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List of works by Benedetta Mennucci

13C Chemical Shielding Tensors: A Combined Solid-State NMR and DFT Study of the Role of Small-Amplitude Motions

A Photosensitive Liquid Crystal Studied by14N NMR,2H NMR, and DFT Calculations

A Prolific First Five Years

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

scientific article published on 24 June 2016

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

scientific article published on 17 May 2017

A Strategy for the Study of the Interactions between Metal–Dyes and Proteins with QM/MM Approaches: the Case of Iron–Gall Dye

article

A Subsystem TDDFT Approach for Solvent Screening Effects on Excitation Energy Transfer Couplings

scientific article published on 01 June 2010

A Synthetic Oxygen Sensor for Plants Based on Animal Hypoxia Signaling

scientific article published on 20 November 2018

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

scientific article published in August 2014

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

A polarizable QM/MM description of environment effects on NMR shieldings: from solvated molecules to pigment–protein complexes

A quantum chemical investigation of the solvatochromism of a phthalocyanine within a lipid bilayer: Comparison between continuum and atomistic models

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

scientific article published on 21 December 2006

A quantum mechanical strategy to investigate the structure of liquids: the cases of acetonitrile, formamide, and their mixture

scientific article published on 8 May 2008

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

article

A theoretical and experimental investigation of the spectroscopic properties of a DNA-intercalator salphen-type Zn(II) complex

scientific article published on 14 May 2014

A theoretical study of the copper(I)-catalyzed 1,3-dipolar cycloaddition reaction in dabco-based ionic liquids: the anion effect on regioselectivity.

scientific article published on 21 January 2010

A time-dependent polarizable continuum model: theory and application

scientific article published in April 2005

A variational formulation of the polarizable continuum model

article

Ab Initio Calculations of17O NMR-Chemical Shifts for Water. The Limits of PCM Theory and the Role of Hydrogen-Bond Geometry and Cooperativity

article by Roger A. Klein et al published July 2004 in Journal of Physical Chemistry A

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

scientific article published in 2000

Ab initio model to predict NMR shielding tensors for solutes in liquid crystals

article

Absolute Configuration of Natural Cyclohexene Oxides by Time Dependent Density Functional Theory Calculation of the Optical Rotation: The Absolute Configuration of (−)-Sphaeropsidone and (−)-Episphaeropsidone Revised

scientific article published on 07 August 2007

An Ab Initio Description of the Excitonic Properties of LH2 and Their Temperature Dependence

scientific article published on 28 October 2016

An integrated effective fragment—polarizable continuum approach to solvation: Theory and application to glycine

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

scientific article published in April 2013

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

article

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

article

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

Atomic Detail of Protein Folding Revealed by an Ab Initio Reappraisal of Circular Dichroism

article published in 2018

Auramine O interaction with DNA: a combined spectroscopic and TD-DFT analysis

scientific article published on 17 September 2019

Benchmarking Time-Dependent Density Functional Theory for Excited State Geometries of Organic Molecules in Gas-Phase and in Solution

scientific article published on 5 April 2013

Binding of model polycyclic aromatic hydrocarbons and carbamate-pesticides to DNA, BSA, micelles and liposomes

scientific article published on 24 June 2019

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

article

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

article

Can we control the electronic energy transfer in molecular dyads through metal nanoparticles? A QM/continuum investigation

scientific article

Carotenoids and light-harvesting: from DFT/MRCI to the Tamm-Dancoff approximation

scientific article published on 29 January 2015

Cationic dye dimers: a theoretical study

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

article

Charge transfer from the carotenoid can quench chlorophyll excitation in antenna complexes of plants

scientific article published on 31 January 2020

Choosing a Functional for Computing Absorption and Fluorescence Band Shapes with TD-DFT.

scientific article published on 16 May 2013

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

scientific article published on 16 September 2015

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

scientific article

Coherence in carotenoid-to-chlorophyll energy transfer

scientific article published in Nature Communications

Combined Experimental and Theoretical Study of Efficient and Ultrafast Energy Transfer in a Molecular Dyad

Combining Microsolvation and Polarizable Continuum Studies: New Insights in the Rotation Mechanism of Amides in Water

