Immission Assessment Inside an Industrial Ventilated Room Using CFD.
V. Plesu, A. E. Bonet-Ruiz, J. Bonet, P. Iancu, J. Llorens, L. I. Becerra.Chem. Eng. Trans., 70 (2018) 1825. Dependence of the dead zones location on the number of renewals […]
Exploring potential energy surfaces with gentlest ascent dynamics in combination with the shrinking dimer method and Newtonian dynamics.
G. Albareda, J. M. Bofill, I. De P. R. Moreira, W. Quapp, J. Rubio-Martínez.Theor. Chem. Acc., 137 (2018) 73. The combination of the proposed method with Newtonian (dissipative) dynamics could […]
Highlights 2018
Clean and Sustainable Energy Immission Assessment Inside an Industrial Ventilated Room Using CFD. V. Plesu, A. E. Bonet-Ruiz, J. Bonet, P. Iancu, J. Llorens, L. I. Becerra. Chem. Eng. Trans., […]
Highlights 2017
An algorithm to Locate Optimal Bond Breaking Points on a Potential Energy Surface for Applications in Mechanochemistry and Catalysis J. M. Bofill, J. Ribas-Ariño, S. P. García, W. Quapp. J. […]
Highlights 2012
Research highlights 2012 Avoided crossings, conical intersections, and low-lying excited states with a single reference method: The restricted active space spin-flip configuration interaction approach. D. Casanova. J. Chem. Phys., 137 […]
Highlights 2013
Research highlights 2013 Pseudosymmetry Analysis of Molecular Orbitals D. Casanova, P. Alemany, A. Falceto, A. Carreras, S. Alvarez. J. Comp. Chem., 34 (2013) 1321. A Comparison Model Between Density Functional […]
Highlights 2014
Research highlights 2014 Locating saddle points of any index on potential energy surfaces by the generalized gentlest ascent dynamics W. Quapp, J. M. Bofill. Theor. Chem. Acc., 133 (2014) 1510. […]
Highlights 2015
Research highlights 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., […]
Highlights 2016
Research highlights 2016 Magnetic coupling constants in three electrons three centers problems from effective hamiltonian theory and validation of broken symmentry-based approaches D. Reta, I. de P.R. Moreira, F. Illas. […]
Research highlights
Methods, Algorithms and Computational Tools Development Avoided crossings, conical intersections, and low-lying excited states with a single reference method: The restricted active space spin-flip configuration interaction approach. The Variational Structure […]