| 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 | 275 | 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 | 182 | 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 | 71 | 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 | 46 | 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 | 41 | 2019 |
| Coarse graining of force fields for metal–organic frameworks JP Dürholt, R Galvelis, R Schmid Dalton Transactions 45 (10), 4370-4379, 2016 | 35 | 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 | 34 | 2019 |
| 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 | 33 | 2022 |
| 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 | 25 | 2020 |
| 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 | 21 | 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 | 19 | 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 | 16 | 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 | 13 | 2021 |
| Learning a reactive potential for silica-water through uncertainty attribution S Roy, JP Dürholt, TS Asche, F Zipoli, R Gómez-Bombarelli Nature Communications 15 (1), 6030, 2024 | 5 | 2024 |
| 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 | 1 | 2019 |
| BoFire: Bayesian Optimization Framework Intended for Real Experiments JP Dürholt, TS Asche, J Kleinekorte, G Mancino-Ball, B Schiller, S Sung, ... arXiv preprint arXiv:2408.05040, 2024 | | 2024 |
| 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 | | 2024 |
Prof. Dr. Rochus SchmidRuhr-University Bochum, Computational Materials Chemsitry group, Faculty of Chemistry andVerified email at rub.de
