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Guido Falk von Rudorff
Guido Falk von Rudorff
Department of Chemistry, University Kassel
Bestätigte E-Mail-Adresse bei uni-kassel.de - Startseite
Titel
Zitiert von
Zitiert von
Jahr
SELFIES and the future of molecular string representations
M Krenn, Q Ai, S Barthel, N Carson, A Frei, NC Frey, P Friederich, ...
Patterns 3 (10), 2022
1352022
Machine learning based energy-free structure predictions of molecules, transition states, and solids
D Lemm, GF Von Rudorff, OA Von Lilienfeld
Nature Communications 12 (1), 4468, 2021
922021
The central role of density functional theory in the AI age
B Huang, GF von Rudorff, OA von Lilienfeld
Science 381 (6654), 170-175, 2023
862023
Dynamic stabilization of metal oxide–water interfaces
ME McBriarty, GF von Rudorff, JE Stubbs, PJ Eng, J Blumberger, ...
Journal of the American Chemical Society 139 (7), 2581-2584, 2017
712017
Thousands of reactants and transition states for competing E2 and S2 reactions
GF von Rudorff, SN Heinen, M Bragato, OA von Lilienfeld
Machine Learning: Science and Technology 1 (4), 045026, 2020
602020
Toward the design of chemical reactions: Machine learning barriers of competing mechanisms in reactant space
S Heinen, GF von Rudorff, OA von Lilienfeld
The Journal of Chemical Physics 155 (6), 2021
572021
Fast interconversion of hydrogen bonding at the hematite (001)–liquid water interface
GF von Rudorff, R Jakobsen, KM Rosso, J Blumberger
The Journal of Physical Chemistry Letters 7 (7), 1155-1160, 2016
492016
Machine learning the computational cost of quantum chemistry
S Heinen, M Schwilk, GF von Rudorff, OA von Lilienfeld
Machine Learning: Science and Technology 1 (2), 025002, 2020
462020
Cysteine linkages accelerate electron flow through tetra-heme protein STC
X Jiang, Z Futera, ME Ali, F Gajdos, GF von Rudorff, A Carof, M Breuer, ...
Journal of the American Chemical Society 139 (48), 17237-17240, 2017
462017
Data enhanced Hammett-equation: reaction barriers in chemical space
M Bragato, GF von Rudorff, OA von Lilienfeld
Chemical science 11 (43), 11859-11868, 2020
442020
Alchemical perturbation density functional theory
GF von Rudorff, OA von Lilienfeld
Physical Review Research, 023220, 2020
382020
Acidity constants of the hematite–liquid water interface from ab initio molecular dynamics
OR Gittus, GF Von Rudorff, KM Rosso, J Blumberger
The journal of physical chemistry letters 9 (18), 5574-5582, 2018
372018
Hematite (001)-liquid water interface from hybrid density functional-based molecular dynamics
GF von Rudorff, R Jakobsen, KM Rosso, J Blumberger
Journal of Physics. Condensed Matter: an Institute of Physics journal 28 (39 …, 2016
302016
Atoms in molecules from alchemical perturbation density functional theory
GF von Rudorff, OA von Lilienfeld
The Journal of Physical Chemistry B 123 (47), 10073-10082, 2019
292019
Rapid and accurate molecular deprotonation energies from quantum alchemy
GF von Rudorff, OA von Lilienfeld
Physical Chemistry Chemical Physics 22 (19), 10519-10525, 2020
252020
Effects of perturbation order and basis set on alchemical predictions
G Domenichini, GF von Rudorff, OA von Lilienfeld
The Journal of chemical physics 153 (14), 2020
172020
Transition state search and geometry relaxation throughout chemical compound space with quantum machine learning
S Heinen, GF von Rudorff, OA von Lilienfeld
The Journal of Chemical Physics 157 (22), 2022
152022
Simplifying inverse materials design problems for fixed lattices with alchemical chirality
GF von Rudorff, OA von Lilienfeld
Science Advances 7 (21), eabf1173, 2021
152021
Perfluoroalkane force field for lipid membrane environments
GF von Rudorff, T Watermann, D Sebastiani
The Journal of Physical Chemistry B 118 (43), 12531-12540, 2014
142014
Foraging on the potential energy surface: A swarm intelligence-based optimizer for molecular geometry
C Wehmeyer, G Falk von Rudorff, S Wolf, G Kabbe, D Schärf, TD Kühne, ...
The Journal of Chemical Physics 137 (19), 2012
142012
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