Molecular ratchets and kinetic asymmetry: Giving chemistry direction

S Borsley, DA Leigh… - Angewandte Chemie …, 2024 - Wiley Online Library
Over the last two decades ratchet mechanisms have transformed the understanding and
design of stochastic molecular systems—biological, chemical and physical—in a move away …

[HTML][HTML] Numerically “exact” approach to open quantum dynamics: The hierarchical equations of motion (HEOM)

Y Tanimura - The Journal of chemical physics, 2020 - pubs.aip.org
An open quantum system refers to a system that is further coupled to a bath system
consisting of surrounding radiation fields, atoms, molecules, or proteins. The bath system is …

Excited-state dynamics simulations of a light-driven molecular motor in solution

J Wen, S Mai, L González - The Journal of Physical Chemistry A, 2023 - ACS Publications
Molecular motors, where light can be transformed into motion, are promising in the design of
nanomechanical devices. For applications, however, finding relationships between …

Excited state dynamics in unidirectional photochemical molecular motors

P Roy, AS Sardjan, WR Browne… - Journal of the …, 2024 - ACS Publications
Unidirectional photochemically driven molecular motors (PMMs) convert the energy of
absorbed light into continuous rotational motion. As such they are key components in the …

Control of Photoconversion Yield in Unidirectional Photomolecular Motors by Push–Pull Substituents

P Roy, AS Sardjan, W Danowski… - Journal of the …, 2023 - ACS Publications
Molecular motors based on the overcrowded alkene motif convert light energy into
unidirectional mechanical motion through an excited state isomerization reaction. The …

Thermodynamic quantum Fokker–Planck equations and their application to thermostatic Stirling engine

S Koyanagi, Y Tanimura - The Journal of Chemical Physics, 2024 - pubs.aip.org
We developed a computer code for the thermodynamic quantum Fokker–Planck equations
(T-QFPE), derived from a thermodynamic system–bath model. This model consists of an …

Collective bath coordinate map** of “hierarchy” in hierarchical equations of motion

T Ikeda, A Nakayama - The Journal of Chemical Physics, 2022 - pubs.aip.org
The theory of hierarchical equations of motion (HEOM) is one of the standard methods to
give exact evaluations of the dynamics as coupled to harmonic oscillator environments …

[HTML][HTML] Simulating conical intersection dynamics in the condensed phase with hybrid quantum master equations

AJ Schile, DT Limmer - The Journal of Chemical Physics, 2019 - pubs.aip.org
We present a framework for simulating relaxation dynamics through a conical intersection of
an open quantum system that combines methods to approximate the motion of degrees of …

Modeling and simulating the excited-state dynamics of a system with condensed phases: A machine learning approach

S Ueno, Y Tanimura - Journal of Chemical Theory and …, 2021 - ACS Publications
Simulating the irreversible quantum dynamics of exciton-and electron-transfer problems
poses a nontrivial challenge. Because the irreversibility of the system dynamics is a result of …

Substituent effects on first generation photochemical molecular motors probed by femtosecond stimulated Raman

P Roy, AS Sardjan, W Danowski, WR Browne… - The Journal of …, 2024 - pubs.aip.org
Unidirectional photochemical molecular motors can act as a power source for molecular
machines. The motors operate by successive excited state isomerization and ground state …