Going beyond the vertical approximation with time-dependent density functional theory

Taking Up the Cyanine Challenge with Quantum Tools

(2015) Boris Le Guennic et al.   ACCOUNTS OF CHEMICAL RESEARCH

A Combined Experimental-Computational Investigation to Uncover the Puzzling (Chiro-)optical Response of Pyridocyclophanes: One- and Two-Photon Spectra

(2015) Daniele Padula et al.   CHEMISTRY-A EUROPEAN JOURNAL

Vibronic Coupling Investigation to Compute Phosphorescence Spectra of Pt(II) Complexes

(2015) Fanny Vazart et al.   INORGANIC CHEMISTRY

Modeling absorption and fluorescence solvatochromism with QM/Classical approaches

(2015) Benedetta Mennucci   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Vibrationally resolved NEXAFS at C and N K-edges of pyridine, 2-fluoropyridine and 2,6-difluoropyridine: A combined experimental and theoretical assessment

(2015) Alberto Baiardi et al.   JOURNAL OF CHEMICAL PHYSICS

A systematic benchmark of the ab initio Bethe-Salpeter equation approach for low-lying optical excitations of small organic molecules

(2015) Fabien Bruneval et al.   JOURNAL OF CHEMICAL PHYSICS

Modeling Solvent Broadening on the Vibronic Spectra of a Series of Coumarin Dyes. From Implicit to Explicit Solvent Models

(2015) Javier Cerezo et al.   Journal of Chemical Theory and Computation

Why Do TD-DFT Excitation Energies of BODIPY/Aza-BODIPY Families Largely Deviate from Experiment? Answers from Electron Correlated and Multireference Methods

(2015) Mohammad R. Momeni et al.   Journal of Chemical Theory and Computation

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

(2015) Ciro A. Guido et al.   Journal of Chemical Theory and Computation

TD-DFT Benchmark on Inorganic Pt(II) and Ir(III) Complexes

(2015) Camille Latouche et al.   Journal of Chemical Theory and Computation

0–0 Energies Using Hybrid Schemes: Benchmarks of TD-DFT, CIS(D), ADC(2), CC2, and BSE/GW formalisms for 80 Real-Life Compounds

(2015) Denis Jacquemin et al.   Journal of Chemical Theory and Computation

Benchmarking the Bethe–Salpeter Formalism on a Standard Organic Molecular Set

(2015) Denis Jacquemin et al.   Journal of Chemical Theory and Computation

Toward assessment of density functionals for vibronic coupling in two-photon absorption: A case study of 4-nitroaniline

(2015) Robert Zaleśny et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Molecular Structure–Intersystem Crossing Relationship of Heavy-Atom-Free BODIPY Triplet Photosensitizers

(2015) Shaomin Ji et al.   JOURNAL OF ORGANIC CHEMISTRY

Excited States of Ladder-Type π-Conjugated Dyes with a Joint SOS-CIS(D) and PCM-TD-DFT Approach

(2015) Siwar Chibani et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Absorption and Emission Spectral Shapes of a Prototype Dye in Water by Combining Classical/Dynamical and Quantum/Static Approaches

(2015) Alessio Petrone et al.   JOURNAL OF PHYSICAL CHEMISTRY A

In Situ Resonant UV-Raman Spectroscopy of Polycyclic Aromatic Hydrocarbons

(2015) Matteo Signorile et al.   Journal of Physical Chemistry C

Spectral Characteristics of Chemical Enhancement on SERS of Benzene-like Derivatives: Franck–Condon and Herzberg–Teller Contributions

(2015) Liqian Liu et al.   Journal of Physical Chemistry C

Disentangling vibronic and solvent broadening effects in the absorption spectra of coumarin derivatives for dye sensitized solar cells

(2015) Javier Cerezo et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Exploring approximations to theGWself-energy ionic gradients

