Dr. Alejandro Perez Paz

Post-doc funded by "Ayuda para la Especialización de Personal Investigador del Vicerrectorado de Investigación UPV/EHU-2013"

Email
alejandro [dot] perez [at] ehu [dot] es
Country
Spain
Phone
+34-(943) 01 8554
Fax
+34-(943) 01 8390
Current position
Postdoctoral Researcher
Address
Centro Joxe Mari Korta, Avenida de Tolosa 72, 2nd floor.

Research Information

Research Overview

I am interested in the following research topics:

(1) Identification of two-level systems in amorphous alumina
metadynamics simulation of a bistable motif that behaves as a TLS in Al2O3 glass at 5 K (oxygen [aluminum] atoms are the red or magenta [grey] spheres).

(2) Hydrogen-bonded liquids: structure and dynamics.
Confined water in carbon nanotubes: optics and dynamics.
Electronic properties of wet metal surfaces.
(3) Path integrals in quantum mechanics:
development of novel algorithms & applications to complex systems.
(4) Molecular pseudo-potential theory.
(5) Novel integrators for molecular dynamics.
(6) Methods to compute free energy differences in complex systems (umbrella sampling, metadynamics, blue-moon ensemble, lambda dynamics, etc).
(7) Algorithms in quantum chemistry to describe electronic correlation.
(8) Phase transitions and nucleation theory in bulk systems.
(9) Thermal conductivity of carbon nanotubes.
(10) Applications of compressed-sensing to chemistry

Related Research Areas

Latest publications

Supramolecular assembly of diplatinum species through Pt(II)···Pt(II) intermolecular interactions: A combined experimental and computational study.
A. Perez, L. A. Espinosa-Leal, M.-R. Azani, A. Guijarro, P. J. S. Miguel, G. Givaja, O. Castillo, R. Mas-Ballesté, F. Zamora, A. Rubio.
Chemistry-A European Journal 18, 13787 - 13799 (2012)
Path integral computation of quantum free energy differences due to alchemical transformations involving mass and potential.
Alejandro Perez, O. Anatole von Lilienfeld.
Journal Of Chemical Theory And Computation 7, 2358 - 2369 (2011)