Methods, algorithms and computational tools development
Methods, algorithms and computational tools development
Here we focus on theories and algorithms devoted to account for electronic correlation, nuclear motion, quantum structure-activity, continuous symmetry measures, molecular modelling, variational state transition theory and magnetic resonance. Further developing of Monte Carlo, molecular dynamics and Brownian dynamics is also envisaged.
The most relevant highlights in this topic are:
2017
J. M. Bofill, J. Ribas-Ariño, S. P. García, W. Quapp.
J. Chem. Phys., 147 (2017) 152710.
2016
J. Chem. Theory Comput., 12 (2016) 3228.
J. Poater, M. Solà, C. Viñas, F. Teixidor.
Chem. Eur. J., 22 (2016) 7437.
2015
Conditional Born-Oppenheimer Dynamics: Quantum Dynamics Simulations for the Model Porphine
G. Albareda, J. M. Bofill, I. Tavernelli, F. Huarte-Larrañaga, F. Illas, A. Rubio.
J. Chem. Phys. Lett., 6 (2015) 1529.
5D quantum dynamics of the H2@SWNT system: Quantitative study of the rotational- translational coupling
M. Mondelo-Martell, F. Huarte-Larrañaga.
J. Chem. Phys., 142 (2015) 084304.
Self-assembled trityl radical capsules – implications for dynamic nuclear polarization.
Marin-Montesinos, J. C. Paniagua, M. Vilaseca, A. Urtizberea, F. Luis, M. Feliz, F. Lin, S. Van Doorslaerg and M. Pons
Phys. Chem. Chem. Phys., 17 (2015) 5785.
2014
W. Quapp, J. M. Bofill.
Theor. Chem. Acc., 133 (2014) 1510.
2013
Pseudosymmetry Analysis of Molecular Orbitals
D. Casanova, P. Alemany, A. Falceto, A. Carreras, S. Alvarez.
J. Comp. Chem., 34 (2013) 1321.
M. Caballero, I. de P. R. Moreira, J. M. Bofill
J. Chem. Phys., 138 (2013) 174107.
A Cartography of the Van der Waals Territory
S. Alvarez
Dalton Trans. 42 (2013), 8617-8636.
2012
D. Casanova.
J. Chem. Phys., 137 (2012) 084105.
The Variational Structure of Gradient Extremals.
J.M. Bofill, W. Quapp, M. Caballero.
J. Chem. Theory Comput., 8 (2012) 927.