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Reinhard J. Maurer
Reinhard J. Maurer
Professor, Department of Chemistry & Department of Physics, University of Warwick
Geverifieerd e-mailadres voor warwick.ac.uk - Homepage
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DFTB+, a software package for efficient approximate density functional theory based atomistic simulations
B Hourahine, B Aradi, V Blum, F Bonafé, A Buccheri, C Camacho, ...
The Journal of chemical physics 152 (12), 2020
8042020
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
4202019
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
1502016
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
1452021
Advances in density-functional calculations for materials modeling
RJ Maurer, C Freysoldt, AM Reilly, JG Brandenburg, OT Hofmann, ...
Annual Review of Materials Research 49, 1-30, 2019
1152019
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
1112016
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
1102022
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
1002015
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
992016
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
952018
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
802015
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
762017
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
662011
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
612013
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
602016
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
562020
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
532018
Bistability loss as key feature in azobenzene (non-) switching on metal surfaces
RJ Maurer, K Reuter
arXiv preprint arXiv:1210.1347, 2012
512012
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
502019
Physically inspired deep learning of molecular excitations and photoemission spectra
J Westermayr, RJ Maurer
Chemical Science 12 (32), 10755-10764, 2021
482021
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Artikelen 1–20