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1

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

Carles Curutchet, Modesto Orozco, F. Javier Luque, Benedetta Mennucci, Jacopo Tomasi

Journal:

Journal of Computational Chemistry

Année:

2006

Langue:

english

Fichier:

PDF, 262 KB

english, 2006

2

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

Viani, Lucas, Corbella, Marina, Curutchet, Carles, O'Reilly, Edward J., Olaya-Castro, Alexandra, Mennucci, Benedetta

Journal:

Physical Chemistry Chemical Physics

Année:

2014

Langue:

english

Fichier:

PDF, 2.38 MB

english, 2014

3

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

Aghtar, Mortaza, Kleinekathöfer, Ulrich, Curutchet, Carles, Mennucci, Benedetta

Journal:

Journal of Physical Chemistry B

Année:

2017

Langue:

english

Fichier:

PDF, 2.39 MB

english, 2017

4

Triplet–Triplet Energy Transfer in DNA: A Process that Occurs on the Nanosecond Timescale

Dr. Carles Curutchet, Prof. Dr. Alexander A. Voityuk

Journal:

Angewandte Chemie

Année:

2011

Langue:

english

Fichier:

PDF, 387 KB

english, 2011

5

Triplet–Triplet Energy Transfer in DNA: A Process that Occurs on the Nanosecond Timescale

Dr. Carles Curutchet, Prof. Dr. Alexander A. Voityuk

Journal:

Angewandte Chemie International Edition

Année:

2011

Langue:

english

Fichier:

PDF, 376 KB

english, 2011

6

Electrostatic component of solvation: Comparison of SCRF continuum models

Carles Curutchet, Christopher J. Cramer, Donald G. Truhlar, Manuel F. Ruiz-López, , Daniel Rinaldi, Modesto Orozco, F. Javier Luque

Journal:

Journal of Computational Chemistry

Année:

2003

Langue:

english

Fichier:

PDF, 125 KB

english, 2003

7

Energy decomposition in molecular complexes: Implications for the treatment of polarization in molecular simulations

Carles Curutchet, Josep María Bofill, Begoña Hernández, Modesto Orozco, F. Javier Luque

Journal:

Journal of Computational Chemistry

Année:

2003

Langue:

english

Fichier:

PDF, 154 KB

english, 2003

8

Solvation in octanol: parametrization of the continuum MST model

Carles Curutchet, Modesto Orozco, F. Javier Luque

Journal:

Journal of Computational Chemistry

Année:

2001

Langue:

english

Fichier:

PDF, 224 KB

english, 2001

9

MST study of group contributions for alkane derivatives: effect of the charge normalization

Carles Curutchet, Axel Bidon-Chanal, Modesto Orozco, F.Javier Luque

Journal:

Chemical Physics Letters

Année:

2004

Langue:

english

Fichier:

PDF, 183 KB

english, 2004

10

Extension of the MST model to the IEF formalism: HF and B3LYP parametrizations

Ignacio Soteras, Carles Curutchet, Axel Bidon-Chanal, Modesto Orozco, F. Javier Luque

Journal:

Journal of Molecular Structure: THEOCHEM

Année:

2005

Langue:

english

Fichier:

PDF, 157 KB

english, 2005

11

On the Performance of Continuum Solvation Methods. A Comment on “Universal Approaches to Solvation Modeling”

Klamt, Andreas, Mennucci, Benedetta, Tomasi, Jacopo, Barone, Vincenzo, Curutchet, Carles, Orozco, Modesto, Luque, F. Javier

Journal:

Accounts of Chemical Research

Année:

2009

Langue:

english

Fichier:

PDF, 107 KB

english, 2009

12

Ultrafast light harvesting dynamics in the cryptophyte phycocyanin 645

Mirkovic, Tihana, Doust, Alexander B., Kim, Jeongho, Wilk, Krystyna E., Curutchet, Carles, Mennucci, Benedetta, Cammi, Roberto, Curmi, Paul M. G., Scholes, Gregory D.

