About Andrés

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Andrés Montoya-Castillo is an Assistant Professor of Chemistry at the University of Colorado Boulder. He is also part of the Materials Science and Engineering (MSE) Program and the Interdepartmental Biophysics Program. His research interests center around developing and applying theory and simulation methods to investigate the dynamics of chemical processes in the condensed phase. Andrés received the Department of Energy Early Career Award (2023), was one of three Early Career researchers selected for the Early Career Editorial Advisory Board for the Journal of Chemical Physics, was recognized with a Packard Fellowship (2024), and received an NSF CAREER Award (2025).

Andrés obtained his Ph.D. in Chemical Physics (2011-2016) from Columbia University working with David Reichman on developing methods to simulate quantum dynamics involving multiple electronic states coupled to nuclear motions, i.e., nonadiabatic dynamics, that encode the mechanisms of energy and charge transfer in the condensed phase. As a postdoc in the Markland group at Stanford University (2016-2020), Andrés worked on a wide variety of problems, ranging from developing an exact Cartesian map for fermionic operators to address the structure and dynamics of many-electron problems, to developing new methods and systematically assessing existing approaches to calculate the optical spectroscopy of chromophores in solution, and constructing an accurate and efficient DFT diabatization method to set the stage for the on-the-fly ab initio treatment of nonadiabatic dynamics in the condensed phase.

Andrés is deeply committed to teaching, mentoring, promoting equity, and fostering diversity. He received the Marinus Smith Award (2024), which "recognizes faculty and staff members who have had a particularly positive impact on [CU Boulder] students." Andrés's teaching has been recognized by the Jack Miller Award for excellence in teaching while he was at Columbia University. Over the past decade, Andrés has also mentored more than 20 high school, undergraduate, and graduate students as part of the Markland group at Stanford, oSTEM, the Macaulay Honors College Alumni Mentoring Program, and the ESR Foundation (previously the RFK Science Research Institute).

Education & Training

Stanford University (2016 - 2020)

Postdoctoral scholar

Advisor: Thomas Markland

Columbia University (2011-2016)

Ph.D., M.Phil, & M.A. in Chemical Physics

Advisor: David Reichman

Queens College, CUNY (2009-2011)

M.A. Coursework & Research, Physics

Advisor: Seogjoo Jang

Macaulay Honors College, CUNY (2005-2009)

B. A., Majors: Chemistry & Interdisciplinary Studies (English & Comparative Literature); Minor: Physics

Selected Honors & Awards

NSF CAREER (2025)
Faculty Fellow, Research and Innovation Office, University of Colorado Boulder (2025)
Packard Fellowship (2024)
Marinus Smith Award (2024)
DOE Early Career (2023)
ACS Petroleum Research Fund Doctoral New Investigator Award (2023)
Postdoctoral Fellow Award, Penn Conference in Theoretical Chemistry (2017)
Jack Miller award for excellence in teaching, Columbia University (2013)
Rutgers Fellowship for academic excellence, Columbia University (2012–2013)
Jerome Schulman award for research in Physical Chemistry, Queens College, CUNY (2009)
Stanley G. Konkol memorial award in Chemistry, Queens College, CUNY (2009)