(2015) C. Faber et al.   PHYSICAL REVIEW B

Validation of a computational protocol to simulate near IR phosphorescence spectra for Ru(II) and Ir(III) metal complexes

(2015) Fanny Vazart et al.   THEORETICAL CHEMISTRY ACCOUNTS

Virtual eyes for technology and cultural heritage: towards computational strategy for new and old indigo-based dyes

(2015) Vincenzo Barone et al.   THEORETICAL CHEMISTRY ACCOUNTS

The Lineshape of the Electronic Spectrum of the Green Fluorescent Protein Chromophore, Part I: Gas Phase

(2014) Mehdi D. Davari et al.   CHEMPHYSCHEM

Quantum-Classical Calculation of the Absorption and Emission Spectral Shapes of Oligothiophenes at Low and Room Temperature by First-Principle Calculations

(2014) Roberto Improta et al.   CHEMPHYSCHEM

Magnetic Circular Dichroism of Porphyrin Lanthanide M3+Complexes

(2014) Valery Andrushchenko et al.   CHIRALITY

Fluorescence in Rhoda- and Iridacyclopentadienes Neglecting the Spin–Orbit Coupling of the Heavy Atom: The Ligand Dominates

(2014) Andreas Steffen et al.   INORGANIC CHEMISTRY

Generalized time-dependent approaches to vibrationally resolved electronic and Raman spectra: Theory and applications

(2014) Wanzhen Liang et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

A general time-dependent route to Resonance-Raman spectroscopy including Franck-Condon, Herzberg-Teller and Duschinsky effects

(2014) Alberto Baiardi et al.   JOURNAL OF CHEMICAL PHYSICS

The third-order algebraic diagrammatic construction method (ADC(3)) for the polarization propagator for closed-shell molecules: Efficient implementation and benchmarking

(2014) Philipp H. P. Harbach et al.   JOURNAL OF CHEMICAL PHYSICS

Assessment of density functional theory based ΔSCF (self-consistent field) and linear response methods for longest wavelength excited states of extended π-conjugated molecular systems

(2014) Michael Filatov et al.   JOURNAL OF CHEMICAL PHYSICS

Time-dependent approach to spin-vibronic coupling: Implementation and assessment

(2014) Mihajlo Etinski et al.   JOURNAL OF CHEMICAL PHYSICS

Electronic Band Shapes Calculated with Optimally Tuned Range-Separated Hybrid Functionals

(2014) Barry Moore et al.   Journal of Chemical Theory and Computation

Electronic Excitations in Push–Pull Oligomers and Their Complexes with Fullerene from Many-Body Green’s Functions Theory with Polarizable Embedding

(2014) Björn Baumeier et al.   Journal of Chemical Theory and Computation

Improving the Accuracy of Excited-State Simulations of BODIPY and Aza-BODIPY Dyes with a Joint SOS-CIS(D) and TD-DFT Approach

(2014) Siwar Chibani et al.   Journal of Chemical Theory and Computation

Applications of Time Dependent and Time Independent Density Functional Theory to the First π to π* Transition in Cyanine Dyes

(2014) Hristina Zhekova et al.   Journal of Chemical Theory and Computation

Combining the Bethe–Salpeter Formalism with Time-Dependent DFT Excited-State Forces to Describe Optical Signatures: NBO Fluoroborates as Working Examples

(2014) Paul Boulanger et al.   Journal of Chemical Theory and Computation

Performance of an Optimally Tuned Range-Separated Hybrid Functional for 0–0 Electronic Excitation Energies

(2014) Denis Jacquemin et al.   Journal of Chemical Theory and Computation

Benchmark Many-Body GW and Bethe–Salpeter Calculations for Small Transition Metal Molecules

(2014) Sabine Körbel et al.   Journal of Chemical Theory and Computation

Theoretical Determination of Electronic Spectra and Intersystem Spin–Orbit Coupling: The Case of Isoindole-BODIPY Dyes

