molecular potential for benzenic compounds

R. Bonaccorsi, J. Tomasi, A. Agresti, 1979 .

The modeling and simulation of the liquid phase

Jacopo Tomasi, Patrick Laug, Benedetta Mennucci, 2003 .

Interactions in Solvents and Solutions

J. Tomasi, B. Mennucci, C. Cappelli, 2000 .

Free energies and structures of hydrated cations, based on effective pair potentials

J. Tomasi, A. Tani, M. Persico, 1995 .

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

J. Tomasi, J. Gomes, R. Cammi, 1992 .

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

C. Ghio, G. Alagona, J. Tomasi, 1989 .

Metal ion interactions with water and ammonia

J. Tomasi, P. Hobza, R. Cammi, 1989 .

Description and interpretation of molecular phenomena in solution, using effective Hamiltonian operators related to continuous solvent distributions

J. Tomasi, 1991 .

Semiclassical Interpretation of Intramolecular Interactions

C. Ghio, G. Alagona, R. Bonaccorsi, 1991 .

Non-covalent interactions in bimolecular up to mesoscopic systems

C. Ghio, G. Alagona, R. Bonaccorsi, 1990 .

An appraisal of solvation effects on chemical functional groups: The amidic and the esteric linkages

Jacopo Tomasi, Giuliano Alagona, Caterina Ghio, 1990 .

Towards a unified view of the description of internal and external fields acting on chemical functional groups

C. Ghio, G. Alagona, R. Bonaccorsi, 1988 .

A simple model for molecular vibrations in solution: Application to hydrogen fluoride and its dimer in polar and non-polar solvents

J. Tomasi, F. Valle, 1987 .

A polarizable continuum model for molecules at diffuse interfaces.

Jacopo Tomasi, Roberto Cammi, Luca Frediani, 2004, The Journal of chemical physics.

Towards a comprehensive theory of lyoluminescence in alkali halide crystals: Some results and some perspectives for future research

J. Tomasi, Yu. Dzelme, 1982 .

Effective generation of molecular cavities in polarizable continuum model by DefPol procedure

J. Tomasi, V. Barone, M. Cossi, 1999, J. Comput. Chem..

DefPol: New procedure to build molecular surfaces and its use in continuum solvation methods

Christian Silvio Pomelli, Jacopo Tomasi, J. Tomasi, 1998, J. Comput. Chem..

Molecular Interactions in Solution: An Overview of Methods Based on Continuous Distributions of the Solvent.

Jacopo Tomasi, Maurizio Persico, J. Tomasi, 1995 .

Structure and tautomerism of maleic hydrazide

R. Bonaccorsi, R. Cimiraglia, J. Tomasi, 1991 .

Theoretical Approach to the Calculation of Vibrational Raman Spectra in Solution within the Polarizable Continuum Model

Jacopo Tomasi, Roberto Cammi, Chiara Cappelli, 2001 .

Enhanced response properties of a chromophore physisorbed on a metal particle

Jacopo Tomasi, Stefano Corni, J. Tomasi, 2001 .

Minimal‐Basis‐Set LCAO–SCF–MO Calculations for the Ground State of O3, NO2–, NOF, and OF2 Molecules

J. Tomasi, E. Scrocco, C. Petrongolo, 1968 .

Time‐dependent variational principle for nonlinear Hamiltonians and its application to molecules in the liquid phase

J. Tomasi, R. Cammi, 1996 .

Exceptionally low charge trapping enables highly efficient organic bulk heterojunction solar cells

J. V. Ortiz, G. A. Petersson, K., 2020 .

Second-Order Møller-Plesset Analytical Derivatives for the Polarizable Continuum Model Using the Relaxed Density Approach

Jacopo Tomasi, Roberto Cammi, Benedetta Mennucci, 1999 .

Introduction of solvent effects in the electrostatic recognition of biological receptors

Jacopo Tomasi, Milan Hodošček, R. Bonaccorsi, 1988 .

The theoretical study of predissociation in diatomics. the case of the O2 B' 3Σ−u state

R. Cimiraglia, J. Tomasi, M. Persico, 1979 .

Structures and properties of electronically excited chromophores in solution from the polarizable continuum model coupled to the time-dependent density functional theory.

