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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:


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. Chem. Phys., 147 (2017) 152710.


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.
J. Chem. Theory Comput., 12 (2016) 3228.
G. Albareda, A. Abedi, I. Tavernelli, and A. Rubio.
Phys. Rev. A., 94 (2016) 062511.

J. Poater, M. Solà, C. Viñas, F. Teixidor.

Chem. Eur. J., 22 (2016) 7437.



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.



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.



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 and Wave Function Theories by Means of the Löwdin Partitioning Technique

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.



 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 (2012) 084105.


The Variational Structure of Gradient Extremals.

J.M. Bofill, W. Quapp, M. Caballero.

 J. Chem. Theory Comput., 8 (2012) 927.