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

scientific article published on 8 January 2016

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

Computational Studies of Environmental Effects and Their Interplay With Experiment

Conformational analysis of Gly-Ala-NHMe in D(2)O and DMSO solutions: a two-dimensional infrared spectroscopy study

scientific article

Conformations of Banana-Shaped Molecules Studied by2H NMR Spectroscopy in Liquid Crystalline Solvents

article published in 2007

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

article

Continuum Solvent Approaches

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

article

Coupled Cluster Theory with Induced Dipole Polarizable Embedding for Ground and Excited States

scientific article published on 17 July 2019

Coupling Real-Time Time-Dependent Density Functional Theory with Polarizable Force Field

scientific article published on 10 October 2017

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

scientific article published on 19 November 2018

DFT Calculation of Deuterium Quadrupolar Tensor in Crystal Anthracene

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

article

Definition of the hydrogen bond (IUPAC Recommendations 2011)

scientific article published on 8 January 2011

Density functional study of the optical rotation of glucose in aqueous solution

scientific article published in November 2004

Density-Dependent Formulation of Dispersion-Repulsion Interactions in Hybrid Multiscale Quantum/Molecular Mechanics (QM/MM) Models.

scientific article published on 13 February 2018

Determination of Order Parameters in Laterally Fluorosubstituted Terphenyls by19F-NMR, Optical and Dielectric Anisotropies

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

scientific article published in November 2006

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

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

scientific article published on 5 March 2008

Dye Stabilization and Wavelength Tunability in Lasing Fibers Based on DNA

scientific article published on 16 September 2020

EXAT: EXcitonic analysis tool.

scientific article published on 19 November 2017

Editorial: 2017 in Perspective

scientific article published in January 2018

Efficient Photoinduced Charge Separation in a BODIPY–C60 Dyad

Electron Transfer in a Radical Ion Pair: Quantum Calculations of the Solvent Reorganization Energy

scientific article published in December 2006

Electron and excitation energy transfers in covalently linked donor-acceptor dyads: mechanisms and dynamics revealed using quantum chemistry

scientific article

Electronic Couplings for Resonance Energy Transfer from CCSD Calculations: From Isolated to Solvated Systems

article published in 2015

Electronic Energy Transfer in Condensed Phase Studied by a Polarizable QM/MM Model

Electronic Excitations in Nonpolar Solvents: Can the Polarizable Continuum Model Accurately Reproduce Solvent Effects?

scientific article published on 10 October 2014

Electronic Excitations in Solution: The Interplay between State Specific Approaches and a Time-Dependent Density Functional Theory Description

scientific article published on 6 November 2015

Electronic couplings for photo-induced processes from subsystem time-dependent density-functional theory: The role of the diabatization

scientific article published on 01 November 2020

Electronic energy transfer in biomacromolecules

Electronic excitation energies in solution at equation of motion CCSD level within a state specific polarizable continuum model approach

scientific article published in February 2010

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

article

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

article

Electrostatic versus Resonance Interactions in Photoreceptor Proteins: The Case of Rhodopsin

scientific article

Elucidating the role of structural fluctuations, and intermolecular and vibronic interactions in the spectroscopic response of a bacteriophytochrome

scientific article published on 07 April 2020

Embedding effects on charge-transport parameters in molecular organic materials

article

Energy flow in the cryptophyte PE545 antenna is directed by bilin pigment conformation

scientific article published on 5 October 2012

Energy, Structures, and Response Properties with a Fully Coupled QM/AMOEBA/ddCOSMO Implementation

scientific article published on 06 September 2021

Environmental effects on the spectroscopic properties of gallic acid: a combined classical and quantum mechanical study

scientific article

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

scientific article

Excitation energy transfer in donor-bridge-acceptor systems: a combined quantum-mechanical/classical analysis of the role of the bridge and the solvent

scientific article published on 6 May 2014

Excited State Dipole Moments in Solution: Comparison between State-Specific and Linear-Response TD-DFT Values

scientific article published on 31 January 2018

Excited state Born-Oppenheimer molecular dynamics through coupling between time dependent DFT and AMOEBA

scientific article published on 26 August 2020

Excited state characterization of carbonyl containing carotenoids: a comparison between single and multireference descriptions

scientific article published on 21 June 2017

Excited state gradients for a state-specific continuum solvation approach: The vertical excitation model within a Lagrangian TDDFT formulation

scientific article published in May 2017

Excited states and solvatochromic shifts within a nonequilibrium solvation approach

scientific article from 1998

Excited-State Decay Pathways of Molecular Rotors: Twisted Intermediate or Conical Intersection?

