Benedetta Mennucci

发表

QM/MM Approaches for the Modeling of Photoinduced Processes in Biological Systems

Benedetta Mennucci, B. Mennucci, 2015 .

Benedetta Mennucci, Sandro Jurinovich, Lorenzo Cupellini, 2017, J. Comput. Chem..

Geometry Optimization in Polarizable QM/MM Models: The Induced Dipole Formulation.

Benedetta Mennucci, Sandro Jurinovich, Stefano Caprasecca, 2014, Journal of chemical theory and computation.

Combining classical molecular dynamics and quantum mechanical methods for the description of electronic excitations: The case of carotenoids

Benedetta Mennucci, Ingrid G. Prandi, Lucas Viani, 2016, J. Comput. Chem..

The modeling and simulation of the liquid phase

Jacopo Tomasi, Patrick Laug, Benedetta Mennucci, 2003 .

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

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

Fast Domain Decomposition Algorithm for Continuum Solvation Models: Energy and First Derivatives.

Benjamin Stamm, Yvon Maday, Benedetta Mennucci, 2013, Journal of chemical theory and computation.

The Optical Rotation of Glucose Prototypes: A Local or a Global Property?

Benedetta Mennucci, Clarissa O da Silva, 2007, Journal of chemical theory and computation.

The calculation of excited-state polarizabilities of solvated molecules

Roberto Cammi, Luca Frediani, Benedetta Mennucci, 2004, J. Comput. Methods Sci. Eng..

Polarizable continuum model

Benedetta Mennucci, B. Mennucci, 2012 .

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..

On the Metric of Charge Transfer Molecular Excitations: A Simple Chemical Descriptor.

Carlo Adamo, Benedetta Mennucci, Pietro Cortona, 2013, Journal of chemical theory and computation.

Reaching Out with Physical Chemistry.

George C Schatz, Benedetta Mennucci, Prashant V Kamat, 2016, Journal of Physical Chemistry Letters.

Analytical first derivatives of molecular surfaces with respect to nuclear coordinates

Roberto Cammi, Benedetta Mennucci, Maurizio Cossi, 1996, J. Comput. Chem..

Frenkel‐exciton decomposition analysis of circular dichroism and circularly polarized luminescence for multichromophoric systems

Masahiro Ehara, Benedetta Mennucci, Sandro Jurinovich, 2018, J. Comput. Chem..

How to make continuum solvation incredibly fast in a few simple steps: A practical guide to the domain decomposition paradigm for the conductor-like screening model

Benjamin Stamm, Yvon Maday, Jean-Philip Piquemal, 2018, International Journal of Quantum Chemistry.

Multiscale modelling of photoinduced processes in composite systems

Benedetta Mennucci, Stefano Corni, B. Mennucci, 2019, Nature Reviews Chemistry.

Discovering New Organic Materials through Computational Methods

Benedetta Mennucci, Lucas Viani, Soo Young Park, 2016 .

Polarizable molecular dynamics in a polarizable continuum solvent.

Benjamin Stamm, Yvon Maday, Jean-Philip Piquemal, 2015, Journal of chemical theory and computation.

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

Jacopo Tomasi, Roberto Cammi, Benedetta Mennucci, 1999 .

Simulation of Electronic Circular Dichroism of Nucleic Acids: From the Structure to the Spectrum.

Benedetta Mennucci, Sandro Jurinovich, Daniele Padula, 2016, Chemistry.

Control of Coherences and Optical Responses of Pigment-Protein Complexes by Plasmonic Nanoantennae.

Benedetta Mennucci, Stefano Caprasecca, Ciro A Guido, 2016, The journal of physical chemistry letters.

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

Jacopo Tomasi, Roberto Cammi, Benedetta Mennucci, 1999 .

Does Förster theory predict the rate of electronic energy transfer for a model dyad at low temperature?

David Beljonne, Benedetta Mennucci, Carles Curutchet, 2008, The journal of physical chemistry. B.

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

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

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

Jacopo Tomasi, Roberto Cammi, Luca Frediani, 2002 .

