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Andrés Montoya-Castillo - Publications

Affiliations: 
2011-2016 Chemistry Columbia University, New York, NY 
 2016-2020 Chemistry Stanford University, Palo Alto, CA 
 2021- Chemistry University of Colorado, Boulder, Boulder, CO, United States 
Website:
https://www.montoyacastillogroup.com/
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29 high-probability publications. We are testing a new system for linking publications to authors. You can help! If you notice any inaccuracies, please sign in and mark papers as correct or incorrect matches. If you identify any major omissions or other inaccuracies in the publication list, please let us know.

Year Citation  Score
2025 Bhattacharyya S, Sayer T, Montoya-Castillo A. Nonequilibrium relaxation exponentially delays the onset of quantum diffusion. Proceedings of the National Academy of Sciences of the United States of America. 122: e2424582122. PMID 40343999 DOI: 10.1073/pnas.2424582122  0.393
2025 Bhattacharyya S, Sayer T, Montoya-Castillo A. Space-local memory in generalized master equations: Reaching the thermodynamic limit for the cost of a small lattice simulation. The Journal of Chemical Physics. 162. PMID 40042375 DOI: 10.1063/5.0249145  0.416
2024 Bhattacharyya S, Sayer T, Montoya-Castillo A. Mori generalized master equations offer an efficient route to predict and interpret polaron transport. Chemical Science. PMID 39323516 DOI: 10.1039/d4sc03144j  0.772
2024 Sayer T, Montoya-Castillo A. Generalized quantum master equations can improve the accuracy of semiclassical predictions of multitime correlation functions. The Journal of Chemical Physics. 161. PMID 38949578 DOI: 10.1063/5.0219205  0.797
2024 Bhattacharyya S, Sayer T, Montoya-Castillo A. Anomalous Transport of Small Polarons Arises from Transient Lattice Relaxation or Immovable Boundaries. The Journal of Physical Chemistry Letters. 15: 1382-1389. PMID 38288689 DOI: 10.1021/acs.jpclett.3c03380  0.745
2024 Sayer T, Montoya-Castillo A. Efficient formulation of multitime generalized quantum master equations: Taming the cost of simulating 2D spectra. The Journal of Chemical Physics. 160. PMID 38270238 DOI: 10.1063/5.0185578  0.793
2023 Wiethorn ZR, Hunter KE, Zuehlsdorff TJ, Montoya-Castillo A. Beyond the Condon limit: Condensed phase optical spectra from atomistic simulations. The Journal of Chemical Physics. 159. PMID 38153146 DOI: 10.1063/5.0180405  0.315
2023 Chen MS, Mao Y, Snider A, Gupta P, Montoya-Castillo A, Zuehlsdorff TJ, Isborn CM, Markland TE. Elucidating the Role of Hydrogen Bonding in the Optical Spectroscopy of the Solvated Green Fluorescent Protein Chromophore: Using Machine Learning to Establish the Importance of High-Level Electronic Structure. The Journal of Physical Chemistry Letters. 6610-6619. PMID 37459252 DOI: 10.1021/acs.jpclett.3c01444  0.693
2023 Sayer T, Farah YR, Austin R, Sambur J, Krummel AT, Montoya-Castillo A. Trion Formation Resolves Observed Peak Shifts in the Optical Spectra of Transition-Metal Dichalcogenides. Nano Letters. PMID 37311112 DOI: 10.1021/acs.nanolett.3c01342  0.74
2023 Dominic AJ, Cao S, Montoya-Castillo A, Huang X. Memory Unlocks the Future of Biomolecular Dynamics: Transformative Tools to Uncover Physical Insights Accurately and Efficiently. Journal of the American Chemical Society. 145: 9916-9927. PMID 37104720 DOI: 10.1021/jacs.3c01095  0.357
2023 Austin R, Farah YR, Sayer T, Luther BM, Montoya-Castillo A, Krummel AT, Sambur JB. Hot carrier extraction from 2D semiconductor photoelectrodes. Proceedings of the National Academy of Sciences of the United States of America. 120: e2220333120. PMID 37011201 DOI: 10.1073/pnas.2220333120  0.748
2023 Dominic AJ, Sayer T, Cao S, Markland TE, Huang X, Montoya-Castillo A. Building insightful, memory-enriched models to capture long-time biochemical processes from short-time simulations. Proceedings of the National Academy of Sciences of the United States of America. 120: e2221048120. PMID 36920924 DOI: 10.1073/pnas.2221048120  0.782
2023 Montoya-Castillo A, Markland TE. A derivation of the conditions under which bosonic operators exactly capture fermionic structure and dynamics. The Journal of Chemical Physics. 158: 094112. PMID 36889969 DOI: 10.1063/5.0138664  0.68