Excited-State Geometries of Solvated Molecules: Going Beyond the Linear-Response Polarizable Continuum Model

scientific article published on May 2014

Excited-State Gradients in Polarizable QM/MM Models: An Induced Dipole Formulation

scientific article

Excited-State Vibrations of Solvated Molecules: Going Beyond the Linear-Response Polarizable Continuum Model

article

Excited-state calculations with TD-DFT: from benchmarks to simulations in complex environments ⬇️

scientific article published on August 31, 2011

Exciton properties and optical spectra of light harvesting complex II from a fully atomistic description

scientific article published on 14 July 2020

Exciton transport in the PE545 complex: insight from atomistic QM/MM-based quantum master equations and elastic network models

scientific article

Excitonic splitting in conjugated molecular materials: A quantum mechanical model including interchain interactions and dielectric effects

article

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

scientific article published on 22 July 2013

FemEx-female excellence in theoretical and computational chemistry

Fine control of chlorophyll-carotenoid interactions defines the functionality of light-harvesting proteins in plants.

scientific article published on 24 October 2017

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

article

Fluorescence and phosphorescence of acetone in neat liquid and aqueous solution studied by QM/MM and PCM approaches

Fluorescent dyes in the context of DNA-binding: The case of Thioflavin T

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

scientific article published in March 2006

Freezing of Molecular Motions Probed by Cryogenic Magic Angle Spinning NMR

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

scientific article published on 31 January 2018

Fretting about FRET: failure of the ideal dipole approximation

scientific article published on June 2009

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

Full cLR-PCM calculations of the solvatochromic effects on emission energies

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

scientific article published in March 2006

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

scientific article published in April 2014

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

article

How Solvent Controls Electronic Energy Transfer and Light Harvesting

scientific article published on 06 June 2007

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

article

How the Molecular Environment Controls Excitation Energy Transfer and Light Harvesting: a Quantum Mechanical Model

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

scientific article published on 16 November 2007

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

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

scientific article

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

scientific article

How to model solvent effects on molecular properties using quantum chemistry? Insights from polarizable discrete or continuum solvation models

scientific article

Hybrid QM/MM Molecular Dynamics with AMOEBA Polarizable Embedding.

scientific article published on 31 July 2017

Hydrogen Bond versus Polar Effects: An Ab Initio Analysis on n → π* Absorption Spectra and N Nuclear Shieldings of Diazines in Solution

article

Impact of Electronic Fluctuations and Their Description on the Exciton Dynamics in the Light-Harvesting Complex PE545.

scientific article published on 23 January 2017

In the Limelight

scientific article

In the Limelight.

scientific article published in August 2017

In the Limelight: Perspective Collections on Perovskites

scientific article

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

article

Integrated NMR and Computational Study of Push–Pull NLO Probes: Interplay of Solvent and Structural Effects

Introducing QMC/MMpol: Quantum Monte Carlo in Polarizable Force Fields for Excited States

scientific article published on 22 March 2016

Is energy transfer limiting multiphotochromism? answers from ab initio quantifications

scientific article published on 23 December 2016

JPCL: A Dynamic Journal with a Global Reach

scientific article published on 01 January 2019

Limits and potentials of quantum chemical methods in modelling photosynthetic antennae

scientific article published on 13 April 2015

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

Modeling absorption and fluorescence solvatochromism with QM/Classical approaches

Modeling environment effects on spectroscopies through QM/classical models ⬇️

scientific article published on February 6, 2013

Modeling excitation energy transfer in multi-BODIPY architectures

scientific article published on 15 February 2017

Modeling hole transport in wet and dry DNA.