(2014) Marta E. Alberto et al.   Journal of Chemical Theory and Computation

Optical Signatures of OBO Fluorophores: A Theoretical Analysis

(2014) Siwar Chibani et al.   Journal of Chemical Theory and Computation

TDDFT Assessment of Functionals for Optical 0–0 Transitions in Small Radicals

(2014) Loïc Barnes et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Toward Fully Nonempirical Simulations of Optical Band Shapes of Molecules in Solution: A Case Study of Heterocyclic Ketoimine Difluoroborates

(2014) Robert Zaleśny et al.   JOURNAL OF PHYSICAL CHEMISTRY A

How Method-Dependent Are Calculated Differences between Vertical, Adiabatic, and 0–0 Excitation Energies?

(2014) Changfeng Fang et al.   JOURNAL OF PHYSICAL CHEMISTRY A

An integrated computational tool to model the broadening of the absorption bands of flexible dyes in solution: cationic chromophores as test cases

(2014) Enrico Benassi et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

First-principle computation of absorption and fluorescence spectra in solution accounting for vibronic structure, temperature effects and solvent inhomogenous broadening

(2014) Francisco José Avila Ferrer et al.   Computational and Theoretical Chemistry

Ground state structures and electronic excitations of biological chromophores at Quantum Monte Carlo/Many Body Green’s Function Theory level

(2014) Daniele Varsano et al.   Computational and Theoretical Chemistry

Excited-states of BODIPY–cyanines: ultimate TD-DFT challenges?

(2014) Azzam Charaf-Eddin et al.   RSC Advances

The algebraic diagrammatic construction scheme for the polarization propagator for the calculation of excited states

(2014) Andreas Dreuw et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

TD-DFT benchmarks: A review

(2013) Adèle D. Laurent et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Computing UV/vis spectra from the adiabatic and vertical Franck-Condon schemes with the use of Cartesian and internal coordinates

(2013) Jan P. Götze et al.   JOURNAL OF CHEMICAL PHYSICS

Application of the scaled-opposite-spin approximation to algebraic diagrammatic construction schemes of second order

(2013) Caroline M. Krauter et al.   JOURNAL OF CHEMICAL PHYSICS

Boranil and Related NBO Dyes: Insights From Theory

(2013) Siwar Chibani et al.   Journal of Chemical Theory and Computation

Harmonic Models in Cartesian and Internal Coordinates to Simulate the Absorption Spectra of Carotenoids at Finite Temperatures

(2013) Javier Cerezo et al.   Journal of Chemical Theory and Computation

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

(2013) Azzam Charaf-Eddin et al.   Journal of Chemical Theory and Computation

Is the Tamm-Dancoff Approximation Reliable for the Calculation of Absorption and Fluorescence Band Shapes?

(2013) Agisilaos Chantzis et al.   Journal of Chemical Theory and Computation

First Principles Studies of the Vibrationally Resolved Magnetic Circular Dichroism Spectra of Biphenylene

(2013) Na Lin et al.   Journal of Chemical Theory and Computation

Insights for an Accurate Comparison of Computational Data to Experimental Absorption and Emission Spectra: Beyond the Vertical Transition Approximation

(2013) Francisco J. Avila Ferrer et al.   Journal of Chemical Theory and Computation

Duschinsky, Herzberg–Teller, and Multiple Electronic Resonance Interferential Effects in Resonance Raman Spectra and Excitation Profiles. The Case of Pyrene

(2013) Francisco J. Avila Ferrer et al.   Journal of Chemical Theory and Computation

General Time Dependent Approach to Vibronic Spectroscopy Including Franck–Condon, Herzberg–Teller, and Duschinsky Effects

(2013) Alberto Baiardi et al.   Journal of Chemical Theory and Computation

Vibronic Coupling Dominates the Electronic Circular Dichroism of the Benzene Chromophore 1Lb band

