Cluster structure prediction
Global-minimum searches on the potential energy surfaces of atomic and molecular clusters using evolutionary algorithms coupled to density functional theory.
Figure: Rojas-González et al., Molecules (2024) · CC BY 4.0
Universidad Politécnica de Tapachula
Cabellos Research Group
Computational Chemistry of Clusters and Materials Group. We predict the structure of clusters and materials and explain their properties at finite temperature using first-principles methods.
- citations · Google Scholar
- 2,955
- published works
- 112
- journals and books
- 68
- co-authors
- 271
- years publishing · 2008–2026
- 19
Who we are
The Cabellos Research Group is based at the Universidad Politécnica de Tapachula, in Chiapas, within the Research and Technological Development Office. It is led by Dr. José Luis Cabellos Quiroz.
We use first-principles methods to answer concrete questions: which structure a cluster adopts, how it changes with temperature, why an unusual bond is stable and how a material responds to light.
Our work is published in international journals and carried out in collaboration with groups in Mexico, Latin America and Asia.
What structure does a system have, and how does it determine what we measure?
- Location
- Tapachula, Chiapas, Mexico
- Computing
- UPTap supercomputing cluster
Research areas
Four research areas that share methods and systems. Every figure comes from one of the group’s papers.
Finite-temperature effects and statistical thermodynamics
Free-energy surfaces, Boltzmann populations and temperature-dependent IR and VCD spectra that explain cluster fluxionality and chirality.
Figure: Buelna-Garcia et al., Materials (2020) · CC BY 4.0
Chemical bonding and aromaticity
Design and analysis of species with unconventional bonding, such as planar hypercoordinate carbons, molecular stars and tubular boron motifs.
Figure: Rojas-González et al., Molecules (2024) · CC BY 4.0
Optical and electronic properties of materials
Linear and nonlinear optical response, band structure and thermoelectric properties of solids, surfaces and two-dimensional systems.
Figure: Castillo-Quevedo et al., Materials (2020) · CC BY 4.0
Recent publications
The group’s latest work. Each title links to the original version.
Want to work with us?
We welcome undergraduate and graduate students interested in computational chemistry and physics, as well as collaboration proposals from other groups.