Reinhard J. Maurer

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Karsten ReuterDirector at Fritz-Haber-Institut der MPGAdresse e-mail validée de fhi-berlin.mpg.de
Alexandre TkatchenkoProfessor of Physics, University of Luxembourg; Visiting Professor, TU Berlin; APS Fellow; FRSCAdresse e-mail validée de uni.lu
Benedikt KleinUniversity of Warwick and Diamond Light SourceAdresse e-mail validée de warwick.ac.uk
Michael GasteggerMicrosoft Research AI4ScienceAdresse e-mail validée de microsoft.com
Julia WestermayrUniversität LeipzigAdresse e-mail validée de uni-leipzig.de
David Andrew DuncanDiamond Light SourceAdresse e-mail validée de diamond.ac.uk
Kristof T. SchüttPfizer, Machine Learning ResearchAdresse e-mail validée de pfizer.com
Bin JiangProfessorAdresse e-mail validée de ustc.edu.cn
John TullySterling Professor of Chemistry, Yale UniversityAdresse e-mail validée de yale.edu
Samuel J. HallHelmholtz Zentrum BerlinAdresse e-mail validée de helmholtz-berlin.de
Yaolong ZhangUniversity of New MexicoAdresse e-mail validée de unm.edu
Connor L. BoxUniversity of WarwickAdresse e-mail validée de warwick.ac.uk
Klaus-Robert MüllerGoogle DeepMind & TU Berlin & Korea University & Max Planck Institute for Informatics, GermanyAdresse e-mail validée de tu-berlin.de
Frank Stefan TautzDirector Quantum Nanoscience, Peter Grünberg Institut, Forschungszentrum JülichAdresse e-mail validée de fz-juelich.de
Katharina DillerTU München (Office for Research and Innovation)Adresse e-mail validée de tum.de
Victor BatistaJohn Gamble Kirkwood Professor of Chemistry, Yale UniversityAdresse e-mail validée de yale.edu
Shayantan ChaudhuriUniversity of NottinghamAdresse e-mail validée de nottingham.ac.uk
Wei LiuChangchun Institute of Applied Chemistry, Chinese Academy of SciencesAdresse e-mail validée de ciac.ac.cn
Oliver T. HofmannTU Graz, AustriaAdresse e-mail validée de tugraz.at
Mikhail AskerkaYale UniversityAdresse e-mail validée de aya.yale.edu

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Reinhard J. Maurer

Professor, Department of Chemistry & Department of Physics, University of Warwick

Adresse e-mail validée de warwick.ac.uk - Page d'accueil

Surface Photochemistry Density Functional Theory Dynamics at Surfaces hybrid interfaces Machine Learning


Titre Trier par citations Trier par année Trier par titre	Citée par Citée par	Année
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	959	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	489	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	189	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	157	2016
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
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	131	2019
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	118	2016
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	110	2018
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	110	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	102	2015
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	85	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	82	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	75	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	68	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	64	2016
Physically inspired deep learning of molecular excitations and photoemission spectra J Westermayr, RJ Maurer Chemical Science 12 (32), 10755-10764, 2021	61	2021
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	61	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	60	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	59	2018
First-principles calculations of hybrid inorganic–organic interfaces: from state-of-the-art to best practice OT Hofmann, E Zojer, L Hörmann, A Jeindl, RJ Maurer Physical Chemistry Chemical Physics 23 (14), 8132-8180, 2021	55	2021

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