scientific article published in April 2010

Modeling solvent effects on chiroptical properties

article

Modeling the solvation of peptides. The case of (s)-N-acetylproline amide in liquid water

scientific article

Modelling excitation energy transfer in covalently linked molecular dyads containing a BODIPY unit and a macrocycle

scientific article published on 4 January 2018

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

article

Modern Theories of Continuum Models

Modulation of the optical response of polyethylene films containing luminescent perylene chromophores

scientific article published on 5 March 2008

Molecular Mechanisms of Activation in the Orange Carotenoid Protein Revealed by Molecular Dynamics

scientific article published on 17 December 2020

Molecular basis of the exciton-phonon interactions in the PE545 light-harvesting complex

scientific article published in August 2014

Molecular properties in solution described with a continuum solvation model

article

Multiconfigurational self-consistent field linear response for the polarizable continuum model: Theory and application to ground and excited-state polarizabilities of para-nitroaniline in solution

article

Negative Solvatochromism in a N-Linked p-Pyridiniumcalix[4]arene Derivative

scientific article published on 02 April 2019

Negative solvatochromism of push–pull biphenyl compounds: a theoretical study

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

scientific article published in 2009

Nonequilibrium Environment Dynamics in a Frequency-Dependent Polarizable Embedding Model

scientific article published on 4 December 2018

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

article

Nonplasmonic Metal Particles as Excitation Energy Transfer Acceptors: an Unexpected Efficiency Revealed by Quantum Mechanics

scholarly article by Aurora Muñoz-Losa et al published 25 August 2009 in Journal of Physical Chemistry C

Nonsymmetric bent-core liquid crystals based on a 1,3,4-thiadiazole core unit and their nematic mesomorphism

article published in 2011

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

scientific article published on 18 June 2013

On the TD-DFT accuracy in determining single and double bonds in excited-state structures of organic molecules

scientific article published on 2 December 2010

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

scientific article

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

scientific article

Optical Signatures of OBO Fluorophores: A Theoretical Analysis

scientific article published in February 2014

Orientational order of fluorinated mesogens containing the 1,3,2-dioxaborinane ring: a multidisciplinary approach

scientific article

Orientational order of two fluoro- and isothiocyanate-substituted nematogens by combination of 13C NMR spectroscopy and DFT calculations

scientific article published on 18 March 2014

Perspective Collections in the Limelight

scientific article published in October 2017

Perspective: Polarizable continuum models for quantum-mechanical descriptions

scientific article published on 28 April 2016

Photoinduced electron transfer in 5-bromouracil labeled DNA. A contrathermodynamic mechanism revisited by electron transfer theories

scientific article published in 2019

Photoprotection and triplet energy transfer in higher plants: the role of electronic and nuclear fluctuations

scientific article published on 7 April 2016

Photosynthetic light-harvesting is tuned by the heterogeneous polarizable environment of the protein

scientific article

Planar vs. twisted intramolecular charge transfer mechanism in Nile Red: new hints from theory

scientific article

Plasmon Enhanced Light Harvesting: Multiscale Modeling of the FMO Protein Coupled with Gold Nanoparticles

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

scientific article published on 30 August 2013

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

scientific article published on 4 August 2011

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

article

Polarizable QM/Classical Approaches for the Modeling of Solvation Effects on UV-Vis and Fluorescence Spectra: An Integrated Strategy.

scientific article published on 13 December 2017

Polarizable QM/MM Multiconfiguration Self-Consistent Field Approach with State-Specific Corrections: Environment Effects on Cytosine Absorption Spectrum

scientific article published on 4 March 2015

Polarizable continuum model

article

Polarizable embedding QM/MM: the future gold standard for complex (bio)systems?

scientific article published on 26 June 2020

Polarizable molecular dynamics in a polarizable continuum solvent

scientific article published on 26 January 2015

Practical computation of electronic excitation in solution: vertical excitation model

article

Predicting infinite dilution activity coefficients with the group contribution solvation model: an extension of its applicability to aqueous systems

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

Preface

Probing the interactions between disulfide-based ligands and gold nanoparticles using a functionalised fluorescent perylene-monoimide dye.

scientific article

Properties and Spectroscopies

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

scholarly article published 2009

Publisher’s Note: “A time-dependent polarizable continuum model: Theory and application” [J. Chem. Phys. 122, 154501 (2005)]

