Dr. Alejandro Pérez Paz

Collaborators Juan de la Cierva - Incorporación

Alejandro Pérez Paz's picture
alejandro [dot] perez [at] ehu [dot] es
+34-(943) 01 8554
+34-(943) 01 8390
Current position
Postdoctoral Researcher
Centro Joxe Mari Korta, Avenida de Tolosa 72, 2nd floor. Donostia - San Sebastián, 20018 Spain.

Research Information

Research Overview

I am interested in the following research topics:

(1) Identification of two-level systems in amorphous alumina. See a
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). Click here for a short summary and here for an illustrative figure. Click here for more details.
(2) Hydrogen-bonded liquids: structure and dynamics. Confined water in carbon nanotubes: optics and dynamics.
(3) Path integrals in quantum mechanics:
development of novel algorithms and 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 machine learning/compressed-sensing to chemistry: See our poster.
(11) Electronic properties of wet metal surfaces. Reactivity of organic molecules on metal surfaces. STM and AFM simulation.

Related Research Areas

Latest publications

The Roles of Precursor Conformation and Adatoms in Ullmann Coupling: An Inverted Porphyrin on Cu(111)
Juan Carlos Moreno-López, Duncan John Mowbray, Alejandro Perez Paz, Rodrigo Cezar de Campos Ferreira, Alisson Ceccatto dos Santos, Paola Ayala,, Abner de Siervo
Chemistry Of Materials (in press), (2019)
Local adsorption structure and bonding of porphine on Cu(111) before and after self-metalation
D. A. Duncan,P.Casado Aguilar,M.Paszkiewicz1,K. Diller,F. Bondino,E. Magnano,F.Klappenberger,I.Píš,A. Rubio,J. V. Barth,A. Pérez Paz, F. Allegretti
Journal of Chemical Physics 150, 094702 (2019)