Guido Falk von Rudorff
Guido Falk von Rudorff
Department of Physics, University of Vienna
Підтверджена електронна адреса в univie.ac.at - Домашня сторінка
Назва
Посилання
Посилання
Рік
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
472017
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
322016
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
242017
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
212016
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
202018
Rapid and accurate molecular deprotonation energies from quantum alchemy
GF von Rudorff, OA von Lilienfeld
Physical Chemistry Chemical Physics 22 (19), 10519-10525, 2020
162020
Alchemical perturbation density functional theory
GF von Rudorff, OA von Lilienfeld
Physical Review Research, 023220, 2020
162020
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
152019
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
132020
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
122020
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
122014
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), 194110, 2012
122012
Improving the performance of hybrid functional-based molecular dynamics simulation through screening of Hartree–Fock exchange forces
GF von Rudorff, R Jakobsen, KM Rosso, J Blumberger
Journal of chemical theory and computation 13 (5), 2178-2184, 2017
92017
Data enhanced Hammett-equation: reaction barriers in chemical space
M Bragato, GF von Rudorff, OA von Lilienfeld
Chemical science 11 (43), 11859-11868, 2020
82020
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), 064105, 2021
52021
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), 1-10, 2021
52021
Conformational space of a polyphilic molecule with a fluorophilic side chain integrated in a DPPC bilayer
GF von Rudorff, T Watermann, XY Guo, D Sebastiani
Journal of computational chemistry 38 (9), 576-583, 2017
42017
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), 144118, 2020
32020
Elucidating an Atmospheric Brown Carbon Species—Toward Supplanting Chemical Intuition with Exhaustive Enumeration and Machine Learning
E Tapavicza, GF von Rudorff, DO De Haan, M Contin, C George, M Riva, ...
Environmental Science & Technology, 2021
2*2021
Simplifying inverse materials design problems for fixed lattices with alchemical chirality
GF von Rudorff, OA von Lilienfeld
Science Advances 7 (21), eabf1173, 2021
22021
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