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

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

scientific article published on 27 February 2014

Quantum Chemical Modeling of the Photoinduced Activity of Multichromophoric Biosystems

scientific article published on 05 July 2019

Quantum Chemical Studies of Light Harvesting

scientific article published on 9 March 2016

Quantum Mechanical Approach to Solvent Effects on the Optical Properties of Metal Nanoparticles and Their Efficiency As Excitation Energy Transfer Acceptors

article published in 2010

Quantum Mechanical Polarizable Continuum Model Approach to the Kerr Effect of Pure Liquids

scientific article published in October 2005

Quantum chemical modeling of the cardiolipin headgroup

scientific article published in April 2010

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

article

Quantum mechanical continuum solvation models.

scientific article

Quantum mechanical methods applied to excitation energy transfer: a comparative analysis on excitation energies and electronic couplings.

scientific article published in July 2008

Quantum mechanical study of the solvent-dependence of electronic energy transfer rates in a Bodipy closely-spaced dyad ⬇️

scientific article published on July 20, 2011

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

scientific article published in November 2014

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

scientific article published in September 2004

Quantum-mechanical studies of NMR properties of solutes in liquid crystals: a new strategy to determine orientational order parameters.

scientific article published in February 2005

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

scientific article published in November 2004

Reaching Out with Physical Chemistry

scientific article published in January 2016

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

article

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

article

Second-order Mø øller–Plesset second derivatives for the polarizable continuum model: theoretical bases and application to solvent effects in electrophilic bromination of ethylene

scientific article published on 30 January 2004

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

scientific article published on 24 January 2011

Self-consistent quantum mechanical model for the description of excitation energy transfers in molecules at interfaces

scientific article published in August 2006

Shaping excitons in light-harvesting proteins through nanoplasmonics

scientific article published on 19 June 2018

Simple Protocol for Capturing Both Linear-Response and State-Specific Effects in Excited-State Calculations with Continuum Solvation Models

scientific article published on 05 July 2021

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

scientific article

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

Solvatation als Ursache für die unerwartete Nucleophilie-Reihung von Peroxid-Anionen

Solvation Accounts for the Counterintuitive Nucleophilicity Ordering of Peroxide Anions.

scientific article published on 16 August 2017

Solvation at Surfaces and Interfaces: A Quantum-Mechanical/Continuum Approach Including Nonelectrostatic Contributions

scientific article published on 24 February 2014

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

scientific article published in March 2005

Solvation of N3-at the Water Surface: The Polarizable Continuum Model Approach

article

Solvation of coumarin 153 in supercritical fluoroform

scientific article published in March 2006

Solvent Effects on Cyanine Derivatives: A PCM Investigation

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

article

Solvent Effects on Nuclear Shieldings: Continuum or Discrete Solvation Models To Treat Hydrogen Bond and Polarity Effects?

article

Solvent Effects on the Electronic Spectra: An Extension of the Polarizable Continuum Model to the ZINDO Method

article

Solvent effects on static and dynamic polarizability and hyperpolarizabilities of acetonitrile

Solvent effects on the electronic absorption spectrum of camphor using continuum, discrete or explicit approaches

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

Spatial and Electronic Correlations in the PE545 Light-Harvesting Complex

scientific article published on 11 January 2013

Structure versus solvent effects on nonlinear optical properties of push-pull systems: a quantum-mechanical study based on a polarizable continuum model.

scientific article published in December 2009

Structures and Properties of Electronically Excited Chromophores in Solution from the Polarizable Continuum Model Coupled to the Time-Dependent Density Functional Theory

article

Successes & challenges in the atomistic modeling of light-harvesting and its photoregulation

scientific article published on 03 August 2019

Superexchange-mediated electronic energy transfer in a model dyad

article

Surface Hopping within an Exciton Picture. An Electrostatic Embedding Scheme

Surface hopping within an exciton picture - An electrostatic embedding scheme

article

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

Synthesis, Chiroptical Properties and Density Functional Theory Calculations of 3,3’-Biphenyl-2,2’-BiTropone