Journal:

Photochemical & Photobiological Sciences

Année:

2007

Langue:

english

Fichier:

PDF, 378 KB

english, 2007

13

Environment effects on triplet–triplet energy transfer in DNA

Carles Curutchet, Alexander A. Voityuk

Journal:

Chemical Physics Letters

Année:

2011

Langue:

english

Fichier:

PDF, 638 KB

english, 2011

14

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

Caprasecca, Stefano, Curutchet, Carles, Mennucci, Benedetta

Journal:

Journal of Chemical Theory and Computation

Année:

2012

Langue:

english

Fichier:

PDF, 1.13 MB

english, 2012

15

Does Förster Theory Predict the Rate of Electronic Energy Transfer for a Model Dyad at Low Temperature?

Curutchet, Carles, Mennucci, Benedetta, Scholes, Gregory D., Beljonne, David

Journal:

Journal of Physical Chemistry B

Année:

2008

Langue:

english

Fichier:

PDF, 286 KB

english, 2008

16

Analysis of the Effects of N -Substituents on Some Aspects of the Aromaticity of Imidazoles and Pyrazoles

Curutchet, Carles, Poater, Jordi, Solà, Miquel, Elguero, José

Journal:

Journal of Physical Chemistry A

Année:

2011

Langue:

english

Fichier:

PDF, 1.73 MB

english, 2011

17

Examining Förster Energy Transfer for Semiconductor Nanocrystalline Quantum Dot Donors and Acceptors

Curutchet, Carles, Franceschetti, Alberto, Zunger, Alex, Scholes, Gregory D.

Journal:

The Journal of Physical Chemistry C

Année:

2008

Langue:

english

Fichier:

PDF, 515 KB

english, 2008

18

Spatial and Electronic Correlations in the PE545 Light-Harvesting Complex

Viani, Lucas, Curutchet, Carles, Mennucci, Benedetta

Journal:

The Journal of Physical Chemistry Letters

Année:

2013

Langue:

english

Fichier:

PDF, 411 KB

english, 2013

19

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

Mennucci, Benedetta, Curutchet, Carles

Journal:

Physical Chemistry Chemical Physics

Année:

2011

Langue:

english

Fichier:

PDF, 2.17 MB

english, 2011

20

Synthesis, characterization and DFT calculations of new ethynyl-bridged C60 derivatives

Simon Rondeau-Gagné, Carles Curutchet, François Grenier, Gregory D. Scholes, Jean-François Morin

Journal:

Année:

2010

Langue:

english

Fichier:

PDF, 782 KB

english, 2010

21

Distance Dependence of Triplet Energy Transfer in Water and Organic Solvents: A QM/MD Study

Curutchet, Carles, Voityuk, Alexander A.

Journal:

The Journal of Physical Chemistry C

Année:

2012

Langue:

english

Fichier:

PDF, 1.72 MB

english, 2012

22

Fretting about FRET: Failure of the Ideal Dipole Approximation

Muñoz-Losa, Aurora, Curutchet, Carles, Krueger, Brent P., Hartsell, Lydia R., Mennucci, Benedetta

Journal:

Biophysical Journal

Année:

2009

Langue:

english

Fichier:

PDF, 1.18 MB

english, 2009

23

Excitation Dynamics in Phycoerythrin 545: Modeling of Steady-State Spectra and Transient Absorption with Modified Redfield Theory

Novoderezhkin, Vladimir I., Doust, Alexander B., Curutchet, Carles, Scholes, Gregory D., van Grondelle, Rienk

Journal:

Biophysical Journal

Année:

2010

Langue:

english

Fichier:

PDF, 1.47 MB

english, 2010

24

How Solvent Controls Electronic Energy Transfer and Light Harvesting

Scholes, Gregory D., Curutchet, Carles, Mennucci, Benedetta, Cammi, Roberto, Tomasi, Jacopo

Journal:

Journal of Physical Chemistry B

Année:

2007

Langue:

english

Fichier:

PDF, 336 KB

english, 2007

25

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

Caprasecca, Stefano, Curutchet, Carles, Mennucci, Benedetta

Journal:

The Journal of Physical Chemistry C

Année:

2013

Langue:

english

Fichier:

PDF, 1.23 MB

english, 2013

26

Energy Flow in the Cryptophyte PE545 Antenna Is Directed by Bilin Pigment Conformation

Curutchet, Carles, Novoderezhkin, Vladimir I., Kongsted, Jacob, Muñoz-Losa, Aurora, van Grondelle, Rienk, Scholes, Gregory D., Mennucci, Benedetta

Journal:

Journal of Physical Chemistry B

Année:

2013

Langue:

english

Fichier:

PDF, 3.78 MB

english, 2013

27

Beyond Förster Resonance Energy Transfer in Biological and Nanoscale Systems

Beljonne, David, Curutchet, Carles, Scholes, Gregory D., Silbey, Robert J.