Invited Talks

Upcoming: Pacifichem: Quantum Dynamics of Complex Systems, Honolulu, HI, USA (December 2025)
Upcoming: Pacifichem: Recent Advances in Coherent Multidimensional Spectroscopy, Honolulu, HI, USA (December 2025)
Upcoming: SPIE Optics+Photonics: Physical Chemistry of Semiconductor Materials and Interfaces, San Diego, CA, USA (August 2025)
Upcoming: Quantum Effects in Condensed Phase Systems, Telluride, CO, USA (July 2025)
Upcoming: Chemistry and Dynamics in Complex Environments, Telluride, CO, USA (June 2025)
Upcoming: Vibrational Dynamics, Telluride, CO, USA (June 2025)
Upcoming: Oregon State University, Department of Chemistry, OR, USA (April 2024)
Duke University, Department of Chemistry, NC, USA (February 2025)
University of California Santa Barbara, Department of Chemistry, CA, USA (October 2024)
Second Gerischer Electrochemistry Today Symposium, Fort Collins, CO, USA (August 2024)
Quantum Frontiers in Molecular Science, Mexico City, Mexico (August 2024)
Condensed Phase Dynamics, Telluride, CO, USA (July 2024)
American Conference on Theoretical Chemistry (ACTC), North Carolina, NC, USA (June 2024) -- "Rising Talent" session
Spatio-Temporal Dynamics of Excitons: Bridging the Gap Between Quantum Mechanics and Applications, Telluride, CO, USA (June 2024)
National Meeting of the Electrochemical Society Symposium: 2D Layered Materials from Fundamental Science to Applications, San Francisco, CA, USA (May 2024)
Notre Dame University, Department of Chemistry & Biochemistry, IN, USA (April 2024)
University of Michigan, Department of Chemistry, MI, USA (April 2024)
ACS National Meeting Symposium: Markov State Modeling of Conformational Dynamics in the Wake of Machine Learning, New Orleans, LA, USA (April 2024)
Initiative for the Theoretical Sciences (ITS) @ The Graduate Center, CUNY, NY, USA (March 2024)
APS National Meeting Symposium: Hydrogen Bonding Interactions and Dynamics: A Partnership Between Experiment and Theory, Minneapolis, MN, USA (March 2024)
Berkeley Statistical Mechanics, Berkeley, CA, USA (January 2024)
16th Condensed Phase and Interfacial Molecular Science (CPIMS) Research Meeting, Washington DC, MD, USA (November 2023)
Washington University, St. Louis, Department of Chemistry, MO, USA (November 2023)
Colorado State University, Department of Chemistry, MO, USA (November 2023) -- Chemistry Graduate Students Organization invited speaker
University of Colorado Boulder, Biophysics Program Supergroup, CO, USA (August 2023)
ACS National Meeting Symposium: Chemistry and Properties of Two-Dimensional Materials, San Francisco, CA, USA (August 2023)
ACS National Meeting Symposium: Emerging Techniques to Quantify Biomolecular Conformational Ensembles, San Francisco, CA, USA (August 2023)
Quantum Effects in Condensed Phase Systems, Telluride, CO, USA (July 2023)
Vibrational Dynamics, Telluride, CO, USA (July 2023)
Exciton Transport in 2D Materials, San Sebastián, Spain (June 2023)
ACS National Meeting Symposium: Charge Transfer & Energy Conversion at Interfaces and Defects, Indianapolis, IN, USA (March 2023)
Boston University, Department of Chemistry, MA, USA (November 2022)
Southern Methodist University, Department of Chemistry, TX, USA (October 2022)
Condensed Phase Dynamics, Telluride, CO, USA (July 2022)
International Symposium on Molecular Spectroscopy (ISMS), Urbana-Champaign, IL, USA (June 2022)
Quantum Frontiers in Molecular Science, Telluride, CO, USA (June 2022)
The McGill Molecular Science Mini-Meeting (M&MS), Montreal, Canada (June 2022)
Initiative for the Theoretical Sciences (ITS) @ The Graduate Center, CUNY, NY, USA (May 2022) -- [video]
Queens College, CUNY, Department of Chemistry & Biochemistry, NY, USA (March 2022)
CCI Phase I: NSF Center for Synthesizing Quantum Coherence, All-Hands Meeting, USA (February 2022)
CECAM: Exciton dynamics in functional materials: New theoretical frontiers, Lausanne, Switzerland (December 2021)
Quantum Effects in Condensed Phase Systems, Telluride, CO, USA (June 2021)
CECAM: Nonequilibrium dynamical solvent effects on excited states: from spectroscopy to photoreactivity, Nancy, France (June 2021)
Tel Aviv University, Department of Chemistry, Tel Aviv, Israel (May 2021)
University of Colorado Boulder, Department of Chemistry, CO, USA (February 2020)
Duke University, Department of Chemistry, NC, USA (January 2020)
Colorado State University, Department of Chemistry, CO, USA (January 2020)
Yale University, Department of Chemistry, CT, USA (January 2020)
Texas A&M University, Department of Chemistry, TX, USA (December 2019)
Harvard University, Department of Chemistry, MA, USA (November 2019)
Quantum Effects in Condensed Phase Systems, Telluride, CO, USA (July 2019)
Penn Conference in Theoretical Chemistry (PCTC), PCTC Postdoctoral Fellowship Award, University of Pennsylvania, PA, USA (August 2017)
Statistical Mechanics Seminar, Department of Chemistry, UC Berkeley, CA, USA (April 2017)
Theory and Applications of Computational Chemistry Conference, WA, USA (contributed -- September 2016)

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