TD-DFT Assessment of Functionals for Optical 0-0 Transitions in Solvated Dyes

scientific article published on 22 June 2012

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

article published in 2003

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

article published in 2001

The Dynamic Origin of Color Tuning in Proteins Revealed by a Carotenoid Pigment

scientific article published on 25 April 2018

The Fenna-Matthews-Olson Protein Revisited: A Fully Polarizable (TD)DFT/MM Description

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

The JPC Periodic Table

scientific article published on 01 July 2019

The JPC Periodic Table

article by George C. Schatz et al published 1 July 2019 in Journal of Physical Chemistry A

The JPC Periodic Table

scientific article published on 18 July 2019

The JPC Periodic Table

The JPCL New Year's Editorial.

scientific article published in January 2017

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

article

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

The Simulation of UV-Vis Spectroscopy with Computational Methods

The effects of solvation in the theoretical spectra of cationic dyes

article published in 2005

The energy transfer model of nonphotochemical quenching: Lessons from the minor CP29 antenna complex of plants

scientific article published on 25 July 2020

The escaped charge problem in solvation continuum models

article

The key to the yellow-to-cyan tuning in the green fluorescent protein family is polarisation

scientific article published on 29 August 2019

The modeling and simulation of the liquid phase

The modeling of the absorption lineshape for embedded molecules through a polarizable QM/MM approach

scientific article published on 26 March 2018

The molecular mechanisms of light adaption in light-harvesting complexes of purple bacteria revealed by a multiscale modeling

scientific article published on 27 September 2019

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

scientific article published on 3 March 2018

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

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

scientific article published on May 19, 2011

The structural changes in the signaling mechanism of bacteriophytochromes in solution revealed by a multiscale computational investigation

scientific article

Theoretical Quantification of the Modified Photoactivity of Photochromes Grafted on Metallic Nanoparticles

Theoretical Study of Guanine from Gas Phase to Aqueous Solution: Role of Tautomerism and Its Implications in Absorption and Emission Spectra

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

Theoretical investigation of the mechanism and dynamics of intramolecular coherent resonance energy transfer in soft molecules: a case study of dithia-anthracenophane

scientific article published on 4 November 2010

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

scientific article

Through-bond Versus Through-Space Contributions on Excitation Energy Transfer in Condensed Phase

Time dependent solvation: a new frontier for quantum mechanical continuum models

scientific article published on 15 October 2005

Time-Dependent Complete Active Space Embedded in a Polarizable Force Field

scientific article published on 28 January 2019

Time-dependent non-equilibrium dielectric response in QM/continuum approaches

scientific article published in January 2015

Toward Reliable Prediction of the Energy Ladder in Multichromophoric Systems: A Benchmark Study on the FMO Light-Harvesting Complex

scientific article published on 3 October 2013

Toward a General Formulation of Dispersion Effects for Solvation Continuum Models

article

Toward a Molecular Scale Interpretation of Excitation Energy Transfer in Solvated Bichromophoric Systems

scientific article published in 2005

Toward a Quantum-Mechanical Description of 2D-IR Spectra of Solvated Systems: The Vibrational Mode Coupling within A Polarizable Continuum Model

article

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

article

Towards a Molecular Scale Interpretation of Excitation Energy Transfer in Solvated Bichromophoric Systems. II. The Through-Bond Contribution

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

scientific article

Towards large scale hybrid QM/MM dynamics of complex systems with advanced point dipole polarizable embeddings

scientific article published on 11 June 2019

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

article by Roberto Cammi et al published February 2008 in Chemical Physics

Ultrafast light harvesting dynamics in the cryptophyte phycocyanin 645.

scientific article published on 12 July 2007

Understanding the influence of disorder on the exciton dynamics and energy transfer in Zn-phthalocyanine H-aggregates

scientific article published on 01 August 2018

Unveiling Solvents Effect on Excited-State Polarizabilities with the Corrected Linear-Response Model

article

Using molecular dynamics and quantum mechanics calculations to model fluorescence observables

scientific article published on 22 March 2011

Vibrational Circular Dichroism within the Polarizable Continuum Model: A Theoretical Evidence of Conformation Effects and Hydrogen Bonding for (S)-(−)-3-Butyn-2-ol in CCl4Solution

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