Publications

Keep your eyes peeled for:

  1. An in depth analysis of the theoretical underpinnings, advantages, & limits of applicability of approximate quasiclassical fermion maps.

  2. Establishing the theoretical & simulation framework, simulating, & elucidating liquid dynamics revealed by a novel time-resolved impulsive nuclear X-Ray scattering experiment in collaboration with Dr. Tim Van Driel and Prof. Kelly Gaffney at SLAC.

  1. Y. Mao, A. Montoya-Castillo, T. E. Markland. "Excited state diabatization on the cheap using DFT: Photoinduced electron and hole transfer." J. Chem. Phys. 153, 244111. (2020)

  2. S. Cao, A. Montoya-Castillo, W. Wang, T. E. Markland, X. Huang. "On the advantages of exploiting memory in Markov state models for biomolecular dynamics." J. Chem. Phys. 153, 014105. (2020)

  3. Y. Mao, A. Montoya-Castillo, T. E. Markland. "Accurate and efficient DFT-based diabatization for hole and electron transfer using absolutely localized molecular orbitals." J. Chem. Phys. 151, 164114. (2019)

  4. T. J. Zuehlsdorff,* A. Montoya-Castillo,* J. A. Napoli, T. E. Markland, C. M. Isborn. "Optical spectra in the condensed phase: Capturing anharmonic and vibronic features using dynamic and static approaches." J. Chem. Phys. 151, 074111. (2019)

  5. W. C. Pfalzgraff, A. Montoya-Castillo, A. Kelly, T. E. Markland. "Efficient construction of generalized master equation memory kernels for multi-state systems from nonadiabatic quantum-classical dynamics." J. Chem. Phys. 150, 244109. (2019)

  6. A. Montoya-Castillo, T. E. Markland. "On the exact continuous mapping of fermions." Sci. Rep. 8, 12929. (2018)

  7. A. Montoya-Castillo, D. R. Reichman. "Approximate but accurate dynamics from the Mori formalism: II. Equilibrium correlation functions." J. Chem. Phys. 146, 084110. (2017)

  8. A. Montoya-Castillo, D. R. Reichman. "Path integral approach to the Wigner representation of canonical density operators for discrete systems coupled to harmonic baths." J. Chem. Phys. 146, 024107. (2017)

  9. A. Kelly,* A. Montoya-Castillo,* L. Wang, T. E. Markland. "Generalized quantum master equations in and out of equilibrium: How can one win?" J. Chem. Phys. 144, 184105. (2016)

  10. A. Montoya-Castillo, D. R. Reichman. "Approximate but accurate dynamics from the Mori formalism: I. Nonequilibrium dynamics." J. Chem. Phys. 144, 184104. (2016)

  11. A. Raja, A. Montoya-Castillo,* J. Zultak,* X.-X. Zhang, Z. Ye, C. Roquelet, D. A. Chenet, A. M. van der Zande, P. Huang, S. Jockusch, J. Hone, D. R. Reichman, L. E. Brus, T. F. Heinz. "Energy transfer from quantum dots to graphene and MoS2: screening vs. absorption." Nano Lett. 16, 2328. (2016)

  12. B. A. B. Blackwell, A. R. Skinner, J. I. B. Blickstein, A. C. Montoya, J. A. Florentin, S. M. Baboumian, I. J. Ahmed, A. E. Deely. "ESR in the 21st century: From buried valleys and deserts to the deep ocean and tectonic uplift." Earth-Sci. Rev. 158, 125. (2016)

  13. A. Montoya-Castillo, T. C. Berkelbach, D. R. Reichman. "Extending the applicability of Redfield theories into highly non-Markovian regimes." J. Chem. Phys. 143, 194108. (2015)

  14. S. Jang, A. Montoya-Castillo. "Charge hopping dynamics along a disordered chain in quantum environments: Comparative study of different rate kernels." J. Phys. Chem. B. 119, 7659. (2015)

  15. B. A. B. Blackwell, A. Montoya, J. I. B. Blickstein, A. R. Skinner, S. Pappu, Y. Gunnell, M. Taieb, A. Kumar, J. A. Lundberg. "ESR analyses for teeth from the open-air site at Attirampakkam, India: Clues to complex U uptake and paleoenvironmental change." Radiat. Meas. 42, 1243. (2007)

* denotes equal author contribution