Publications

Preprints

1. T. Li, AMC. “Hidden gauge freedom in complex-pole hierarchical equations of motion.” arXiv:2607.04834 (2026)
2. T. J. Krogmeier*, P. Venkatesh*, M. Z. Fahrenbruch, A. W. Schlimgen, AMC˚, K. Head-Marsden˚. “Designing robust molecular spins for quantum technologies with theoretical chemistry.” arXiv:2608.13744 (2026)
3. R. Almaraz*, A. P. Tews*, T. Sayer*, J. Toole, K. Wang, M. Ahmadi, D. Wright, E. M. Miller, R. Nazemi, S. Ki, S. Maldonado, AMC, J. B. Sambur˚. “Giant band gap renormalization dictates current–voltage behavior of 2D semiconductor electrodes.” ChemRxiv:15003526 (2026)
4. T. Sayer*, E. H. Fink*, Z. R. Wiethorn, D. R. Williams, A. J. Dominic, L. Guerrieri, Y. Ji, V. Policht, J. Ogilvie, G. Schlau-Cohen, A. Krummel, AMC˚. “Short-lived memory in multidimensional spectra encodes full signal evolution.” arXiv:2603.29814 (2026)
5. T. Sayer, AMC˚. “Data-driven, non-Markovian modelling of weather in the presence of non-stationary, non-Gaussian, and heteroskedastic climate dynamics.” arXiv:2603.00259 (2026)
6. 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)
7. Z. R. Wiethorn, K. Hunter, AMC˚, T. Zuehlsdorff˚. “Symmetry breaking fluctuations split the porphyrin Q bands.” arXiv:2411.02687 (2024)

Published

2026

1. 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)
2. 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)
3. 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.” Phys. Rev. B, 113, 245144 (2026)
4. 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) — Selected as an Editor’s Pick!
5. A. Canestraight, A. J. Dominic, AMC, L. Veis, V. Vlcek˚. “A stochastic cluster expansion for electronic correlation in large systems.” J. Phys. Chem. Lett., 17, 4967 (2026)
6. 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)
7. N. Shitara, AMC˚. “Fast, accurate, and error-resilient variational quantum noise spectroscopy.” J. Chem. Phys., 164, 061101 (2026)
8. J. L. Mendes*, S. Bhattacharyya*, C. Huang, J. M. Michelsen, I. M. Klein, F. Babbe, T. Sayer, T. Li, J. K. Cooper, H. Liu˚, N. Ginsberg˚, AMC˚, S. K. Cushing˚. “Coherent and dynamic small polaron delocalization in CuFeO₂.” J. Phys. Chem. Lett., 17, 656 (2026)

2025

1. J. B. Sambur˚, A. J. Kaufman, AMC, et al. “Gerischer electrochemistry today.” ACS Energy Lett., 10, 6578 (2025)
2. C. Desrosiers, N. Shitara, AMC, S. Sun. “Experimental application of variational quantum noise spectroscopy to nitrogen vacancy centers.” Frontiers in Optics, FW7C.4 (2025)
3. 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.” J. Phys. Chem. Lett., 16, 5561 (2025)
4. S. Bhattacharyya, T. Sayer, AMC˚. “Nonequilibrium relaxation exponentially delays the onset of quantum diffusion.” Proc. Natl. Acad. Sci., 122, e2424582122 (2025)
5. 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.” J. Chem. Ed., 102, 1972 (2025)
6. 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 as a Communication & selected as an Editor’s Pick! Winner of the 2025 JCP Best Theoretical Paper by an Emerging Investigator Award.

2024

1. R. Austin, T. Sayer, Y. Farah, 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 & Cover!
2. S. Bhattacharyya, T. Sayer, AMC˚. “Mori generalized master equations offer an efficient route to predict and interpret polaron transport.” Chem. Sci., 15, 16715 (2024)
3. T. Sayer, AMC˚. “Generalized quantum master equations can improve the accuracy of semiclassical predictions of multitime correlation functions.” J. Chem. Phys., 161, 011101 (2024) — Accepted as a Rapid Communication.
4. A. Vezvaee*, N. Shitara*, S. Sun, AMC˚. “Fourier transform noise spectroscopy.” npj Quantum Info., 10, 52 (2024) — Highlighted by JILA Research Highlights & phys.org!
5. 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)
6. 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!

2023

1. 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)
2. 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)
3. 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., 23, 6035 (2023)
4. 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)
5. 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!
6. 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)
7. T. Sayer, AMC˚. “Compact and complete description of non-Markovian dynamics.” J. Chem. Phys., 158, 014105 (2023) — Selected as an Editor’s Pick!

1. 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.” J. Phys. Chem. Lett., 14, 6610 (2023)
2. 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)
3. 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)
4. 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)
5. 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)
6. 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)
7. 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)
8. 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)
9. 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)
10. AMC, T. E. Markland. “On the exact continuous mapping of fermions.” Sci. Rep., 8, 12929 (2018)
11. AMC, D. R. Reichman. “Approximate but accurate quantum dynamics from the Mori formalism. II. Equilibrium time correlation functions.” J. Chem. Phys., 146, 084110 (2017)
12. 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)
13. A. Kelly*, AMC*, L. Wang, T. E. Markland. “Generalized quantum master equations in and out of equilibrium: When can one win?” J. Chem. Phys., 144, 184105 (2016)
14. AMC, D. R. Reichman. “Approximate but accurate quantum dynamics from the Mori formalism: I. Nonequilibrium dynamics.” J. Chem. Phys., 144, 184104 (2016)
15. 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: The role of absorption and screening in two-dimensional materials.” Nano Lett., 16, 2328 (2016)
16. 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)
17. AMC, T. C. Berkelbach, D. R. Reichman. “Extending the applicability of Redfield theories into highly non-Markovian regimes.” J. Chem. Phys., 143, 194108 (2015)
18. 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)
19. 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)