The Center for Nanoscience and Nanotechnology of UNAM invites you to
VIII COLLOQUIUM ON COMPUTATIONAL
SIMULATION IN SCIENCES
VIRTUAL
- August 11 - 15, 2025
This year, we celebrate under a special global framework:
The International Year of Quantum Science and Technology.
Quantum science has revolutionized our world—driving innovations in fields as diverse as computing, renewable energy, medical imaging, and advanced communications. The next century promises even more extraordinary discoveries and applications.
Let us gather virtually to explore, collaborate, and celebrate the synergy between computation and science in this quantum era. Be part of the conversation and help shape the future of science and technology.
Students session.
Hands-on workshops: Materials Informatics with python, Altermagnets, and
Topological Quantum Materials.
Organizing committee.
Local committee
External committee
- Jonathan Guerrero Sanchez
- Sergio A. Aguila Puentes
- Maria Guadalupe Moreno Armenta
- Armando Reyes Serrato
- Rodrigo Ponce Pérez
- Aldo Rodriguez Guerrero
- Carlos A. Corona García
- José I. Paez Ornelas
- Mirna Burciaga Flores
- Oscar Ruiz Galindo
- Etienne I. Palos, UCSD
- Héctor Noé Fernández, UANL
- Reyes García Díaz, UAdeC
Acknowledgments: Project DGAPA-PAPIIT IG101124
General Program
Student’s session 1
Zoom Room: To be announced
Notice: All sessions are in Pacific Standard Time (PST) ⏱️.
- 9:00 – 9:20 > T1– Rotation-Activated Transport in Olivine Silicate Electrodes: Unveiling a Paddle Wheel Mechanism – Rachita Panigrahi
- 9:20 – 9:40 > T2– The Use of Topological Insulator Sb₂Te₃ for Water Splitting, a Starting Point for Artificial Photosynthesis – Adrian Oswaldo Bañaga Rubio
- 9:40 – 10:00 > T3– Liquid-Phase Exfoliation of Hematene Experimental and Theoretical Assessment – J. Nava-Ramos
- 10:00 – 10:20 > T4– Deep Potential Molecular Dynamics (DPMD) approach to develop Machine Learning Interatomic Potentials: a case of study – Saúl Eduardo Pérez Herrera
10:20 – 10:40 > BREAK
- 10:40 – 11:10 > Title – Name
- 11:10 – 11:30 > T5– Estudio de primeros principios del magnetismo no convencional en MnTeMoO6 y CoTeMoO6 – Luis Angel de León Alanis
- 11:30 – 11:50 > T6– Inhibición del virus del Zika utilizando métodos computacionales híbridos (QM/MM) – Gabriel Martinez Gutierrez
- 11:50 – 12:10 > T7– Electrochemically formed Single-Atom Centers of MXenes for the Selective Electrochemical Reduction of Nitrogen to Ammonia – Diwakar Singh
- 12:10 – 12:30 > T8–
Efecto del dopaje con átomos de carbono en la adsorción de NO y O2- sobre fullerenos de nitruro de boro-B12N12 – Gabriel García-Laiton
Student’s session 2
Zoom Room: To be announced
Notice: All sessions are in Pacific Standard Time (PST) ⏱️.
