J. Kelly, F. Hu, A. Damiani, M. S. Chen, A. Snider, M. Son, A. Lee, P. Gupta, AMC, T. J. Zuehlsdorff, G. S. Schlau-Cohen, C M. Isborn, T. E. Markland˚. "Two-dimensional electronic spectroscopy in the condensed phase using equivariant transformer accelerated molecular dynamics simulations." arXiv:2503.22583 (2025)
N. M. Tubman˚, C. J. N. Coveney, C.-E. Hsu, AMC, M. R. Filip, J. B. Neaton, Z. Li, V. Vlcek, A. M. Alvertis˚. "Theory of ab initio downfolding with arbitrary range electron-phonon coupling." arXiv:2502.00103. (2025)
N. M. Tubman˚, C. J. N. Coveney, C.-E. Hsu, AMC, M. R. Filip, J. B. Neaton, Z. Li, V. Vlcek, A. M. Alvertis˚. "Phonon-mediated electron attraction in SrTiO3 via the generalized Fröhlich and deformation potential mechanisms." arXiv:2501.17230. (2025)
N. Shitara, AMC˚. "Fast, accurate, and error-resilient noise spectroscopy via basis optimization." arXiv:2411:17064. (2024)
Z. R. Wiethorn, K. Hunter, AMC˚, T. Zuehlsdorff˚. "Symmetry breaking fluctuations split the prophyrin Q bands." arXiv:2411.02687 (2024)
S. Bhattacharyya, T. Sayer, AMC˚. "Nonequilibrium relaxation exponentially delays the onset of quantum diffusion." Proc. Natl. Acad. Sci. 122, e2424582122. (2025)
A. J. Dominic, N. L. Cipolla, W. C. Pfalzgraff, J. A. Jankowski, R. J. Rapf, AMC˚. "A pedagogical tour of the Fourier transform with applications to NMR and IR spectroscopy." arXiv:2410.09619 (2024) --- Accepted to the Journal of Chemical Education!
S. Bhattacharyya, T. Sayer, AMC˚. "Space-local memory in generalized master equations: Reaching the thermodynamic limit for the cost of a small lattice simulation." J. Chem. Phys. 162, 091102 (2025) --- Accepted to JCP as a Communication & selected as an Editor's Pick!
R. Austin, T. Sayer, Y. Farrah, AMC, A. Krummel, J. B. Sambur˚. "Hiding in plain sight: The prevalence and impact of trions and Fermi polarons in transient absorption spectroscopy experiments of 2D semiconductors." J. Chem. Phys., 161, 190901 (2024) --- Selected as a Featured Article & selected as the Cover!
S. Bhattacharyya, T. Sayer, AMC˚. "Mori generalized master equations offer an efficient route to predict and interpret polaron transport." Chem. Sci. 15, 16715 (2024)
T. Sayer, AMC˚. "Generalized quantum master equations can improve the accuracy of semiclassical predictions of multitime correlation functions." J. Phys. Chem. 161, 011101 (2024) --- Accepted as a Rapid Communication.
A. Vezvaee,* N. Shitara,* S. Sun, AMC˚. "Fourier Transform Noise Spectroscopy." npj Quantum Info. 10, 52 (2024) --- Highlighted by JILA Research Highlights & phys.org!
S. Bhattacharyya, T. Sayer, AMC˚. "Anomalous transport of small polarons arises from transient lattice relaxation or immovable boundaries." J. Phys. Chem. Lett. 15, 1382 (2024)
T. Sayer, AMC˚. "Efficient formulation of multitime generalized quantum master equations: Taming the cost of simulating 2D spectra." J. Chem. Phys. 160, 044108 (2024) --- Selected as an Editor's Pick by JCP!
