| DFTB+, a software package for efficient approximate density functional theory based atomistic simulations B Hourahine, B Aradi, V Blum, F Bonafe, A Buccheri, C Camacho, ... The Journal of Chemical Physics 152, 124101, 2020 | 959 | 2020 |
| Recent developments in the PʏSCF program package Q Sun, X Zhang, S Banerjee, P Bao, M Barbry, NS Blunt, NA Bogdanov, ... The Journal of Chemical Physics 153, 024109, 2020 | 871 | 2020 |
| Deep-neural-network solution of the electronic Schrödinger equation J Hermann, Z Schätzle, F Noé Nature Chemistry 12, 891–897, 2020 | 593 | 2020 |
| First-principles models for van der Waals interactions in molecules and materials: Concepts, theory, and applications J Hermann, RA DiStasio Jr, A Tkatchenko Chemical Reviews 117, 4714–4758, 2017 | 590 | 2017 |
| Roadmap on machine learning in electronic structure HJ Kulik, T Hammerschmidt, J Schmidt, S Botti, MAL Marques, M Boley, ... Electronic Structure 4 (2), 023004, 2022 | 149 | 2022 |
| Density functional model for van der Waals interactions: Unifying many-body atomic approaches with nonlocal functionals J Hermann, A Tkatchenko Physical Review Letters 124 (14), 146401, 2020 | 113 | 2020 |
| Nanoscale π–π stacked molecules are bound by collective charge fluctuations J Hermann, D Alfe, A Tkatchenko Nature Communications 8, 14052, 2017 | 97 | 2017 |
| Ab initio quantum chemistry with neural-network wavefunctions J Hermann, J Spencer, K Choo, A Mezzacapo, WMC Foulkes, D Pfau, ... Nature Reviews Chemistry 7, 692–709, 2023 | 96 | 2023 |
| Electronic excited states in deep variational Monte Carlo MT Entwistle, Z Schätzle, PA Erdman, J Hermann, F Noé Nature Communications 14 (1), 274, 2023 | 46 | 2023 |
| 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 | 40 | 2021 |
| Electronic exchange and correlation in van der Waals systems: Balancing semilocal and nonlocal energy contributions J Hermann, A Tkatchenko Journal of Chemical Theory and Computation 14, 1361-1369, 2018 | 37 | 2018 |
| Theoretical investigation of the Friedländer reaction catalysed by CuBTC: Concerted effect of the adjacent Cu²⁺ sites M Položij, E Pérez-Mayoral, J Čejka, J Hermann, P Nachtigall Catalysis Today 204, 101–107, 2013 | 36 | 2013 |
| Coulomb interactions between dipolar quantum fluctuations in van der Waals bound molecules and materials M Stöhr, M Sadhukhan, YS Al-Hamdani, J Hermann, A Tkatchenko Nature Communications 12, 2021 | 35 | 2021 |
| Unifying microscopic and continuum treatments of van der Waals and Casimir interactions PS Venkataram, J Hermann, A Tkatchenko, AW Rodriguez Physical Review Letters 118, 266802, 2017 | 31 | 2017 |
| Theoretical investigation of layered zeolite frameworks: Surface properties of 2D zeolites J Hermann, M Trachta, P Nachtigall, O Bludský Catalysis Today 227, 2–8, 2014 | 26 | 2014 |
| Convergence to the fixed-node limit in deep variational Monte Carlo Z Schätzle, J Hermann, F Noé The Journal of Chemical Physics 154 (12), 124108, 2021 | 24 | 2021 |
| Anisotropic Interlayer Force Field for Transition Metal Dichalcogenides: The Case of Molybdenum Disulfide W Ouyang, R Sofer, X Gao, J Hermann, A Tkatchenko, L Kronik, M Urbakh, ... Journal of Chemical Theory and Computation 17 (11), 7237-7245, 2021 | 20 | 2021 |
| DeepQMC: An open-source software suite for variational optimization of deep-learning molecular wave functions Z Schätzle, PB Szabó, M Mezera, J Hermann, F Noé The Journal of Chemical Physics 159 (9), 2023 | 19 | 2023 |
| A novel correction scheme for DFT: A combined vdW-DF/CCSD(T) approach J Hermann, O Bludský The Journal of Chemical Physics 139, 034115, 2013 | 19 | 2013 |
| Communication: Many-body stabilization of non-covalent interactions: Structure, stability, and mechanics of Ag₃Co(CN)₆ framework X Liu, J Hermann, A Tkatchenko The Journal of Chemical Physics 145 (24), 241101, 2016 | 18 | 2016 |
Alexandre TkatchenkoProfessor of Physics, University of Luxembourg; Visiting Professor, TU Berlin; APS Fellow; FRSCVerified email at uni.lu