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Taking Ockham's razor to enzyme dynamics and catalysis
DR Glowacki, JN Harvey, AJ Mulholland - Nature chemistry, 2012 - nature.com
The role of protein dynamics in enzyme catalysis is a matter of intense current debate.
Enzyme-catalysed reactions that involve significant quantum tunnelling can give rise to …
Enzyme-catalysed reactions that involve significant quantum tunnelling can give rise to …
Solvent effects on ultrafast photochemical pathways
RK Venkatraman, AJ Orr-Ewing - Accounts of Chemical Research, 2021 - ACS Publications
Conspectus Photochemical reactions are increasingly being used for chemical and
materials synthesis, for example, in photoredox catalysis, and generally involve …
materials synthesis, for example, in photoredox catalysis, and generally involve …
Direct Observation of All Open-Shell Intermediates in a Photocatalytic Cycle
JQ Qi, W Suo, J Liu, S Sun, L Jiao… - Journal of the American …, 2024 - ACS Publications
Molecular photocatalysis has shown tremendous success in sustainable energy and
chemical synthesis. However, visualizing the transient open-shell intermediates in …
chemical synthesis. However, visualizing the transient open-shell intermediates in …
Orbital-specific map** of the ligand exchange dynamics of Fe(CO)5 in solution
P Wernet, K Kunnus, I Josefsson, I Rajkovic… - Nature, 2015 - nature.com
Transition-metal complexes have long attracted interest for fundamental chemical reactivity
studies and possible use in solar energy conversion,. Electronic excitation, ligand loss from …
studies and possible use in solar energy conversion,. Electronic excitation, ligand loss from …
Ultrafast dynamics of CN radical reactions with chloroform solvent under vibrational strong coupling
AP Fidler, L Chen, AM McKillop… - The Journal of Chemical …, 2023 - pubs.aip.org
Polariton chemistry may provide a new means to control molecular reactivity, permitting
remote, reversible modification of reaction energetics, kinetics, and product yields. A …
remote, reversible modification of reaction energetics, kinetics, and product yields. A …
[HTML][HTML] Ab initio quantum direct dynamics simulations of ultrafast photochemistry with Multiconfigurational Ehrenfest approach
DV Makhov, C Symonds, S Fernandez-Alberti… - Chemical Physics, 2017 - Elsevier
Abstract The Multiconfigurational Ehrenfest (MCE) method is a quantum dynamics technique
which allows treatment of a large number of quantum nuclear degrees of freedom. This …
which allows treatment of a large number of quantum nuclear degrees of freedom. This …
Training neural nets to learn reactive potential energy surfaces using interactive quantum chemistry in virtual reality
S Amabilino, LA Bratholm, SJ Bennie… - The Journal of …, 2019 - ACS Publications
While the primary bottleneck to a number of computational workflows was not so long ago
limited by processing power, the rise of machine learning technologies has resulted in an …
limited by processing power, the rise of machine learning technologies has resulted in an …
Exploring the impact of vibrational cavity coupling strength on ultrafast CN + c-C6H12 reaction dynamics
L Chen, AP Fidler, AM McKillop, ML Weichman - Nanophotonics, 2024 - degruyter.com
Molecular polaritons, hybrid light-matter states resulting from strong cavity coupling of optical
transitions, may provide a new route to guide chemical reactions. However, demonstrations …
transitions, may provide a new route to guide chemical reactions. However, demonstrations …
Single solvent molecules can affect the dynamics of substitution reactions
Solvents have a profound influence on chemical reactions in solution and have long been
used to control their outcome. Such effects are generally considered to be governed by …
used to control their outcome. Such effects are generally considered to be governed by …
Energy disposition in reactive intermediates
BK Carpenter - Chemical Reviews, 2013 - ACS Publications
The existence or otherwise of shallow local minima on potential energy surfaces might have
little consequence for our understanding of reaction mechanisms were it not for the fact that …
little consequence for our understanding of reaction mechanisms were it not for the fact that …