J. Tomasi, B. Mennucci, R. Cammi, 2009, The journal of physical chemistry. A.

Prediction of optical rotation using density functional theory: 6,8-dioxabicyclo[3.2.1]octanes

J. Tomasi, M. Frisch, P. Stephens, 2000 .

A Symmetry adapted tessellation of the GEPOL surface: applications to molecular properties in solution

Christian Silvio Pomelli, Jacopo Tomasi, Roberto Cammi, 2001, Journal of Computational Chemistry.

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

J. Tomasi, M. Aguilar, F. D. Valle, 1991 .

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

Jacopo Tomasi, F.J.Olivares del Valle, J. Tomasi, 1991 .

On the ab initio geometry optimization of molecular solutes

R. Bonaccorsi, J. Tomasi, R. Cammi, 1991 .

Applications of the basic polarizable continuum model. A study of the vibrational properties of diatomic solutes

J. C. Contador, J. Tomasi, M. Aguilar, 1990 .

Evaluation of the dispersion contribution to the solvation energy. A simple computational model in the continuum approximation

Jacopo Tomasi, J. Tomasi, F. Floris, 1989 .

The Cotton–Mouton effect of furan and its homologues in the gas phase, for the pure liquids and in solution

Jacopo Tomasi, Roberto Cammi, Antonio Rizzo, 2003 .

Analytical derivatives for molecular solutes. III. Hartree–Fock static polarizability and hyperpolarizabilities in the polarizable continuum model

J. Tomasi, M. Cossi, R. Cammi, 1996 .

Recent Advances in the Description of Solvent Effects with the Polarizable Continuum Model

Christian Silvio Pomelli, Jacopo Tomasi, Roberto Cammi, 1998 .

Electronic excitation energies of molecules in solution within continuum solvation models: investigating the discrepancy between state-specific and linear-response methods.

J. Tomasi, B. Mennucci, S. Corni, 2005, The Journal of chemical physics.

Electronic excitation energies of molecules in solution: state specific and linear response methods for nonequilibrium continuum solvation models.

J. Tomasi, B. Mennucci, S. Corni, 2005, The Journal of chemical physics.

Formation and relaxation of excited states in solution: a new time dependent polarizable continuum model based on time dependent density functional theory.

Jacopo Tomasi, Roberto Cammi, Giovanni Scalmani, 2006, The Journal of chemical physics.

Surface enhanced Raman scattering from a single molecule adsorbed on a metal particle aggregate: A theoretical study

Jacopo Tomasi, Stefano Corni, J. Tomasi, 2002 .

On the Calculation of Infrared Intensities in Solution within the Polarizable Continuum Model

Jacopo Tomasi, Roberto Cammi, Chiara Cappelli, 2000 .

Nuclear magnetic shieldings in solution: Gauge invariant atomic orbital calculation using the polarizable continuum model

J. Tomasi, B. Mennucci, R. Cammi, 1999 .

On the Calculation of Local Field Factors for Microscopic Static Hyperpolarizabilities of Molecules in Solution with the Aid of Quantum-Mechanical Methods

Jacopo Tomasi, Roberto Cammi, Benedetta Mennucci, 1998 .

Selected features of the polarizable continuum model for the representation of solvation

Jacopo Tomasi, J. Tomasi, 2011 .

From Molecular Electrostatic Potentials to Solvation Models and Ending with Biomolecular Photophysical Processes

Jacopo Tomasi, Roberto Cammi, Benedetta Mennucci, 2010 .

Learning from the past: a personal view on the perspectives of quantum computational chemistry

J. Tomasi, 2009 .

Tuning of NMR and EPR parameters by vibrational averaging and environmental effects: an integrated computational approach

J. Tomasi, V. Barone, C. Cappelli, 2013 .

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

R. Cimiraglia, J. Tomasi, H. L. Rouzo, 1978 .

How solvent controls electronic energy transfer and light harvesting.

Jacopo Tomasi, Roberto Cammi, Benedetta Mennucci, 2007, The journal of physical chemistry. B.

Ab Initio Calculations of 17O NMR-Chemical Shifts for Water. The Limits of PCM Theory and the Role of Hydrogen-Bond Geometry and Cooperativity

J. Tomasi, B. Mennucci, R. Klein, 2004 .

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

Jacopo Tomasi, Roberto Cammi, Benedetta Mennucci, 1998 .

Radiative and nonradiative decay rates of a molecule close to a metal particle of complex shape.

Jacopo Tomasi, Benedetta Mennucci, Oliviero Andreussi, 2004, The Journal of chemical physics.