2023 Atsango AO, Montoya-Castillo A, Markland TE. An accurate and efficient Ehrenfest dynamics approach for calculating linear and nonlinear electronic spectra. The Journal of Chemical Physics. 158: 074107. PMID 36813724 DOI: 10.1063/5.0138671  0.651
2023 Sayer T, Montoya-Castillo A. Compact and complete description of non-Markovian dynamics. The Journal of Chemical Physics. 158: 014105. PMID 36610963 DOI: 10.1063/5.0132614  0.794
2022 Montoya-Castillo A, Chen MS, Raj SL, Jung KA, Kjaer KS, Morawietz T, Gaffney KJ, van Driel TB, Markland TE. Optically Induced Anisotropy in Time-Resolved Scattering: Imaging Molecular-Scale Structure and Dynamics in Disordered Media with Experiment and Theory. Physical Review Letters. 129: 056001. PMID 35960558 DOI: 10.1103/PhysRevLett.129.056001  0.754
2020 Mao Y, Montoya-Castillo A, Markland TE. Excited state diabatization on the cheap using DFT: Photoinduced electron and hole transfer. The Journal of Chemical Physics. 153: 244111. PMID 33380087 DOI: 10.1063/5.0035593  0.717
2020 Cao S, Montoya-Castillo A, Wang W, Markland TE, Huang X. On the advantages of exploiting memory in Markov state models for biomolecular dynamics. The Journal of Chemical Physics. 153: 014105. PMID 32640825 DOI: 10.1063/5.0010787  0.71
2019 Mao Y, Montoya-Castillo A, Markland TE. Accurate and efficient DFT-based diabatization for hole and electron transfer using absolutely localized molecular orbitals. The Journal of Chemical Physics. 151: 164114. PMID 31675855 DOI: 10.1063/1.5125275  0.757
2019 Zuehlsdorff TJ, Montoya-Castillo A, Napoli JA, Markland TE, Isborn CM. Optical spectra in the condensed phase: Capturing anharmonic and vibronic features using dynamic and static approaches. The Journal of Chemical Physics. 151: 074111. PMID 31438704 DOI: 10.1063/1.5114818  0.716
2019 Pfalzgraff WC, Montoya-Castillo A, Kelly A, Markland TE. Efficient construction of generalized master equation memory kernels for multi-state systems from nonadiabatic quantum-classical dynamics. The Journal of Chemical Physics. 150: 244109. PMID 31255061 DOI: 10.1063/1.5095715  0.763
2018 Montoya-Castillo A, Markland TE. On the exact continuous mapping of fermions. Scientific Reports. 8: 12929. PMID 30154503 DOI: 10.1038/S41598-018-31162-6  0.683
2017 Montoya-Castillo A, Reichman DR. Approximate but accurate quantum dynamics from the Mori formalism. II. Equilibrium time correlation functions. The Journal of Chemical Physics. 146: 084110. PMID 28249417 DOI: 10.1063/1.4975388  0.653
2017 Montoya-Castillo A, Reichman DR. Path integral approach to the Wigner representation of canonical density operators for discrete systems coupled to harmonic baths. The Journal of Chemical Physics. 146: 024107. PMID 28088156 DOI: 10.1063/1.4973646  0.606
2016 Kelly A, Montoya-Castillo A, Wang L, Markland TE. Generalized quantum master equations in and out of equilibrium: When can one win? The Journal of Chemical Physics. 144: 184105. PMID 27179469 DOI: 10.1063/1.4948612  0.785
2016 Montoya-Castillo A, Reichman DR. Approximate but accurate quantum dynamics from the Mori formalism: I. Nonequilibrium dynamics. The Journal of Chemical Physics. 144: 184104. PMID 27179468 DOI: 10.1063/1.4948408  0.629
2016 Raja A, Montoya-Castillo A, Zultak J, Zhang XX, Ye Z, Roquelet C, Chenet DA, van der Zande AM, Huang P, Jockusch S, Hone JC, Reichman DR, Brus LE, Heinz TF. Energy transfer from quantum dots to graphene and MoS2: The role of absorption and screening in two-dimensional materials. Nano Letters. PMID 26928675 DOI: 10.1021/Acs.Nanolett.5B05012  0.522
2015 Montoya-Castillo A, Berkelbach TC, Reichman DR. Extending the applicability of Redfield theories into highly non-Markovian regimes. The Journal of Chemical Physics. 143: 194108. PMID 26590528 DOI: 10.1063/1.4935443  0.733
2015 Jang S, Montoya-Castillo A. Charge Hopping Dynamics along a Disordered Chain in Quantum Environments: Comparative Study of Different Rate Kernels. The Journal of Physical Chemistry. B. 119: 7659-65. PMID 25803833 DOI: 10.1021/Jp511933M  0.644
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