Montoya-CastilloGroup
We develop theoretical and computational tools to understand how charge, energy, and information flow through complex quantum and classical systems.
Our work sits at the interface of physical chemistry, condensed matter physics, applied mathematics, and quantum information, with applications from solar energy conversion and electrocatalysis to quantum sensing and the molecular origins of disease.
Predicting the dynamics of many-body systems with controllable accuracy.
Research
Biophysical Transformations
Uncovering how slow conformational changes in biomolecules drive disease, revealing principles for molecular treatment design.
Out-of-Equilibrium Energy Flow
Simulating and decoding spectroscopies and microscopies to steer charge and energy flow in molecules and next-generation energy materials.
Quantum Sensing
Enabling precision measurement of temperature, magnetic, and electric field fluctuations in microscopic environments.
Mori-Zwanzig Theory
Bottom-up and data-driven routes to the dynamics of complex many-body systems, from biomolecules to climate.
Andrés Montoya-Castillo
Andrés is a theoretical chemist working at the intersection of physical chemistry, applied mathematics, and quantum information science. He received his PhD in Chemical Physics from Columbia University and was a postdoctoral fellow at Stanford before starting the group at CU Boulder.
News
All news →- Tianchu and Pranay's polariton paper accepted in J. Phys. Chem. Lett.
- Andrés receives the JCP Best Theoretical Paper by an Emerging Investigator Award
- Anthony Dominic recognized by the ACS for leadership in mentoring
- Andrés receives ACS OpenEye/Cadence Outstanding Junior Faculty Award
- Congratulations, Dr. Srijan Bhattacharyya!
Recent Publications
All publications →- T. Li, P. Venkatesh, Q. Shi˚, AMC˚. “For molecular polaritons, disorder and phonon timescales control the activation of dark states in the thermodynamic limit.” J. Phys. Chem. Lett., in press (2026)
- N. I. Hausman, J. Kelly, M. S. Chen, F. Hu, A. Lee, AMC, G. S. Schlau-Cohen, T. E. Markland. “Streamlining analysis and design of two-dimensional electronic spectroscopy using machine learning.” J. Chem. Phys., 165, 074109 (2026)
- M. R. Laskowski, S. Bhattacharyya, AMC˚. “How to improve the accuracy of semiclassical and quasiclassical dynamics with and without generalized quantum master equations.” J. Chem. Phys., 164, 224115 (2026)
- T. Li*, P. Venkatesh*, N. Shitara, AMC˚. “Numerically exact quantum dynamics with tensor networks: Predicting the decoherence of interacting spin systems.” J. Chem. Phys., 164, 091103 (2026)
Join Us
We are looking for curious graduate students and postdocs from every background who want to build the theory behind tomorrow’s chemistry, materials, and quantum technologies.
Open positions →