Publications
Group Members
News
Contact us
Software
User login
Username:
*
Password:
*
Request new password
Recent blog posts
Group Seminar and Journal Club 2017 - NEW!
Group Seminar and Journal Club 2016 - NEW!
Group Seminars and Journal Clubs - 2016
Installing PyMol from MacPorts
How to calculate ROC curves
MIPGen
Small Molecule Dihedrals Parametrization
Gaussian 09 and Antechamber12
Organic solvent boxes
Parametrize new ligands for AMBER and CHARMM
more
Home
Publications
List
Filter
Export 45 results:
Tagged
XML
BibTex
Sort by:
Author
Title
Type
[
Year
]
Filters:
Author
is
Curutchet, Carles
[Clear All Filters]
2001
Curutchet, C
,
Orozco M
,
Luque FJ
. 2001.
Solvation in octanol: Parametrization of the continuum MST model
.
Journal of Computational Chemistry. 22(11):1180-1193.
Abstract
Tagged
XML
BibTex
Google Scholar
2002
Hernandez, B
,
Curutchet C
,
Colominas C
,
Orozco M
,
Luque FJ
. 2002.
Prediction of conformational free energy differences of solutes in solution: An MC-MST study
.
Molecular Simulation. 28(1-2):153-171.
Abstract
Tagged
XML
BibTex
Google Scholar
2003
Curutchet, C
,
Salichs A
,
Barril X
,
Orozco M
,
Luque FJ
. 2003.
Transferability of fragmental contributions to the octanol/water partition coefficient: An NDDO-based MST study
.
Journal of Computational Chemistry. 24(1):32-45.
Abstract
Tagged
XML
BibTex
Google Scholar
Luque, FJ
,
Curutchet C
,
Munoz-Muriedas J
,
Bidon-Chanal A
,
Soteras I
,
Morreale A
,
Gelpi JL
,
Orozco M
. 2003.
Continuum solvation models: Dissecting the free energy of solvation
.
Physical Chemistry Chemical Physics. 5(18):3827-3836.
Abstract
Tagged
XML
BibTex
Google Scholar
Curutchet, C
,
Bofill JM
,
Hernandez B
,
Orozco M
,
Luque FJ
. 2003.
Energy decomposition in molecular complexes: Implications for the treatment of polarization in molecular simulations
.
Journal of Computational Chemistry. 24(10):1263-1275.
Abstract
Tagged
XML
BibTex
Google Scholar
Curutchet, C
,
Cramer CJ
,
Truhlar DG
,
Ruiz-Lopez MF
,
Rinaldi D
,
Orozco M
,
Luque FJ
. 2003.
Electrostatic component of solvation: Comparison of SCRF continuum models
.
Journal of Computational Chemistry. 24(3):284-297.
Abstract
Tagged
XML
BibTex
Google Scholar
2004
Curutchet, C
,
Bidon-Chanal A
,
Orozco M
,
Luque FJ
. 2004.
MST study of group contributions for alkane derivatives: effect of the charge normalization
.
Chemical Physics Letters. 384(4-6):299-305.
Abstract
Tagged
XML
BibTex
Google Scholar
2005
Curutchet, C
,
Bidon-Chanal A
,
Soteras I
,
Orozco M
,
Luque FJ
. 2005.
MST continuum study of the hydration free energies of monovalent ionic species
.
Journal of Physical Chemistry B. 109(8):3565-3574.
Abstract
Tagged
XML
BibTex
Google Scholar
Soteras, I
,
Curutchet C
,
Bidon-Chanal A
,
Orozco M
,
Luque FJ
. 2005.
Extension of the MST model to the IEF formalism: HF and B3LYP parametrizations
.
Journal of Molecular Structure-Theochem. 727(1-3):29-40.
Abstract
Tagged
XML
BibTex
Google Scholar
Curutchet, C
,
Mennucci B
. 2005.
Toward a molecular scale interpretation of excitation energy transfer in solvated bichromophoric systems
.
Journal of the American Chemical Society. 127(47):16733-16744.
Abstract
Tagged
XML
BibTex
Google Scholar
2006
Curutchet, C
,
Orozco M
,
Luque FJ
,
Mennucci B
,
Tomasi J
. 2006.
Dispersion and repulsion contributions to the solvation free energy: Comparison of quantum mechanical and classical approaches in the polarizable continuum model
.
Journal of Computational Chemistry. 27(15):1769-1780.
Abstract
Tagged
XML
BibTex
Google Scholar
Curutchet, C
,
Cammi R
,
Mennucci B
,
Corni S
. 2006.
Self-consistent quantum mechanical model for the description of excitation energy transfers in molecules at interfaces
.