Plasmon-controlled light-harvesting: design rules for biohybrid devices via multiscale modeling.

Benedetta Mennucci, Oliviero Andreussi, Stefano Corni, 2013, Nano letters.

Polarity-sensitive fluorescent probes in lipid bilayers: bridging spectroscopic behavior and microenvironment properties.

Benedetta Mennucci, Alberto Marini, B. Mennucci, 2011, The journal of physical chemistry. B.

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 .

An investigation of the photophysical properties of minor groove bound and intercalated DAPI through quantum-mechanical and spectroscopic tools.

Benedetta Mennucci, Tarita Biver, B. Mennucci, 2013, Physical chemistry chemical physics : PCCP.

Non covalent interactions in RNA and DNA base pairs: a quantum-mechanical study of the coupling between solvent and electronic density.

Giovanni Scalmani, Benedetta Mennucci, Filippo Lipparini, 2009, Physical chemistry chemical physics : PCCP.

Toward a General Formulation of Dispersion Effects for Solvation Continuum Models.

Luca Frediani, Ville Weijo, Benedetta Mennucci, 2010, Journal of chemical theory and computation.

Gaussian 09W, revision A. 02

Giovanni Scalmani, Vincenzo Barone, Benedetta Mennucci, 2009 .

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

Jacopo Tomasi, Roberto Cammi, Benedetta Mennucci, 2010 .

Chromophore-protein coupling beyond nonpolarizable models: understanding absorption in green fluorescent protein.

Benedetta Mennucci, Carles Curutchet, Claudia Filippi, 2015, Journal of chemical theory and computation.

Modeling solvent effects on chiroptical properties.

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

A QM/MM Approach Using the AMOEBA Polarizable Embedding: From Ground State Energies to Electronic Excitations.

Jean-Philip Piquemal, Benedetta Mennucci, Louis Lagardère, 2016, Journal of chemical theory and computation.

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 .

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.

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.

Molecular properties in solution described with a continuum solvation model

Jacopo Tomasi, Roberto Cammi, Benedetta Mennucci, 2002 .

Quantum-Mechanical Continuum Solvation Study of the Polarizability of Halides at the Water/Air Interface

Roberto Cammi, Luca Frediani, Benedetta Mennucci, 2004 .

Quantum Chemical Modeling of the Photoinduced Activity of Multichromophoric Biosystems

Benedetta Mennucci, Lorenzo Cupellini, Marco Garavelli, 2019, Chemical reviews.

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 .

Dissecting the Nature of Exciton Interactions in Ethyne-Linked Tetraarylporphyrin Arrays

Benedetta Mennucci, Stefano Caprasecca, Carles Curutchet, 2013 .

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

Jacopo Tomasi, Benedetta Mennucci, Lorenzo Gontrani, 2000 .

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

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

Coupling to Charge Transfer States is the Key to Modulate the Optical Bands for Efficient Light Harvesting in Purple Bacteria.

Thomas Renger, Benedetta Mennucci, Lorenzo Cupellini, 2018, The journal of physical chemistry letters.

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 .

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 .

INTEGRAL EQUATION METHODS FOR MOLECULAR SCALE CALCULATIONS IN THE LIQUID PHASE

Jacopo Tomasi, Benedetta Mennucci, Eric Cancès, 1999 .

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

Jacopo Tomasi, Roberto Cammi, Benedetta Mennucci, 1996 .

The role of charge-transfer states in the spectral tuning of antenna complexes of purple bacteria

Benedetta Mennucci, Sandro Jurinovich, Lorenzo Cupellini, 2018, Photosynthesis Research.

What is solvatochromism?

Benedetta Mennucci, Alberto Marini, B. Mennucci, 2010, The journal of physical chemistry. B.

Solvation of N3- at the water surface: the polarizable continuum model approach.

Luca Frediani, Benedetta Mennucci, Laban Bondesson, 2006, The journal of physical chemistry. B.

Modeling absorption and fluorescence solvatochromism with QM/Classical approaches

Benedetta Mennucci, B. Mennucci, 2015 .

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

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

How solvent controls electronic energy transfer and light harvesting: toward a quantum-mechanical description of reaction field and screening effects.