(2013) Gennaro Pescitelli et al.   JOURNAL OF ORGANIC CHEMISTRY

Electronic Circular Dichroism in Exciton-Coupled Dimers: Vibronic Spectra from a General All-Coordinates Quantum-Dynamical Approach

(2013) Daniele Padula et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Resonant hot charge-transfer excitations in fullerene-porphyrin complexes: Many-body Bethe-Salpeter study

(2013) Ivan Duchemin et al.   PHYSICAL REVIEW B

Revisiting the optical signatures of BODIPY with ab initio tools

(2013) Siwar Chibani et al.   Chemical Science

Progress in Time-Dependent Density-Functional Theory

(2012) M.E. Casida et al.   Annual Review of Physical Chemistry

The magnetic circular dichroism (MCD) and absorption studies of 1,8-naphthalimide. The theoretical analysis in terms of density functional (DF) and coupled cluster (CC) theories

(2012) Tomasz Seidler et al.   CHEMICAL PHYSICS LETTERS

The calculations of excited-state properties with Time-Dependent Density Functional Theory

(2012) Carlo Adamo et al.   CHEMICAL SOCIETY REVIEWS

Theoretical Insight into the Origin of Large Stokes Shift and Photophysical Properties of Anilido-Pyridine Boron Difluoride Dyes

(2012) Jun-Ling Jin et al.   CHEMPHYSCHEM

Efficient and automatic calculation of optical band shapes and resonance Raman spectra for larger molecules within the independent mode displaced harmonic oscillator model

(2012) Taras Petrenko et al.   JOURNAL OF CHEMICAL PHYSICS

Vibronic coupling simulations for linear and nonlinear optical processes: Theory

(2012) Daniel W. Silverstein et al.   JOURNAL OF CHEMICAL PHYSICS

Hierarchical transformation of Hamiltonians with linear and quadratic couplings for nonadiabatic quantum dynamics: Application to the ππ*/nπ* internal conversion in thymine

(2012) David Picconi et al.   JOURNAL OF CHEMICAL PHYSICS

Harnessing the meta-generalized gradient approximation for time-dependent density functional theory

(2012) Jefferson E. Bates et al.   JOURNAL OF CHEMICAL PHYSICS

On the Computation of Adiabatic Energies in Aza-Boron-Dipyrromethene Dyes

(2012) Siwar Chibani et al.   Journal of Chemical Theory and Computation

Vibrationally Resolved Absorption and Emission Spectra of Dithiophene in the Gas Phase and in Solution by First-Principle Quantum Mechanical Calculations

(2012) E. Stendardo et al.   Journal of Chemical Theory and Computation

Excited States of Dicyanovinyl-Substituted Oligothiophenes from Many-Body Green’s Functions Theory

(2012) Björn Baumeier et al.   Journal of Chemical Theory and Computation

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

(2012) Denis Jacquemin et al.   Journal of Chemical Theory and Computation

Generating Function Approach to the Calculation of Spectral Band Shapes of Free-Base Chlorin Including Duschinsky and Herzberg–Teller Effects

(2012) Raffaele Borrelli et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Theoretical Insights into the Aggregation-Induced Emission by Hydrogen Bonding: A QM/MM Study

(2012) Qunyan Wu et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Describing Two-Photon Absorptivity of Fluorescent Proteins with a New Vibronic Coupling Mechanism

(2012) M. Drobizhev et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Impact of Vibronic Couplings on Perceived Colors: Two Anthraquinones as a Working Example

(2012) Denis Jacquemin et al.   Journal of Physical Chemistry Letters

Color prediction from first principle quantum chemistry computations: a case of alizarin dissolved in methanol

(2012) Piotr Cysewski et al.   NEW JOURNAL OF CHEMISTRY

Vibrationally resolved circular dichroism spectra of a molecule with isotopically engendered chirality

(2012) Na Lin et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Implementation and validation of a multi-purpose virtual spectrometer for large systems in complex environments

