Johannes P. Dürholt
Johannes P. Dürholt
Evonik Operations GmbH
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Structural complexity in metal–organic frameworks: Simultaneous modification of open metal sites and hierarchical porosity by systematic doping with defective linkers
Z Fang, JP Dürholt, M Kauer, W Zhang, C Lochenie, B Jee, B Albada, ...
Journal of the American Chemical Society 136 (27), 9627-9636, 2014
Pentlandite rocks as sustainable and stable efficient electrocatalysts for hydrogen generation
B Konkena, K Junge Puring, I Sinev, S Piontek, O Khavryuchenko, ...
Nature communications 7 (1), 12269, 2016
Ab initio derived force fields for zeolitic imidazolate frameworks: MOF-FF for ZIFs
JP Dürholt, G Fraux, FX Coudert, R Schmid
Journal of Chemical Theory and Computation 15 (4), 2420-2432, 2019
Multiscale modeling of the HKUST-1/poly (vinyl alcohol) interface: from an atomistic to a coarse graining approach
R Semino, JP Dürholt, R Schmid, G Maurin
The Journal of Physical Chemistry C 121 (39), 21491-21496, 2017
Assessing negative thermal expansion in mesoporous metal–organic frameworks by molecular simulation
JD Evans, JP Dürholt, S Kaskel, R Schmid
Journal of materials chemistry A 7 (41), 24019-24026, 2019
Coarse graining of force fields for metal–organic frameworks
JP Dürholt, R Galvelis, R Schmid
Dalton Transactions 45 (10), 4370-4379, 2016
Tuning the electric field response of MOFs by rotatable dipolar linkers
JP Dürholt, BF Jahromi, R Schmid
ACS Central Science 5 (8), 1440-1448, 2019
Evaluating computational shortcuts in supercell-based phonon calculations of molecular crystals: the instructive case of naphthalene
T Kamencek, S Wieser, H Kojima, N Bedoya-Martínez, JP Dürholt, ...
Journal of Chemical Theory and Computation 16 (4), 2716-2735, 2020
GAUCHE: A Library for Gaussian Processes in Chemistry
RR Griffiths, L Klarner, HB Moss, A Ravuri, S Truong, B Rankovic, Y Du, ...
arXiv preprint arXiv:2212.04450, 2022
The Impact of Mesopores on the Mechanical Stability of HKUST‐1: A Multiscale Investigation
JP Dürholt, J Keupp, R Schmid
European Journal of Inorganic Chemistry 2016 (27), 4517-4523, 2016
Computational structure prediction of (4, 4)-connected copper paddle-wheel-based MOFs: influence of ligand functionalization on the topological preference
S Impeng, R Cedeno, JP Dürholt, R Schmid, S Bureekaew
Crystal Growth & Design 18 (5), 2699-2706, 2018
Identifying the bottleneck for heat transport in metal–organic frameworks
S Wieser, T Kamencek, JP Dürholt, R Schmid, N Bedoya‐Martínez, ...
Advanced Theory and Simulations 4 (1), 2000211, 2021
Influence of flexible side-chains on the breathing phase transition of pillared layer MOFs: a force field investigation
J Keupp, JP Dürholt, R Schmid
Faraday Discussions 225, 324-340, 2021
Learning a reactive potential for silica-water through uncertainty attribution
S Roy, JP Dürholt, TS Asche, F Zipoli, R Gómez-Bombarelli
arXiv preprint arXiv:2307.01705, 2023
Ab initio molecular dynamics simulations of the ferroelectric-paraelectric phase transition in sodium nitrite
JP Dürholt, R Schmid
Physical Review Materials 3 (9), 094408, 2019
Boundary Exploration for Bayesian Optimization With Unknown Physical Constraints
Y Tian, A Zuniga, X Zhang, JP Dürholt, P Das, J Chen, W Matusik, ...
arXiv preprint arXiv:2402.07692, 2024
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