- 9:00 – 9:20 > T1-Two-dimensional SiSe as a promising anode material for alkali-ion batteries – Gabriel Cosio-Aguilar
- 9:20 – 9:40 > T2– The topological properties of the antiferromagnetic V(Bi1-xSbx)2Te4 – Diego Andrés León
- 9:40 – 10:00 > T3– Title – Effect of the surface termination on the electrochemical properties of the Ti(3-x)MoxC2Tz (Tz = O, S) MXenes – V. H. Medina-Macias
- 10:00 – 10:20 > T4– Efecto de la oxidación en la interfase α-Ta/Al2O3 – J. Gutiérrez
10:20 – 10:40 > BREAK
- 10:40 – 11:10 > Name – Adscription
- 11:10 – 11:30 > T5 – Rational Design of Novel Boron Carbon Nitride (BC2N) Nanocages for Hydrogen Storage Application – Nur Allif Fathurrahman
- 11:30 – 11:50 > T6– Estudio de la estabilidad termodináamica de la interfase TaO/MgO – Bianca Zavalza Arellano
- 11:50 – 12:10 > T7– High-throughput identification of Janus transition-metal dichalcogenide nanotriangles via first-principles calculations and supervised machine learning for catalysis – Jair Othoniel Dominguez Godinez
- 12:10 – 12:30 > T8– Effect of the functional groups on the electrochemical properties of the Mo2V2C3Tx MXene as anode in metal ion batteries – Raúl Santoy-Flores
Session 1
Zoom Room: To be announced
Notice: All sessions are in Pacific Standard Time (PST) ⏱️.
- 8:15 – 8:30 > Opening: CNyN Head – Fernando Rojas – CNyN-UNAM
- 8:30 – 9:30 > P1 – Jhon Perdew – Tulane University
- 9:30 – 10:00 > I1 – Gonzalo Jaña – Universidad Andrés Bello
- 10:00 – 10:30 > I2 – Fracisco Rivas Silva- Benemérita Universidad Autónoma de Puebla
10:30 – 11:00 > BREAK
- 11:00 – 11:30 > I3 – Alan Aguirre Soto – Tecnológico de Monterrey
- 11:30 – 12:00 > I4 – Ivan de Jesus Ornelas Cruz – University of São Paulo
- 12:00 – 13:00 > P2 – Andrés Cisneros – University of Texas at Dallas
Session 2
Zoom Room: To be announced
Notice: All sessions are in Pacific Standard Time (PST) ⏱️.
- 8:00 – 9:00 > P3 – Weitao Yang – Duke University
- 9:00 – 9:30 > I5 – Huziel Enoc Sauceda Felix –Universidad Nacional Autónoma de México
- 9:30 – 10:00 > I6 – Moses Abraham Bokinala – Drexel University
10:00 – 10:30 > BREAK
- 10:30 – 11:00 > I7 – Angel Morales Garcia – Universidad de Barcelona
- 11:00 – 11:30 > I8 – Andres Camilo García Castro – Universidad Industrial de Santander
- 11:30 – 12:30 > P4 – Juarez L. F. Da Silva – University of São Paulo
Session 3
Zoom Room: To be announced
Notice: All sessions are in Pacific Standard Time (PST) ⏱️.
- 8:00 – 9:00 > P5 – Prof. Valeria Molinero– University of Utah
- 9:00 – 9:30 > I9 – Barbara Andrea Herrera Pisani – Pontificia Universidad Católica de Chile
- 9:30 – 10:00 > I10 – Sobhit Singh – University of Rochester
10:00 – 10:30 > BREAK
- 10:30 – 11:00 > I11 – Emiliano Ventura – Universidad Autónoma de Madrid
- 11:00 – 11:30 > I12 – Omar López-Estrada – Queen’s University
- 11:30 – 12:30 > P6 – Hendrik Heinz – University of Colorado Boulder
Plenary Speakers
School of Science & Engineering
Tulane University
São Carlos Institute of Chemistry
University of São Paulo
Department of Chemistry
Duke University
Physics
University of Texas at Dallas
Department of Chemistry
The University of Utah
Chemical and Biological Engineering
University of Colorado Boulder
Invited Speakers
Instituto de Física
Universidad Nacional Autónoma de México
Drexel Nanomaterials Institute
Drexel University
São Carlos Institute of Chemistry
University of São Paulo
Instituto de Física
Benemérita Universidad Autónoma de Puebla
Vicerrectoría de Investigación y Doctorado
Universidad Andrés Bello
School of Engineering and Sciences
Tecnológico de Monterrey
Instituto de Química Teórica y Computacional
Universitat de Barcelona
Facultad de Ciencias
Universidad Industrial de Santander
Facultad de Química y de Farmacia
Pontificia Universidad Católica de Chile
Department of Mechanical Engineering
University of Rochester
Física Teórica de la Materia Condensada
Universidad Autónoma de Madrid
Department of Chemistry
Queen’s University
Short Courses
Hands-on workshops (from 15:00 to 19:00 hrs, Pacific Standard Time).