(2012) Vincenzo Barone et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Comparison of vertical and adiabatic harmonic approaches for the calculation of the vibrational structure of electronic spectra

(2012) Francisco José Avila Ferrer et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Benchmarks for 0–0 transitions of aromatic organic molecules: DFT/B3LYP, ADC(2), CC2, SOS-CC2 and SCS-CC2 compared to high-resolution gas-phase data

(2012) Nina O. C. Winter et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Franck–Condon factors in curvilinear coordinates: the photoelectron spectrum of ammonia

(2012) Amedeo Capobianco et al.   THEORETICAL CHEMISTRY ACCOUNTS

Charge-transfer excitations in molecular donor-acceptor complexes within the many-body Bethe-Salpeter approach

(2011) X. Blase et al.   APPLIED PHYSICS LETTERS

Differences in Two-Photon and One-Photon Absorption Profiles Induced by Vibronic Coupling: The Case of Dioxaborine Heterocyclic Dye

(2011) Na Lin et al.   CHEMPHYSCHEM

Analytical approach for the excited-state Hessian in time-dependent density functional theory: Formalism, implementation, and performance

(2011) Jie Liu et al.   JOURNAL OF CHEMICAL PHYSICS

Assessing Excited State Methods by Adiabatic Excitation Energies

(2011) Robert Send et al.   Journal of Chemical Theory and Computation

Electronic Excitations of Simple Cyanine Dyes: Reconciling Density Functional and Wave Function Methods

(2011) Robert Send et al.   Journal of Chemical Theory and Computation

Effective Time-Independent Calculations of Vibrational Resonance Raman Spectra of Isolated and Solvated Molecules Including Duschinsky and Herzberg–Teller Effects

(2011) Fabrizio Santoro et al.   Journal of Chemical Theory and Computation

Influence of Triplet Instabilities in TDDFT

(2011) Michael J. G. Peach et al.   Journal of Chemical Theory and Computation

Non-Condon Effects in the One- and Two-Photon Absorption Spectra of the Green Fluorescent Protein

(2011) Eugene Kamarchik et al.   Journal of Physical Chemistry Letters

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

(2011) Denis Jacquemin et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Computing the inhomogeneous broadening of electronic transitions in solution: a first-principle quantum mechanical approach

(2011) Francisco José Avila Ferrer et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Electron-phonon coupling in the C60fullerene within the many-bodyGWapproach

(2011) Carina Faber et al.   PHYSICAL REVIEW B

Practical computation of electronic excitation in solution: vertical excitation model

(2011) Aleksandr V. Marenich et al.   Chemical Science

Vibration correlation function formalism of radiative and non-radiative rates for complex molecules

(2010) Qian Peng et al.   CHEMICAL PHYSICS

Calculation of the Vibrationally Resolved, Circularly Polarized Luminescence of d-Camphorquinone and (S,S)-trans-β-Hydrindanone

(2010) Benjamin Pritchard et al.   CHEMPHYSCHEM

Enhancement and de-enhancement effects in vibrational resonance Raman optical activity

(2010) Sandra Luber et al.   JOURNAL OF CHEMICAL PHYSICS

Assessment of TD-DFT methods and of various spin scaled CIS(D) and CC2 versions for the treatment of low-lying valence excitations of large organic dyes

(2010) Lars Goerigk et al.   JOURNAL OF CHEMICAL PHYSICS

General Approach to Compute Vibrationally Resolved One-Photon Electronic Spectra

(2010) Julien Bloino et al.   Journal of Chemical Theory and Computation

A parallel implementation of the analytic nuclear gradient for time-dependent density functional theory within the Tamm–Dancoff approximation

(2010) Fenglai Liu et al.   MOLECULAR PHYSICS

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

(2010) Ciro A. Guido et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Theoretical treatment of anharmonic effect on molecular absorption, fluorescence spectra, and electron transfer

