Reinhard J. Maurer

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Karsten ReuterDirector at Fritz-Haber-Institut der MPGVerified email at fhi-berlin.mpg.de
Alexandre TkatchenkoProfessor of Physics, University of Luxembourg; Visiting Professor, TU Berlin; APS Fellow; FRSCVerified email at uni.lu
Benedikt KleinUniversity of Warwick and Diamond Light SourceVerified email at warwick.ac.uk
Michael GasteggerMicrosoft Research AI4ScienceVerified email at microsoft.com
Julia WestermayrUniversität LeipzigVerified email at uni-leipzig.de
Bin JiangProfessorVerified email at ustc.edu.cn
David Andrew DuncanUniversity of NottinghamVerified email at nottingham.ac.uk
Kristof T. SchüttPfizer, Machine Learning ResearchVerified email at pfizer.com
John TullySterling Professor of Chemistry, Yale UniversityVerified email at yale.edu
Samuel J. HallHelmholtz Zentrum BerlinVerified email at helmholtz-berlin.de
Yaolong ZhangUniversity of New MexicoVerified email at unm.edu
Connor L. BoxUniversity of WarwickVerified email at warwick.ac.uk
Klaus-Robert MüllerGoogle DeepMind & TU Berlin & Korea University & Max Planck Institute for Informatics, GermanyVerified email at tu-berlin.de
Frank Stefan TautzDirector Quantum Nanoscience, Peter Grünberg Institut, Forschungszentrum JülichVerified email at fz-juelich.de
Katharina DillerTU München (Office for Research and Innovation)Verified email at tum.de
Shayantan ChaudhuriUniversity of NottinghamVerified email at nottingham.ac.uk
Victor BatistaJohn Gamble Kirkwood Professor of Chemistry, Yale UniversityVerified email at yale.edu
Wei LiuChangchun Institute of Applied Chemistry, Chinese Academy of SciencesVerified email at ciac.ac.cn
Oliver T. HofmannTU Graz, AustriaVerified email at tugraz.at
Scott HabershonProfessor, Department of Chemistry, University of Warwick, UKVerified email at warwick.ac.uk

Reinhard J. Maurer

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

Verified email at warwick.ac.uk - Homepage

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


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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	992	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	496	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	201	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	154	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	134	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	120	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	111	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	103	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	87	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	84	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	76	2011
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	63	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	63	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	61	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	61	2018
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	58	2019
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	57	2021

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