Excitation energy transfer (EET) between molecules in condensed matter: a novel application of the polarizable continuum model (PCM).

Jacopo Tomasi, Roberto Cammi, Benedetta Mennucci, 2004, Journal of Chemical Physics.

Lifetimes of electronic excited states of a molecule close to a metal surface

J. Tomasi, S. Corni, 2003 .

Refinements on solvation continuum models: Hydrogen-bond effects on the OH stretch in liquid water and methanol

J. Tomasi, B. Mennucci, C. Cappelli, 2000 .

Excitation energies of a molecule close to a metal surface

Jacopo Tomasi, Stefano Corni, J. Tomasi, 2002 .

Chemical reactions in solution: modelling of the delay of solvent synchronism (dielectric friction) along the reaction path of an SN2 reaction

J. Tomasi, M. Persico, S. Miertus, 1993 .

An improved iterative solution to solve the electrostatic problem in the polarizable continuum model

Christian Silvio Pomelli, Jacopo Tomasi, Vincenzo Barone, 2001 .

Analytical free energy second derivatives with respect to nuclear coordinates: Complete formulation for electrostatic continuum solvation models

Jacopo Tomasi, Roberto Cammi, Benedetta Mennucci, 1999 .

Analytical derivatives for geometry optimization in solvation continuum models. II. Numerical applications

J. Tomasi, B. Mennucci, É. Cancès, 1998 .

Correction of cavity‐induced errors in polarization charges of continuum solvation models

Jacopo Tomasi, Benedetta Mennucci, Maurizio Cossi, 1998 .

Variation of surface partition in GEPOL: effects on solvation free energy and free-energy profiles

Christian Silvio Pomelli, Jacopo Tomasi, J. Tomasi, 1998 .

Studying SERS from Metal Nanoparticles and Nanoparticles Aggregates with Continuum Models

J. Tomasi, S. Corni, 2006 .

A simple solvent model for electron transfer reactions.

J. Tomasi, M. Persico, M. Cossi, 1994 .

Multipole expansions of the electrostatic molecular potential

R. Bonaccorsi, R. Cimiraglia, J. Tomasi, 1974 .

The Effects of the Crystal Lattice on the Electronic Distribution of the Nitrite Ion in the Ferroelectric Phase of Na2NO2

C. Ghio, J. Tomasi, E. Scrocco, 1976 .

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

J. Tomasi, R. Cammi, 1995 .

Conformation and Reactivity of Two ß-Adrenergic Drugs: INPEA and Isoproterenol

J. Tomasi, C. Petrongolo, 1974 .

A theoretical description of thetrans-cis conversion in the lowest excited states of diimide

R. Cimiraglia, J. Tomasi, J. M. Riera, 1977 .

Ab Initio Study of the SN2 Reaction CH3Cl + Cl- → Cl- + CH3Cl in Supercritical Water with the Polarizable Continuum Model

J. Tomasi, C. Pomelli, 1997 .

A new formulation of the PCM solvation method: PCM-QINTn

J. Tomasi, C. Pomelli, 1997 .

Molecular reactivity in solution. Modelling of the effects of the solvent and of its stochastic fluctuation on an SN2 reaction

J. Tomasi, M. Persico, S. Miertus, 1992 .

Structural deformations of the DNA double helix in the first stages of DNA transcription studied with a simple model

R. Bonaccorsi, J. Tomasi, E. Scrocco, 1986 .

Evaluation of dispersion—repulsion contributions to the solvation energy. Calibration of the uniform approximation with the aid of RISM calculations

Jacopo Tomasi, Franca Maria Floris, J. Tomasi, 1993 .

Analytical derivatives for molecular solutes. I. Hartree–Fock energy first derivatives with respect to external parameters in the polarizable continuum model

Jacopo Tomasi, Roberto Cammi, J. Tomasi, 1994 .

A second-order, quadratically convergent multiconfigurational self-consistent field polarizable continuum model for equilibrium and nonequilibrium solvation

Jacopo Tomasi, Roberto Cammi, Luca Frediani, 2002 .

Molecular SCF calculations for the ground state of some three-membered ring molecules: Cis and trans diaziridine, oxaziridine and the corresponding imminium ions

R. Bonaccorsi, J. Tomasi, E. Scrocco, 1971 .

An interpretation of the nuclear quadrupole coupling constant for the HCl molecule on the basis of an “ab initio” calculation

J. Tomasi, E. Scrocco, 1964 .

Nonequilibrium solvation: An ab initio quantum‐mechanical method in the continuum cavity model approximation

Jacopo Tomasi, F.J.Olivares del Valle, J. Tomasi, 1993 .

