| 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 (12), 2020 | 817 | 2020 |
| Unifying machine learning and quantum chemistry with a deep neural network for molecular wavefunctions KT Schütt, M Gastegger, A Tkatchenko, KR Müller, RJ Maurer Nature communications 10 (1), 5024, 2019 | 427 | 2019 |
| Perspective on integrating machine learning into computational chemistry and materials science J Westermayr, M Gastegger, KT Schütt, RJ Maurer The Journal of Chemical Physics 154 (23), 2021 | 151 | 2021 |
| Adsorption structures and energetics of molecules on metal surfaces: Bridging experiment and theory RJ Maurer, VG Ruiz, J Camarillo-Cisneros, W Liu, N Ferri, K Reuter, ... Progress in Surface Science 91 (2), 72-100, 2016 | 150 | 2016 |
| Advances in density-functional calculations for materials modeling RJ Maurer, C Freysoldt, AM Reilly, JG Brandenburg, OT Hofmann, ... Annual Review of Materials Research 49 (1), 1-30, 2019 | 119 | 2019 |
| 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 | 117 | 2022 |
| Role of tensorial electronic friction in energy transfer at metal surfaces M Askerka, RJ Maurer, VS Batista, JC Tully Physical review letters 116 (21), 217601, 2016 | 110 | 2016 |
| Ab initio tensorial electronic friction for molecules on metal surfaces: Nonadiabatic vibrational relaxation RJ Maurer, M Askerka, VS Batista, JC Tully Physical Review B 94 (11), 115432, 2016 | 104 | 2016 |
| Photoswitching in nanoporous, crystalline solids: an experimental and theoretical study for azobenzene linkers incorporated in MOFs Z Wang, L Heinke, J Jelic, M Cakici, M Dommaschk, RJ Maurer, ... Physical Chemistry Chemical Physics 17 (22), 14582-14587, 2015 | 100 | 2015 |
| Tracking metal electrodeposition dynamics from nucleation and growth of a single atom to a crystalline nanoparticle HEM Hussein, RJ Maurer, H Amari, JJP Peters, L Meng, R Beanland, ... ACS nano 12 (7), 7388-7396, 2018 | 96 | 2018 |
| Many-body dispersion effects in the binding of adsorbates on metal surfaces RJ Maurer, VG Ruiz, A Tkatchenko The Journal of chemical physics 143 (10), 2015 | 82 | 2015 |
| Mode Specific Electronic Friction in Dissociative Chemisorption on Metal Surfaces: on Ag(111) RJ Maurer, B Jiang, H Guo, JC Tully Physical review letters 118 (25), 256001, 2017 | 77 | 2017 |
| Assessing computationally efficient isomerization dynamics: ΔSCF density-functional theory study of azobenzene molecular switching RJ Maurer, K Reuter The Journal of chemical physics 135 (22), 2011 | 68 | 2011 |
| Symmetry-adapted high dimensional neural network representation of electronic friction tensor of adsorbates on metals Y Zhang, RJ Maurer, B Jiang The Journal of Physical Chemistry C 124 (1), 186-195, 2019 | 61 | 2019 |
| Spin manipulation by creation of single-molecule radical cations S Karan, N Li, Y Zhang, Y He, IP Hong, H Song, JT Lü, Y Wang, L Peng, ... Physical review letters 116 (2), 027201, 2016 | 60 | 2016 |
| Molecular simulation of surface reorganization and wetting in crystalline cellulose I and II RJ Maurer, AF Sax, V Ribitsch Cellulose 20 (1), 25-42, 2013 | 60 | 2013 |
| A deep neural network for molecular wave functions in quasi-atomic minimal basis representation M Gastegger, A McSloy, M Luya, KT Schütt, RJ Maurer The Journal of Chemical Physics 153 (4), 2020 | 55 | 2020 |
| Structure and stability of molecular crystals with many-body dispersion-inclusive density functional tight binding M Mortazavi, JG Brandenburg, RJ Maurer, A Tkatchenko The journal of physical chemistry letters 9 (2), 399-405, 2018 | 54 | 2018 |
| Bistability loss as key feature in azobenzene (non-) switching on metal surfaces RJ Maurer, K Reuter arXiv preprint arXiv:1210.1347, 2012 | 51 | 2012 |
| Physically inspired deep learning of molecular excitations and photoemission spectra J Westermayr, RJ Maurer Chemical Science 12 (32), 10755-10764, 2021 | 49 | 2021 |
Karsten ReuterDirector at Fritz-Haber-Institut der MPG在 fhi-berlin.mpg.de 的电子邮件经过验证