Journal of Chemical Physics. 125(5)
Abstract
Tagged
XML
BibTex
Google Scholar
Camps, P
,
Gomez E
,
Munoz-Torrero D
,
Badia A
,
Clos M V
,
Curutchet C
,
Munoz-Muriedas J
,
Luque FJ
. 2006.
Binding of 13-amidohuprines to acetylcholinesterase: Exploring the ligand-induced conformational change of the Gly117-Gly118 peptide bond in the oxyanion hole
.
Journal of Medicinal Chemistry. 49(23):6833-6840.
Abstract
Tagged
XML
BibTex
Google Scholar
2007
Soteras, I
,
Curutchet C
,
Bidon-Chanal A
,
Dehez F
,
Angyan JG
,
Orozco M
,
Chipot C
,
Luque FJ
. 2007.
Derivation of distributed models of atomic polarizability for molecular Simulations
.
Journal of Chemical Theory and Computation. 3(6):1901-1913.
Abstract
Tagged
XML
BibTex
Google Scholar
Russo, V
,
Curutchet C
,
Mennucci B
. 2007.
Towards a molecular scale interpretation of excitation energy transfer in solvated bichromophoric systems. II. The through-bond contribution
.
Journal of Physical Chemistry B. 111(4):853-863.
Abstract
Tagged
XML
BibTex
Google Scholar
Scholes, GD
,
Curutchet C
,
Mennucci B
,
Cammi R
,
Tomasi J
. 2007.
How solvent controls electronic energy transfer and light harvesting
.
Journal of Physical Chemistry B. 111(25):6978-6982.
Abstract
Tagged
XML
BibTex
Google Scholar
Curutchet, C
,
Scholes GD
,
Mennucci B
,
Cammi R
. 2007.
How solvent controls electronic energy transfer and light harvesting: Toward a quantum-mechanical description of reaction field and screening effects
.
Journal of Physical Chemistry B. 111(46):13253-13265.
Abstract
Tagged
XML
BibTex
Google Scholar
Mirkovic, T
,
Doust AB
,
Kim J
,
Wilk KE
,
Curutchet C
,
Mennucci B
,
Cammi R
,
Curmi PMG
,
Scholes GD
. 2007.
Ultrafast light harvesting dynamics in the cryptophyte phycocyanin 645
.
Photochemical & Photobiological Sciences. 6(9):964-975.
Abstract
Tagged
XML
BibTex
Google Scholar
2008
Curutchet, C
,
Mennucci B
,
Scholes GD
,
Beljonne D
. 2008.
Does forster theory predict the rate of electronic energy transfer for a model dyad at low temperature?
Journal of Physical Chemistry B. 112(12):3759-3766.
Abstract
Tagged
XML
BibTex
Google Scholar
Munoz-Losa, A
,
Curutchet C
,
Fdez Galvan I
,
Mennucci B
. 2008.
Quantum mechanical methods applied to excitation energy transfer: A comparative analysis on excitation energies and electronic couplings
.
Journal of Chemical Physics. 129(3)
Abstract
Tagged
XML
BibTex
Google Scholar
Curutchet, C
,
Franceschetti A
,
Zunger A
,
Scholes GD
. 2008.
Examining Forster energy transfer for semiconductor nanocrystalline quantum dot donors and acceptors
.
Journal of Physical Chemistry C. 112(35):13336-13341.
Abstract
Tagged
XML
BibTex
Google Scholar
2009
Hennebicq, E
,
Beljonne D
,
Curutchet C
,
Scholes GD
,
Silbey RJ
. 2009.
Shared-mode assisted resonant energy transfer in the weak coupling regime
.
Journal of Chemical Physics. 130(21)
Abstract
Tagged
XML
BibTex
Google Scholar
Klamt, A
,
Mennucci B
,
Tomasi J
,
Barone V
,
Curutchet C
,
Orozco M
,
Luque FJ
. 2009.
On the Performance of Continuum Solvation Methods. A Comment on "Universal Approaches to Solvation Modeling"
.
Accounts of Chemical Research. 42(4):489-492.
Abstract
Tagged
XML
BibTex
Google Scholar
Wong, CY
,
Curutchet C
,
Tretiak S
,
Scholes GD
. 2009.
Ideal dipole approximation fails to predict electronic coupling and energy transfer between semiconducting single-wall carbon nanotubes
.
Journal of Chemical Physics. 130(8)
Abstract
Tagged
XML
BibTex
Google Scholar
Munoz-Losa, A
,
Curutchet C
,
Krueger BP
,
Hartsell LR
,
Mennucci B
. 2009.
Fretting about FRET: Failure of the Ideal Dipole Approximation
.
Biophysical Journal. 96(12):4779-4788.
Abstract
Tagged
XML
BibTex
Google Scholar
1
2
next ›
last »