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Guido Falk von Rudorff
Guido Falk von Rudorff
Department of Chemistry, University Kassel
Verifierad e-postadress på uni-kassel.de - Startsida
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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
1512022
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
1052023
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
952021
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
722017
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
632020
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
602021
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
552016
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
472017
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
Data enhanced Hammett-equation: reaction barriers in chemical space
M Bragato, GF von Rudorff, OA von Lilienfeld
Chemical science 11 (43), 11859-11868, 2020
462020
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
412018
Alchemical perturbation density functional theory
GF von Rudorff, OA von Lilienfeld
Physical Review Research, 023220, 2020
402020
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
322016
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
272020
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
182020
Simplifying inverse materials design problems for fixed lattices with alchemical chirality
GF von Rudorff, OA von Lilienfeld
Science Advances 7 (21), eabf1173, 2021
172021
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
Arbitrarily accurate quantum alchemy
GF von Rudorff
The Journal of Chemical Physics 155 (22), 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
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Artiklar 1–20