| PSI4 1.4: Open-source software for high-throughput quantum chemistry DGA Smith, LA Burns, AC Simmonett, RM Parrish, MC Schieber, ... The Journal of chemical physics 152 (18), 2020 | 766 | 2020 |
| Materials genes of heterogeneous catalysis from clean experiments and artificial intelligence L Foppa, LM Ghiringhelli, F Girgsdies, M Hashagen, P Kube, M Hävecker, ... MRS bulletin, 1-11, 2021 | 58 | 2021 |
| Towards experimental handbooks in catalysis A Trunschke, G Bellini, M Boniface, SJ Carey, J Dong, E Erdem, L Foppa, ... Topics in Catalysis 63, 1683-1699, 2020 | 55 | 2020 |
| Unveiling the sulfur–sulfur bridge: Accurate structural and energetic characterization of a homochalcogen intermolecular bond DA Obenchain, L Spada, S Alessandrini, S Rampino, S Herbers, ... Angewandte Chemie International Edition 57 (48), 15822-15826, 2018 | 55 | 2018 |
| Quantum chemistry common driver and databases (QCDB) and quantum chemistry engine (QCEngine): Automation and interoperability among computational chemistry programs DGA Smith, AT Lolinco, ZL Glick, J Lee, A Alenaizan, TA Barnes, ... The Journal of chemical physics 155 (20), 2021 | 37 | 2021 |
| It’sa gas: Oxidative dehydrogenation of propane over boron nitride catalysts P Kraus, RP Lindstedt The Journal of Physical Chemistry C 125 (10), 5623-5634, 2021 | 37 | 2021 |
| Extrapolating DFT toward the complete basis set limit: lessons from the PBE family of functionals P Kraus Journal of Chemical Theory and Computation 17 (9), 5651-5660, 2021 | 25 | 2021 |
| Microkinetic mechanisms for partial oxidation of methane over platinum and rhodium P Kraus, RP Lindstedt The Journal of Physical Chemistry C 121 (17), 9442-9453, 2017 | 25 | 2017 |
| Density functional theory for microwave spectroscopy of noncovalent complexes: a benchmark study P Kraus, I Frank The Journal of Physical Chemistry A 122 (21), 4894-4901, 2018 | 23 | 2018 |
| Basis set extrapolations for density functional theory P Kraus Journal of Chemical Theory and Computation 16 (9), 5712-5722, 2020 | 21 | 2020 |
| Benchmark-quality semiexperimental structural parameters of van der Waals complexes P Kraus, DA Obenchain, I Frank The Journal of Physical Chemistry A 122 (4), 1077-1087, 2018 | 20 | 2018 |
| Accurate equilibrium structures of methyl methacrylate and methacrylic acid by microwave spectroscopy and dispersion corrected calculations S Herbers, P Kraus, JU Grabow The Journal of Chemical Physics 150 (14), 2019 | 18 | 2019 |
| On the dynamics of H2 adsorption on the Pt(111) surface P Kraus, I Frank International Journal of Quantum Chemistry 117 (17), e25407, 2017 | 17 | 2017 |
| Enhancing C≥ 2 product selectivity in electrochemical CO 2 reduction by controlling the microstructure of gas diffusion electrodes F Bernasconi, A Senocrate, P Kraus, C Battaglia EES catalysis 1 (6), 1009-1016, 2023 | 10 | 2023 |
| Towards automation of operando experiments: A case study in contactless conductivity measurements P Kraus, EH Wolf, C Prinz, G Bellini, A Trunschke, R Schlögl Digital Discovery 1 (3), 241-254, 2022 | 10 | 2022 |
| Reaction class-based frameworks for heterogeneous catalytic systems P Kraus, RP Lindstedt Proceedings of the Combustion Institute 36 (3), 4329-4338, 2017 | 10 | 2017 |
| Validating additive correction schemes against gradient‐based extrapolations P Kraus, I Frank International Journal of Quantum Chemistry 119 (16), e25953, 2019 | 8 | 2019 |
| Reliable long-term performance assessment of commercial photovoltaic modules tested under field conditions over 5 years P Kraus, C Massué, S Heumann, R Schlögl Journal of Renewable and Sustainable Energy 11 (6), 2019 | 7 | 2019 |
| Molecular dynamics simulations of liquid–liquid interfaces in an electric field: The water–1, 2-dichloroethane interface P Raiteri, P Kraus, JD Gale The Journal of Chemical Physics 153 (16), 2020 | 6 | 2020 |
| Blurring out hydrogen: The dynamical structure of teflic acid S Herbers, DA Obenchain, P Kraus, D Wachsmuth, JU Grabow The Journal of Chemical Physics 148 (19), 2018 | 5 | 2018 |
Daniel ObenchainDeutsches Elektronen-SynchrotronEmail verificata su desy.de