We will send a personalized link to all attendees registered for the short courses shortly.
Materials Informatics with python
Dr. Jose I. Paez Ornelas (CNyN-UNAM)
Abstract.
This workshop offers an introduction to Materials Informatics, an emerging field at the intersection of materials science and data science. Participants will learn how to explore, retrieve, and analyze data from cutting-edge materials databases such as the Materials Project and OQMD, using Python-based tools.
The focus will be on developing the skills to extract meaningful patterns and relationships from atomistic systems, leveraging techniques from data mining, statistics, and machine learning. Attendees will gain hands-on experience in querying materials APIs, processing structural and thermodynamic data, and visualizing trends to support materials discovery and design.
By the end of the workshop, participants will understand how data-driven approaches can accelerate materials research and how Python serves as a powerful tool in this endeavor.
References
[1]. Ramprasad, R., Batra, R., Pilania, G., Mannodi-Kanakkithodi, A., & Kim, C. (2017). Machine learning in materials informatics: Recent applications and prospects. npj Computational Materials, 3(1), 54. https://doi.org/10.1038/s41524-017-0056-5
[2]. Advances in materials informatics: A review. (2024). Journal of Materials Science. https://doi.org/10.1007/s10853-024-09379-w
Exploring Altermagnetism: A New Magnetic Phase
Dr. Rafael Gonzalez Hernandez (Universidad del Norte)
Abstract.
Antiferromagnetic spintronics has emerged as a dynamic and rapidly evolving field within condensed matter physics. Recent breakthroughs have revealed magnetic order in momentum space, leading to the discovery of a novel magnetic phase that transcends traditional ferromagnetism and antiferromagnetism: altermagnetism. Altermagnetic materials are distinguished by their unconventional spin-polarized band structures in reciprocal space, which result from local sublattice anisotropies. This unique band structure enables remarkable phenomena, such as the spin-splitter effect and the spontaneous Hall effect, while offering advantageous features for spintronic applications, including spin-polarized currents and terahertz spin dynamics. Furthermore, ab-initio electronic structure simulations and symmetry analysis, play a crucial role in accurately predicting the properties of altermagnets. This short course will provide a comprehensive overview of altermagnetism and its implications for spintronics, emphasizing its potential to transform the landscape of magnetic materials and devices.
References:
[1] L. Šmejkal, J. Sinova, and T. Jungwirth, Phys. Rev. X 12, 031042 (2022).
[2] R. González-Hernández et al., Phys. Rev. Lett. 126, 127701 (2021).
[3] L. Šmejkal, R. González-Hernández, T. Jungwirth, and J. Sinova, Sci. Adv. 6, 23 (2020).
Topological Quantum Materials
Dr. Armando Reyes (CNyN-UNAM)
Abstract.
Introductory course on the fascinating field of research involving topological quantum materials. We will present a theoretical and experimental overview from their discovery, through the Nobel Prize, their current status in condensed matter physics, and their potential applications in areas such as new electronics and quantum computing.
The fundamental concepts and main computational and experimental tools used in research into topological quantum materials will be presented.
References
Ando, Y. (2013). Topological insulator materials. Journal of the Physical Society of Japan, 82(10), 102001. https://doi.org/10.7566/jpsj.82.102001
Liu, B., & Zhang, W. (2023). Research Progress of Topological Quantum Materials: From First-Order to Higher-Order. Symmetry, 15(9), 1651. https://doi.org/10.3390/sym15091651
Tkachov G., Topological Quantum Materials: Concepts, Models, and Phenomena. Jenny Stanford Publishing (2022).