D Casanova - Chemical reviews, 2018 - ACS Publications
Singlet fission is a photophysical reaction in which a singlet excited electronic state splits into two spin-triplet states. Singlet fission was discovered more than 50 years ago, but the …
Quantum simulation has emerged as a valuable arena for demonstrating and understanding the capabilities of near-term quantum computers,–. Quantum annealing, has been …
A Bose, N Makri - International Journal of Quantum Chemistry, 2021 - Wiley Online Library
Quantum‐classical formulations of reactive flux correlation functions require the partial Weyl– Wigner transform of the thermalized flux operator, whose numerical evaluation is unstable …
A Bose, N Makri - The Journal of Physical Chemistry B, 2020 - ACS Publications
We use the quantum–classical path integral (QCPI) methodology to report numerically exact, fully quantum mechanical results for the exciton-vibration dynamics in the …
Open quantum systems (OQSs) cannot always be described with the Markov approximation, which requires a large separation of system and environment time scales. An overview is …
A Bose, N Makri - The Journal of Chemical Physics, 2017 - pubs.aip.org
The flux formulation of reaction rate theory is recast in terms of the expectation value of the reactive flux with an initial condition that corresponds to a non-equilibrium, factorized …
Discoveries in quantum materials, which are characterized by the strongly quantum- mechanical nature of electrons and atoms, have revealed exotic properties that arise from …
HM Jaeger, S Fischer, OV Prezhdo - The Journal of chemical physics, 2012 - pubs.aip.org
A simple surface hopping method for nonadiabatic molecular dynamics is developed. The method derives from a stochastic modeling of the time-dependent Schrödinger and master …
A Chenu, GD Scholes - Annual review of physical chemistry, 2015 - annualreviews.org
Ultrafast energy transfer is used to transmit electronic excitation among the many molecules in photosynthetic antenna complexes. Recent experiments and theories have highlighted …