Coherence in Chemistry: Foundations and Frontiers
Coherence refers to correlations in waves. Because matter has a wave-particle nature, it is
unsurprising that coherence has deep connections with the most contemporary issues in …
unsurprising that coherence has deep connections with the most contemporary issues in …
PathSum: A C++ and Fortran suite of fully quantum mechanical real-time path integral methods for (multi-) system+ bath dynamics
This paper reports the release of PATHSUM, a new software suite of state-of-the-art path
integral methods for studying the dynamics of single or extended systems coupled to …
integral methods for studying the dynamics of single or extended systems coupled to …
Tight inner ring architecture and quantum motion of nuclei enable efficient energy transfer in bacterial light harvesting
The efficient, directional transfer of absorbed solar energy between photosynthetic light-
harvesting complexes continues to pose intriguing questions. In this work, we identify the …
harvesting complexes continues to pose intriguing questions. In this work, we identify the …
Synthetic control of exciton dynamics in bioinspired cofacial porphyrin dimers
Understanding how the complex interplay among excitonic interactions, vibronic couplings,
and reorganization energy determines coherence-enabled transport mechanisms is a grand …
and reorganization energy determines coherence-enabled transport mechanisms is a grand …
[HTML][HTML] B800-to-B850 relaxation of excitation energy in bacterial light harvesting: All-state, all-mode path integral simulations
We report fully quantum mechanical simulations of excitation energy transfer within the
peripheral light harvesting complex (LH2) of Rhodopseudomonas molischianum at room …
peripheral light harvesting complex (LH2) of Rhodopseudomonas molischianum at room …
Coherence maps and flow of excitation energy in the bacterial light harvesting complex 2
We present and analyze coherence maps [J. Phys. Chem. B 2022, 126, 9361− 9375] to
investigate the quantum coherences that are created, sustained, and damped by vibrational …
investigate the quantum coherences that are created, sustained, and damped by vibrational …
Energy Transfer for Constructing Circularly Polarized Luminescence Materials: Recent Progress and Future Prospects
R Zhang, H Zhong, K Yang, K Pan… - Advanced Functional …, 2024 - Wiley Online Library
Circularly polarized luminescence (CPL) materials hold significant promise in
multidisciplinary fields such as circularly polarized organic light‐emitting diodes, biological …
multidisciplinary fields such as circularly polarized organic light‐emitting diodes, biological …
Two-tier modular anharmonic small matrix path integral with composite spin-boson baths
N Makri - Journal of Chemical Theory and Computation, 2024 - ACS Publications
The anharmonic small matrix path integral (anh-SMatPI) algorithm is adapted to composite
environments, where each anharmonic bath unit couples to the system and to its own …
environments, where each anharmonic bath unit couples to the system and to its own …
Quantum state-to-state rates for multistate processes from coherences
For a multistate system coupled to a general environment through terms local in the system
basis, we show that the time derivatives of populations are given in terms of imaginary …
basis, we show that the time derivatives of populations are given in terms of imaginary …
Time-evolving quantum superpositions in open systems and the rich content of coherence maps
We discuss the general features of the time-evolving reduced density matrix (RDM) of
multistate systems coupled to dissipative environments and show that many important …
multistate systems coupled to dissipative environments and show that many important …