(2009) Chaoyuan Zhu et al.   CHEMICAL PHYSICS

The vibronic structures of absorption and magnetic circular dichroism (MCD) in the low energy 1 1 B 2u and 1 1 B 3u states of 1,4,5,8-naphthalenetetracarboxy dianhydride. The analysis in terms of DFT and CASSCF methods

(2009) P. Zazakowny et al.   CHEMICAL PHYSICS LETTERS

Computational approach to the study of the lineshape of absorption and electronic circular dichroism spectra

(2009) Fabrizio Santoro et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Excited state surfaces in density functional theory: A new twist on an old problem

(2009) Paul Wiggins et al.   JOURNAL OF CHEMICAL PHYSICS

Fully Integrated Approach to Compute Vibrationally Resolved Optical Spectra: From Small Molecules to Macrosystems

(2009) Vincenzo Barone et al.   Journal of Chemical Theory and Computation

Extensive TD-DFT Benchmark: Singlet-Excited States of Organic Molecules

(2009) Denis Jacquemin et al.   Journal of Chemical Theory and Computation

Time-dependent density-functional theory for molecules and molecular solids

(2009) Mark E. Casida et al.   JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM

Excited-state spin-contamination in time-dependent density-functional theory for molecules with open-shell ground states

(2009) Andrei Ipatov et al.   JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM

Theory for Vibrationally Resolved Two-Photon Circular Dichroism Spectra. Application to (R)-(+)-3-Methylcyclopentanone†

(2009) Na Lin et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Investigation of the Resonance Raman Spectra and Excitation Profiles of a Monometallic Ruthenium(II) [Ru(bpy)2(HAT)]2+Complex by Time-Dependent Density Functional Theory

(2009) Julien Guthmuller et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Calculation of Absolute Resonance Raman Intensities: Vibronic Theory vs Short-Time Approximation

(2009) Krista A. Kane et al.   Journal of Physical Chemistry C

Computation of accurate excitation energies for large organic molecules with double-hybrid density functionals

(2009) Lars Goerigk et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Vibronically-induced change in the chiral response of molecules revealed by electronic circular dichroism spectroscopy

(2008) Na Lin et al.   CHEMICAL PHYSICS LETTERS

Perturbative calculation of Franck–Condon integrals: New hints for a rational implementation

(2008) Raffaele Borrelli et al.   JOURNAL OF CHEMICAL PHYSICS

The electron photodetachment spectrum of c-C4F8−: A test case for the computation of Franck-Condon factors of highly flexible molecules

(2008) Raffaele Borrelli et al.   JOURNAL OF CHEMICAL PHYSICS

Ab initio spectroscopy and photoinduced cooling of the trans-stilbene molecule

(2008) Jörg Tatchen et al.   JOURNAL OF CHEMICAL PHYSICS

Integrated computational approach to vibrationally resolved electronic spectra: Anisole as a test case

(2008) Julien Bloino et al.   JOURNAL OF CHEMICAL PHYSICS

Excitation energies in density functional theory: An evaluation and a diagnostic test

(2008) Michael J. G. Peach et al.   JOURNAL OF CHEMICAL PHYSICS

Effective method for the computation of optical spectra of large molecules at finite temperature including the Duschinsky and Herzberg–Teller effect: The Qx band of porphyrin as a case study

(2008) Fabrizio Santoro et al.   JOURNAL OF CHEMICAL PHYSICS

Vibronically Resolved Electronic Circular Dichroism Spectra of (R)-(+)-3-Methylcyclopentanone: A Theoretical Study

(2008) Na Lin et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Resonance Raman Scattering of Rhodamine 6G as Calculated by Time-Dependent Density Functional Theory:  Vibronic and Solvent Effects

(2008) Julien Guthmuller et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Ab Initio Prediction of the Emission Color in Phosphorescent Iridium(III) Complexes for OLEDs

(2008) Filippo De Angelis et al.   JOURNAL OF PHYSICAL CHEMISTRY B