Journal:

Journal of Physical Chemistry B

Année:

2009

Langue:

english

Fichier:

PDF, 738 KB

english, 2009

28

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

List, Nanna Holmgaard, Curutchet, Carles, Knecht, Stefan, Mennucci, Benedetta, Kongsted, Jacob

Journal:

Journal of Chemical Theory and Computation

Année:

2013

Langue:

english

Fichier:

PDF, 684 KB

english, 2013

29

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

Curutchet, Carles, Mennucci, Benedetta

Journal:

Journal of the American Chemical Society

Année:

2005

Langue:

english

Fichier:

PDF, 501 KB

english, 2005

30

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

Caprasecca, Stefano, Jurinovich, Sandro, Viani, Lucas, Curutchet, Carles, Mennucci, Benedetta

Journal:

Journal of Chemical Theory and Computation

Année:

2014

Langue:

english

Fichier:

PDF, 1.67 MB

english, 2014

31

MST Continuum Study of the Hydration Free Energies of Monovalent Ionic Species

Curutchet, Carles, Bidon-Chanal, Axel, Soteras, Ignaci, Orozco, Modesto, Luque, F. Javier

Journal:

Journal of Physical Chemistry B

Année:

2005

Langue:

english

Fichier:

PDF, 107 KB

english, 2005

32

Fretting About FRET: Breakdown of the Ideal Dipole Approximation

Munoz-Losa, Aurora, Curutchet, Carles, Hartsell, Lydia R., Krueger, Brent P., Mennucci, Bendedetta

Journal:

Biophysical Journal

Année:

2010

Langue:

english

Fichier:

PDF, 40 KB

english, 2010

33

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

Neugebauer, Johannes, Curutchet, Carles, Muñoz-Losa, Aurora, Mennucci, Benedetta

Journal:

Journal of Chemical Theory and Computation

Année:

2010

Langue:

english

Fichier:

PDF, 1.38 MB

english, 2010

34

Derivation of Distributed Models of Atomic Polarizability for Molecular Simulations

Soteras, Ignacio, Curutchet, Carles, Bidon-Chanal, Axel, Dehez, François, Ángyán, János G., Orozco, Modesto, Chipot, Christophe, Luque, F. Javier

Journal:

Journal of Chemical Theory and Computation

Année:

2007

Langue:

english

Fichier:

PDF, 162 KB

english, 2007

35

How Solvent Controls Electronic Energy Transfer and Light Harvesting: Toward a Quantum-Mechanical Description of Reaction Field and Screening Effects

Curutchet, Carles, Scholes, Gregory D., Mennucci, Benedetta, Cammi, Roberto

Journal:

Journal of Physical Chemistry B

Année:

2007

Langue:

english

Fichier:

PDF, 443 KB

english, 2007

36

Measurement of Electron−Electron Interactions and Correlations Using Two-Dimensional Electronic Double-Quantum Coherence Spectroscopy

Kim, Jeongho, Huxter, Vanessa M., Curutchet, Carles, Scholes, Gregory D.

Journal:

Journal of Physical Chemistry A

Année:

2009

Langue:

english

Fichier:

PDF, 3.57 MB

english, 2009

37

Delocalization-Enhanced Long-Range Energy Transfer between Cryptophyte Algae PE545 Antenna Proteins

Hossein-Nejad, Hoda, Curutchet, Carles, Kubica, Aleksander, Scholes, Gregory D.

