Taking Ockham's razor to enzyme dynamics and catalysis
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 …
Potential‐Energy Surfaces, the Born–Oppenheimer Approximations, and the Franck–Condon Principle: Back to the Roots
H Mustroph - ChemPhysChem, 2016 - Wiley Online Library
The concept of a potential‐energy surface (PES) is central to our understanding of
spectroscopy, photochemistry, and chemical kinetics. However, the terminology used in …
spectroscopy, photochemistry, and chemical kinetics. However, the terminology used in …
Science case for the new high-intensity muon beams HIMB at PSI
M Aiba, A Amato, A Antognini, S Ban, N Berger… - arXiv preprint arXiv …, 2021 - arxiv.org
In April 2021, scientists active in muon physics met to discuss and work out the physics case
for the new High-Intensity Muon Beams (HIMB) project at PSI that could deliver of order …
for the new High-Intensity Muon Beams (HIMB) project at PSI that could deliver of order …
Chemical reaction rates from ring polymer molecular dynamics: zero point energy conservation in Mu+ H2→ MuH+ H
RP de Tudela, FJ Aoiz… - The journal of …, 2012 - pubmed.ncbi.nlm.nih.gov
A fundamental issue in the field of reaction dynamics is the inclusion of the quantum
mechanical (QM) effects such as zero point energy (ZPE) and tunneling in molecular …
mechanical (QM) effects such as zero point energy (ZPE) and tunneling in molecular …
Interception of Excited Vibrational Quantum States by O2 in Atmospheric Association Reactions
DR Glowacki, J Lockhart, MA Blitz, SJ Klippenstein… - Science, 2012 - science.org
Bimolecular reactions in Earth's atmosphere are generally assumed to proceed between
reactants whose internal quantum states are fully thermally relaxed. Here, we highlight a …
reactants whose internal quantum states are fully thermally relaxed. Here, we highlight a …
Direct observation of forward-scattering oscillations in the H+HD→H2+D reaction
Accurate measurements of product state-resolved angular distributions are central to
fundamental studies of chemical reaction dynamics. Yet, fine quantum-mechanical …
fundamental studies of chemical reaction dynamics. Yet, fine quantum-mechanical …
Rate coefficients and kinetic isotope effects of the X+ CH4→ CH3+ HX (X= H, D, Mu) reactions from ring polymer molecular dynamics
The thermal rate coefficients and kinetic isotope effects have been calculated using ring
polymer molecular dynamics (RPMD) for the prototypical reactions between methane and …
polymer molecular dynamics (RPMD) for the prototypical reactions between methane and …
The any particle molecular orbital approach: A short review of the theory and applications
The any particle molecular orbital (APMO) approach extends regular electronic structure
methods to study atomic and molecular systems in which electrons and other particles are …
methods to study atomic and molecular systems in which electrons and other particles are …
LOWDIN: The any particle molecular orbital code
LOWDIN is a computational program that implements the Any Particle Molecular Orbital
(APMO) method. The current version of the code encompasses Hartree–Fock, second‐order …
(APMO) method. The current version of the code encompasses Hartree–Fock, second‐order …
Improved measurements of muonic helium ground-state hyperfine structure at a near-zero magnetic field
Muonic helium atom hyperfine structure (HFS) measurements are a sensitive tool to test the
three-body atomic system and bound-state quantum electrodynamics theory, and determine …
three-body atomic system and bound-state quantum electrodynamics theory, and determine …