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ORCIDCarles Curutchet
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2020 – today
- 2022
[j9]Renato D. Cunha
, Livia J. Ferreira, Ednilsom Orestes, Mauricio D. Coutinho-Neto, James M. de Almeida, Rogério M. Carvalho, Cleiton D. Maciel, Carles Curutchet, Paula Homem-de-Mello:
Naphthenic Acids Aggregation: The Role of Salinity. Comput. 10(10): 170 (2022)- 2021
- [j8]Antonio Viayna, Silvana Pinheiro, Carles Curutchet, F. Javier Luque, William J. Zamora:
Prediction of n-octanol/water partition coefficients and acidity constants (pKa) in the SAMPL7 blind challenge with the IEFPCM-MST model. J. Comput. Aided Mol. Des. 35(7): 803-811 (2021) - 2020
- [j7]William J. Zamora, Silvana Pinheiro, Kilian German, Clara Pérez-Ràfols, Carles Curutchet, F. Javier Luque:
Prediction of the n-octanol/water partition coefficients in the SAMPL6 blind challenge from MST continuum solvation calculations. J. Comput. Aided Mol. Des. 34(4): 443-451 (2020)
2010 – 2019
- 2015
- [j6]Marie Zgarbová, Andreana M. Rosnik, F. Javier Luque, Carles Curutchet, Petr Jurecka:
Transferability and additivity of dihedral parameters in polarizable and nonpolarizable empirical force fields. J. Comput. Chem. 36(25): 1874-1884 (2015)
2000 – 2009
- 2006
- [j5]Carles Curutchet, Modesto Orozco, F. Javier Luque, Benedetta Mennucci, Jacopo Tomasi:
Dispersion and repulsion contributions to the solvation free energy: Comparison of quantum mechanical and classical approaches in the polarizable continuum model. J. Comput. Chem. 27(15): 1769-1780 (2006) - 2003
- [j4]Carles Curutchet, Albert Salichs, Xavier Barril, Modesto Orozco, Francisco Javier Luque:
Transferability of fragmental contributions to the octanol/water partition coefficient: An NDDO-based MST study. J. Comput. Chem. 24(1): 32-45 (2003) - [j3]Carles Curutchet, Christopher J. Cramer, Donald G. Truhlar, Manuel F. Ruiz-López, Daniel Rinaldi, Modesto Orozco, F. Javier Luque:
Electrostatic component of solvation: Comparison of SCRF continuum models. J. Comput. Chem. 24(3): 284-297 (2003) - [j2]Carles Curutchet, Josep Maria Bofill, Begoña Hernández, Modesto Orozco, F. Javier Luque:
Energy decomposition in molecular complexes: Implications for the treatment of polarization in molecular simulations. J. Comput. Chem. 24(10): 1263-1275 (2003) - 2001
- [j1]Carles Curutchet, Modesto Orozco, F. Javier Luque:
Solvation in octanol: parametrization of the continuum MST model. J. Comput. Chem. 22(11): 1180-1193 (2001)
Coauthor Index
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