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Judith B. Rommel
Judith B. Rommel
Department of Chemistry, University of Cambridge
Bestätigte E-Mail-Adresse bei cam.ac.uk
Titel
Zitiert von
Zitiert von
Jahr
Locating instantons in many degrees of freedom
JB Rommel, TPM Goumans, J Kästner
Journal of Chemical Theory and Computation 7 (3), 690-698, 2011
1262011
Adaptive integration grids in instanton theory improve the numerical accuracy at low temperature
JB Rommel, J Kästner
The Journal of chemical physics 134 (18), 2011
772011
Role of tunneling in the enzyme glutamate mutase
JB Rommel, Y Liu, HJ Werner, J Kästner
The Journal of Physical Chemistry B 116 (46), 13682-13689, 2012
662012
Quantum tunneling rates of gas-phase reactions from on-the-fly instanton calculations
AN Beyer, JO Richardson, PJ Knowles, J Rommel, SC Althorpe
The Journal of Physical Chemistry Letters 7 (21), 4374-4379, 2016
582016
Shallow-tunnelling correction factor for use with Wigner–Eyring transition-state theory
Y Zhang, JB Rommel, MT Cvitaš, SC Althorpe
Physical Chemistry Chemical Physics 16 (44), 24292-24300, 2014
482014
Kinetic isotope effects calculated with the instanton method
J Meisner, JB Rommel, J Kästner
Journal of Computational Chemistry 32 (16), 3456-3463, 2011
432011
The fragmentation–recombination mechanism of the enzyme glutamate mutase studied by QM/MM simulations
JB Rommel, J Kästner
Journal of the American Chemical Society 133 (26), 10195-10203, 2011
412011
Reaction mechanism of the bicopper enzyme peptidylglycine α-hydroxylating monooxygenase
E Abad, JB Rommel, J Kaestner
Journal of Biological Chemistry 289 (20), 13726-13738, 2014
382014
From prescriptive to predictive: An interdisciplinary perspective on the future of computational chemistry
JB Rommel
arXiv preprint arXiv:2103.02933, 2021
52021
Kinetics of molecular diffusion and self-assembly: glycine on Cu {110}
JB Rommel, DJ Wales
The Journal of Physical Chemistry C 122 (1), 782-797, 2018
42018
Improvements to the instanton method: tunneling rates in the enzyme glutamate mutase
JB Rommel
22012
Quantum Mechanical Tunneling of Atoms in Water, Biochemistry and Astrochemistry
TPMF Goumans, S Álvarez-Barcia, JB Rommel, J Kästner
XVIIth International Workshop on Quantum Atomic and Molecular Tunneling in …, 2015
2015
Warwick Centre for Predictive Modelling
J Rommel
Density Embedding Methods: Quality Control and Efficiency for Large Metal Clusters
JB Rommel
Vorlesung: Numerische Methoden
J Kästner, J Rommel
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