Roberto Cammi, Benedetta Mennucci, Carles Curutchet, 2007, The journal of physical chemistry. B.

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 .

On the photophysics of carotenoids: a multireference DFT study of peridinin.

Benedetta Mennucci, Jacob Kongsted, Stefan Knecht, 2013, The journal of physical chemistry. B.

The role of magnetic-electric coupling in exciton-coupled ECD spectra: the case of bis-phenanthrenes.

Benedetta Mennucci, Sandro Jurinovich, Ciro A Guido, 2015, Chemical communications.

Quantum mechanical polarizable continuum model approach to the Kerr effect of pure liquids.

Roberto Cammi, Antonio Rizzo, Benedetta Mennucci, 2005, The journal of physical chemistry. B.

The role of the environment in electronic energy transfer: a molecular modeling perspective.

Benedetta Mennucci, Carles Curutchet, C. Curutchet, 2011, Physical chemistry chemical physics : PCCP.

Self-Consistent Field and Polarizable Continuum Model: A New Strategy of Solution for the Coupled Equations.

Giovanni Scalmani, Benedetta Mennucci, Michael J Frisch, 2011, Journal of chemical theory and computation.

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

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

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 .

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 .

How to model solvation of peptides? Insights from a quantum mechanical and molecular dynamics study of N-methylacetamide. 2. 15N and 17O nuclear shielding in water and in acetone.

Benedetta Mennucci, José M Martínez, 2005, The journal of physical chemistry. B.

Thiazole orange (TO) as a light-switch probe: a combined quantum-mechanical and spectroscopic study.

Benedetta Mennucci, Tarita Biver, Alberto Marini, 2011, Physical chemistry chemical physics : PCCP.

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 .

Quantum Calculations in Solution for Large to Very Large Molecules: A New Linear Scaling QM/Continuum Approach.

Benjamin Stamm, Giovanni Scalmani, Yvon Maday, 2014, The journal of physical chemistry letters.

Comment on “Reaction field treatment of charge penetration” [J. Chem. Phys. 112, 5558 (2000)]

Benedetta Mennucci, Eric Cancès, B. Mennucci, 2001 .

Modeling environment effects on spectroscopies through QM/classical models.

Benedetta Mennucci, B. Mennucci, 2013, Physical chemistry chemical physics : PCCP.

How to model solvation of peptides? Insights from a quantum-mechanical and molecular dynamics study of N-methylacetamide. 1. Geometries, infrared, and ultraviolet spectra in water.

Benedetta Mennucci, B. Mennucci, José M Martínez, 2005, The journal of physical chemistry. B.

Self-Consistent-Field Calculation of Pauli Repulsion and Dispersion Contributions to the Solvation Free Energy in the Polarizable Continuum Model

Benedetta Mennucci, Claudio Amovilli, C. Amovilli, 1997 .

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.

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.

Hybrid QM/MM Molecular Dynamics with AMOEBA Polarizable Embedding.

Jean-Philip Piquemal, Benedetta Mennucci, Louis Lagardère, 2017, Journal of chemical theory and computation.

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 .

Continuum Solvation Models in Chemical Physics

Roberto Cammi, Benedetta Mennucci, B. Mennucci, 2007 .

A TDDFT/MMPol/PCM model for the simulation of exciton-coupled circular dichroism spectra.

Benedetta Mennucci, Sandro Jurinovich, L. Di Bari, 2014, Physical chemistry chemical physics : PCCP.

Quantum Chemical Studies of Light Harvesting.

Benedetta Mennucci, Carles Curutchet, C. Curutchet, 2017, Chemical reviews.

Fluorescence Enhancement of Chromophores Close to Metal Nanoparticles. Optimal Setup Revealed by the Polarizable Continuum Model

Benedetta Mennucci, Stefano Corni, Sinisa Vukovic, 2009 .

A fast but accurate excitonic simulation of the electronic circular dichroism of nucleic acids: how can it be achieved?

Benedetta Mennucci, Sandro Jurinovich, L. Di Bari, 2016, Physical chemistry chemical physics : PCCP.