Solvent effects on static and dynamic polarizability and hyperpolarizabilities of acetonitrile

J. Tomasi, M. Cossi, B. Mennucci, 1997 .

Theoretical study of guanine from gas phase to aqueous solution: role of tautomerism and its implications in absorption and emission spectra

Jacopo Tomasi, Benedetta Mennucci, J. Tomasi, 2001 .

Analytical expressions of the free energy derivatives for molecules in solution. Application to the geometry optimization

J. Tomasi, M. Cossi, R. Cammi, 1995 .

Theoretical determination of the gibbs energy of solution and transfer between immiscible solvents, with comments on the dynamics of phase transfer

Jacopo Tomasi, Franca Maria Floris, R. Bonaccorsi, 1990 .

Infrared linear dichroism in stretched films: Quantum mechanical approach within the polarizable continuum model

J. Tomasi, B. Mennucci, S. Corni, 2005 .

Influence of a liquid-liquid phase boundary on the energetics of a molecular solute

R. Bonaccorsi, J. Tomasi, E. A. Ojalvo, 1990 .

Calculation of nonlinear optical susceptibilities of pure liquids within the Polarizable Continuum Model: the effect of the macroscopic nonlinear polarization at the output frequency

J. Tomasi, L. Frediani, B. Mennucci, 2003 .

Prediction of solvent effects on vibrational absorption intensities and Raman activities in solution within the polarizable continuum model: A study on push-pull molecules

J. Tomasi, S. Corni, C. Cappelli, 2003 .

Modelling vibrational coupling in DNA oligomers: a computational strategy combining QM and continuum solvation models

J. Tomasi, B. Mennucci, R. Cammi, 2012, Theoretical Chemistry Accounts.

Dispersion and repulsion contributions to the solvation free energy: Comparison of quantum mechanical and classical approaches in the polarizable continuum model

Jacopo Tomasi, F. Javier Luque, F. J. Luque, 2006, J. Comput. Chem..

The effect of the solvent in electronic transitions: some recent developments in the continuum model

R. Bonaccorsi, R. Cimiraglia, J. Tomasi, 1984 .

Simple theoretical models for biochemical systems, with applications to DNA

R. Bonaccorsi, J. Tomasi, E. Scrocco, 1985, Journal of Biosciences.

On the effect of Pauli repulsion and dispersion on static molecular polarizabilities and hyperpolarizabilities in solution

J. Tomasi, C. Amovilli, B. Mennucci, 1998 .

Additivity and non-additivity effects in the conformational changes of 1,2-ethanediol diformatein vacuo and in solution.Ab-initio and molecular mechanics descriptions

J. Tomasi, R. Montagnani, Iannis Demetropoulos, 1992 .

Group contributions to the electrostatic molecular potential

Jacopo Tomasi, R. Bonaccorsi, J. Tomasi, 1976 .

A computational ab-initio model for the evaluation of thermodynamic functions for solvent transfer processes.

Jacopo Tomasi, Franca Maria Floris, R. Bonaccorsi, 1990 .

INTEGRAL EQUATION METHODS FOR MOLECULAR SCALE CALCULATIONS IN THE LIQUID PHASE

Jacopo Tomasi, Benedetta Mennucci, Eric Cancès, 1999 .

On the use of potential derived (PD) atomic charges for the evaluation of solvation free energy

Jacopo Tomasi, J. Tomasi, Raffaele Montagnani, 1993 .

Modelling of molecular interactions and inclusion phenomena in substituted β‐cyclodextrin: From simple probes to proteins

J. Tomasi, E. Chiellini, S. Miertus, 1999 .

Modelling of the 3-D structure of IFN-alpha-k and characterization of its surface molecular properties.

J. Tomasi, S. Miertus, R. Solaro, 1997, International journal of biological macromolecules.

Correction of cavity-induced errors in polarization charges of continuum solvation models

Jacopo Tomasi, Benedetta Mennucci, Maurizio Cossi, 1998, Journal of Computational Chemistry.

New developments in the symmetry‐adapted algorithm of the Polarizable Continuum Model

Christian Silvio Pomelli, Jacopo Tomasi, Roberto Cammi, 2004, J. Comput. Chem..