Z. R. Wiethorn, K. Hunter, T. Zuehlsdorff˚, AMC˚. "Beyond the Condon limit: Condensed phase optical spectra from atomistic simulations." J. Chem. Phys. 159, 244114 (2023)
R. Almaraz*, T. Sayer*, J. Toole,* R. Austin, Y. Farah, J. M. Redwing, N. Trainor, A. Krummel, AMC, J. B. Sambur˚. "Quantifying interfacial energetics of 2D semiconductor electrodes using in situ spectroelectrochemistry and many-body theory." Energy Environ. Sci. 16, 4522 (2023)
T. Sayer, Y. R. Farah, R. Austin, J. Sambur˚, A. T. Krummel˚, AMC˚. "Trion formation resolves observed peak shifts in the optical spectra of transition metal dichalcogenides." Nano Lett. 13, 6035 (2023)
A. J. Dominic, S. Cao, AMC˚, X. Huang˚. "Memory unlocks the future of biomolecular dynamics: Transformative tools to uncover physical insights accurately and efficiently" J. Am. Chem. Soc. 145, 9916 (2023)
R. Austin,* Y. R. Farah,* T. Sayer,* B. M. Luther, AMC˚, A. T. Krummel˚, J. B. Sambur˚. "Hot carrier extraction from 2D semiconductor photoelectrodes." Proc. Natl. Acad. Sci. 120, e2220333120 (2023) --- Highlighted by CSU College News & Materials Today!
A. J. Dominic, T. Sayer, S. Cao, T. E. Markland, X. Huang, AMC˚. "Building insightful, memory-enriched models to capture long-time biochemical processes from short-time simulations." Proc. Natl. Acad. Sci. 120, e2221048120 (2023)
T. Sayer, AMC˚. "Compact and complete description of non-Markovian dynamics." J. Chem. Phys. 158, 014105 (2023) --- Selected as an Editor's Pick by JCP!
˚ denotes corresponding author
* denotes equal author contribution
underlined name -- denotes graduate student or postdoc in the Montoya-Castillo group at CU Boulder
M. S. Chen*, Y. Mao*, A. Snider, P. Gupta, AMC, T. J. Zuehlsdorff, C. M. Isborn, T. E. Markland˚. "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." J. Phys. Chem. Lett. 14, 6610 (2023)
AMC˚, T. E. Markland˚. "A derivation of the conditions under which bosonic operators exactly capture fermionic structure and dynamics." J. Chem. Phys. 158, 094112 (2023)
A. O. Atsango, AMC˚, T. E. Markland˚. "An accurate and efficient Ehrenfest dynamics approach for calculating linear and nonlinear electronic spectra." J. Chem. Phys. 158, 074107 (2023)
AMC, M. S. Chen, S. L. Raj, K. A. Jung, K. S. Kjaer, T. Morawietz, K. J. Gaffney, T. B. van Driel, T. E. Markland. "Optically induced anisotropy in time-resolved scattering: Imaging molecular scale structure and dynamics in disordered media with experiment and theory." Phys. Rev. Lett. 129, 056001. (2022)
Y. Mao, AMC, T. E. Markland. "Excited state diabatization on the cheap using DFT: Photoinduced electron and hole transfer." J. Chem. Phys. 153, 244111. (2020)
S. Cao, AMC, 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)
Y. Mao, AMC, 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)
T. J. Zuehlsdorff,* AMC,* 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)
W. C. Pfalzgraff, AMC, 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)
AMC, T. E. Markland. "On the exact continuous mapping of fermions." Sci. Rep. 8, 12929. (2018)
AMC, D. R. Reichman. "Approximate but accurate dynamics from the Mori formalism: II. Equilibrium correlation functions." J. Chem. Phys. 146, 084110. (2017)
AMC, 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)
A. Kelly,* AMC* L. Wang, T. E. Markland. "Generalized quantum master equations in and out of equilibrium: How can one win?" J. Chem. Phys. 144, 184105. (2016)
AMC, D. R. Reichman. "Approximate but accurate dynamics from the Mori formalism: I. Nonequilibrium dynamics." J. Chem. Phys. 144, 184104. (2016)
A. Raja, AMC,* 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)
B. A. B. Blackwell, A. R. Skinner, J. I. B. Blickstein, AMC, 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)
AMC, T. C. Berkelbach, D. R. Reichman. "Extending the applicability of Redfield theories into highly non-Markovian regimes." J. Chem. Phys. 143, 194108. (2015)
S. Jang, AMC. "Charge hopping dynamics along a disordered chain in quantum environments: Comparative study of different rate kernels." J. Phys. Chem. B. 119, 7659. (2015)
B. A. B. Blackwell, AMC, 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)