Dr. Alejandro Pérez Paz
Collaborators Juan de la Cierva - Incorporación
- 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. 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
- Towards Confined Carbyne with Tailored Properties
- Lei Shi,Ryosuke Senga,Kazu Suenaga,Hiromichi Kataura,Takeshi Saito,Alejandro Pérez Paz,Angel Rubio,Paola Ayala, Thomas Pichler
Nano Letters 21,2, 1096 - 1101 (2021) - Hydrated Alkali Atoms on Copper(111): A Density Functional Theory Study
- Alejandro Pérez Paz, Angel Rubio
Journal Physical Chemistry C 125, 7, 3868 - 3879 (2021)