Fretting about FRET: failure of the ideal dipole approximation.

Benedetta Mennucci, Carles Curutchet, Brent P Krueger, 2009, Biophysical journal.

Perspective: Polarizable continuum models for quantum-mechanical descriptions.

Benedetta Mennucci, Filippo Lipparini, F. Lipparini, 2016, The Journal of chemical physics.

Delocalized excitons in natural light-harvesting complexes

Benedetta Mennucci, Seogjoo J. Jang, B. Mennucci, 2018, Reviews of Modern Physics.

Continuum Solvation Models: What Else Can We Learn from Them?

Benedetta Mennucci, B. Mennucci, 2010 .

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

Jacopo Tomasi, Benedetta Mennucci, Maurizio Cossi, 1998 .

The escaped charge problem in solvation continuum models

Benedetta Mennucci, Eric Cancès, B. Mennucci, 2001 .

MCSCF Study of the SN2 Menshutkin Reaction in Aqueous Solution within the Polarizable Continuum Model

Benedetta Mennucci, Claudio Amovilli, Franca Maria Floris, 1998 .

How solvent controls electronic energy transfer and light harvesting.

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

Definition of the hydrogen bond (IUPAC Recommendations 2011)

David J. Nesbitt, Pavel Hobza, Gautam R. Desiraju, 2011 .

Analytical first derivatives of molecular surfaces with respect to nuclear coordinates

Roberto Cammi, Benedetta Mennucci, Maurizio Cossi, 1996, J. Comput. Chem..

in light-harvesting proteins through nanoplasmonics †

Benedetta Mennucci, Stefano Caprasecca, Stefano Corni, 2018 .

A variational formulation of the polarizable continuum model.

Giovanni Scalmani, Benedetta Mennucci, Eric Cancès, 2010, The Journal of chemical physics.

Defining the hydrogen bond: An account (IUPAC Technical Report)

David J. Nesbitt, Pavel Hobza, Gautam R. Desiraju, 2011 .

Practical computation of electronic excitation in solution: vertical excitation model

Giovanni Scalmani, Benedetta Mennucci, Donald G. Truhlar, 2011 .

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 .

Surface-Enhanced Fluorescence within a Metal Nanoparticle Array: The Role of Solvent and Plasmon Couplings

Benedetta Mennucci, Stefano Corni, A. Sánchez-González, 2011 .

Toward a Unified Modeling of Environment and Bridge-Mediated Contributions to Electronic Energy Transfer: A Fully Polarizable QM/MM/PCM Approach.

Benedetta Mennucci, Stefano Caprasecca, Carles Curutchet, 2012, Journal of chemical theory and computation.

Classical Force Fields Tailored for QM Applications: Is It Really a Feasible Strategy?

Marco Campetella, Benedetta Mennucci, Oliviero Andreussi, 2017, Journal of chemical theory and computation.

Analytical derivatives for geometry optimization in solvation continuum models. I. Theory

Benedetta Mennucci, Eric Cancès, B. Mennucci, 1998 .

Continuum solvation models in chemical physics : from theory to applications

Roberto Cammi, Benedetta Mennucci, B. Mennucci, 2007 .

Towards an ab initio description of the optical spectra of light-harvesting antennae: application to the CP29 complex of photosystem II.

Thomas Renger, Benedetta Mennucci, Sandro Jurinovich, 2015, Physical chemistry chemical physics : PCCP.

New applications of integral equations methods for solvation continuum models: ionic solutions and liquid crystals

Benedetta Mennucci, Eric Cancès, B. Mennucci, 1998 .

Quantum, classical, and hybrid QM/MM calculations in solution: general implementation of the ddCOSMO linear scaling strategy.

Benjamin Stamm, Giovanni Scalmani, Yvon Maday, 2014, The Journal of chemical physics.

A Quantum Chemical Interpretation of Two-Dimensional Electronic Spectroscopy of Light-Harvesting Complexes.

Benedetta Mennucci, Sandro Jurinovich, Lorenzo Cupellini, 2017, Journal of the American Chemical Society.