Journal:

Journal of Physical Chemistry B

Année:

2011

Langue:

english

Fichier:

PDF, 3.40 MB

english, 2011

38

Binding of 13-Amidohuprines to Acetylcholinesterase: Exploring the Ligand-Induced Conformational Change of the Gly117-Gly118 Peptide Bond in the Oxyanion Hole

Camps, Pelayo, Gómez, Elena, Muñoz-Torrero, Diego, Badia, Albert, Clos, Maria Victòria, Curutchet, Carles, Muñoz-Muriedas, Jordi, Luque, Francisco Javier

Journal:

Journal of Medicinal Chemistry

Année:

2006

Langue:

english

Fichier:

PDF, 154 KB

english, 2006

39

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

Jurinovich, Sandro, Curutchet, Carles, Mennucci, Benedetta

Journal:

Année:

2014

Langue:

english

Fichier:

PDF, 1.90 MB

english, 2014

40

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

Curutchet, Carles, Muñoz-Losa, Aurora, Monti, Susanna, Kongsted, Jacob, Scholes, Gregory D., Mennucci, Benedetta

Journal:

Journal of Chemical Theory and Computation

Année:

2009

Langue:

english

Fichier:

PDF, 243 KB

english, 2009

41

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

Russo, Vincenzo, Curutchet, Carles, Mennucci, Benedetta

Journal:

Journal of Physical Chemistry B

Année:

2007

Langue:

english

Fichier:

PDF, 407 KB

english, 2007

42

Photosynthetic Light-Harvesting Is Tuned by the Heterogeneous Polarizable Environment of the Protein

Curutchet, Carles, Kongsted, Jacob, Muñoz-Losa, Aurora, Hossein-Nejad, Hoda, Scholes, Gregory D., Mennucci, Benedetta

Journal:

Journal of the American Chemical Society

Année:

2011

Langue:

english

Fichier:

PDF, 4.85 MB

english, 2011

43

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

Caprasecca, Stefano, Curutchet, Carles, Mennucci, Benedetta

Journal:

Photochemical & Photobiological Sciences

Année:

2011

Langue:

english

Fichier:

PDF, 287 KB

english, 2011

44

Inside Cover: The Fenna-Matthews-Olson Protein Revisited: A Fully Polarizable (TD)DFT/MM Description (ChemPhysChem 15/2014)

Jurinovich, Sandro, Curutchet, Carles, Mennucci, Benedetta

Journal:

Année:

2014

Fichier:

PDF, 1.90 MB

2014

45

Limits and potentials of quantum chemical methods in modelling photosynthetic antennae

Jurinovich, Sandro, Viani, Lucas, Curutchet, Carles, Mennucci, Benedetta

Journal:

Physical Chemistry Chemical Physics

Année:

2015

Langue:

english

Fichier:

PDF, 4.00 MB

english, 2015

46

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

Li, Quansong, Mennucci, Benedetta, Robb, Michael A., Blancafort, Lluís, Curutchet, Carles

Journal:

Journal of Chemical Theory and Computation

Année:

2015

Langue:

english

Fichier:

PDF, 1.19 MB

english, 2015

47

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

Curutchet, Carles, Cammi, Roberto, Mennucci, Benedetta, Corni, Stefano

Journal:

The Journal of Chemical Physics

Année:

2006

Langue:

english

Fichier:

PDF, 585 KB

english, 2006

48

Ideal dipole approximation fails to predict electronic coupling and energy transfer between semiconducting single-wall carbon nanotubes

Wong, Cathy Y., Curutchet, Carles, Tretiak, Sergei, Scholes, Gregory D.

Journal:

The Journal of Chemical Physics

Année:

2009

Langue:

english

Fichier:

PDF, 182 KB

english, 2009

49

Superexchange-mediated electronic energy transfer in a model dyad

Curutchet, Carles, Feist, Florian A., Averbeke, Bernard Van, Mennucci, Benedetta, Jacob, Josemon, Müllen, Klaus, Basché, Thomas, Beljonne, David

Journal:

Physical Chemistry Chemical Physics

Année:

2010

Langue:

english

Fichier:

PDF, 1.33 MB

english, 2010

50

Chromophore–Protein Coupling beyond Nonpolarizable Models: Understanding Absorption in Green Fluorescent Protein

Daday, Csaba, Curutchet, Carles, Sinicropi, Adalgisa, Mennucci, Benedetta, Filippi, Claudia

Journal:

Journal of Chemical Theory and Computation

Année:

2015

Langue:

english

Fichier:

PDF, 1.73 MB

english, 2015