Reinhard J Maurer, Mag. Dr. - Publications

Affiliations: 
2017- Department of Chemistry University of Warwick, Coventry, England, United Kingdom 
Area:
Gas surface dynamics, electronic structure theory, computational surface science, machine learning
Website:
Warwick.ac.uk/maurergroup

59 high-probability publications. We are testing a new system for linking publications to authors. You can help! If you notice any inaccuracies, please sign in and mark papers as correct or incorrect matches. If you identify any major omissions or other inaccuracies in the publication list, please let us know.

Year Citation  Score
2022 Westermayr J, Chaudhuri S, Jeindl A, Hofmann OT, Maurer RJ. Long-range dispersion-inclusive machine learning potentials for structure search and optimization of hybrid organic-inorganic interfaces. Digital Discovery. 1: 463-475. PMID 36091414 DOI: 10.1039/d2dd00016d  0.326
2022 Zhang Y, Box CL, Schäfer T, Kandratsenka A, Wodtke AM, Maurer RJ, Jiang B. Stereodynamics of adiabatic and non-adiabatic energy transfer in a molecule surface encounter. Physical Chemistry Chemical Physics : Pccp. PMID 35971747 DOI: 10.1039/d2cp03312g  0.39
2022 Mousley PJ, Rochford LA, Ryan PTP, Blowey P, Lawrence J, Duncan DA, Hussain H, Sohail B, Lee TL, Bell GR, Costantini G, Maurer RJ, Nicklin C, Woodruff DP. Direct Experimental Evidence for Substrate Adatom Incorporation into a Molecular Overlayer. The Journal of Physical Chemistry. C, Nanomaterials and Interfaces. 126: 7346-7355. PMID 35521631 DOI: 10.1021/acs.jpcc.2c01432  0.379
2022 Ryan P, Blowey PJ, Sohail BS, Rochford LA, Duncan DA, Lee TL, Starrs P, Costantini G, Maurer RJ, Woodruff DP. Thermodynamic Driving Forces for Substrate Atom Extraction by Adsorption of Strong Electron Acceptor Molecules. The Journal of Physical Chemistry. C, Nanomaterials and Interfaces. 126: 6082-6090. PMID 35432689 DOI: 10.1021/acs.jpcc.2c00711  0.386
2021 Kahk JM, Michelitsch GS, Maurer RJ, Reuter K, Lischner J. Core Electron Binding Energies in Solids from Periodic All-Electron Δ-Self-Consistent-Field Calculations. The Journal of Physical Chemistry Letters. 12: 9353-9359. PMID 34549969 DOI: 10.1021/acs.jpclett.1c02380  0.574
2021 Box CL, Zhang Y, Yin R, Jiang B, Maurer RJ. Determining the Effect of Hot Electron Dissipation on Molecular Scattering Experiments at Metal Surfaces. Jacs Au. 1: 164-173. PMID 34467282 DOI: 10.1021/jacsau.0c00066  0.417
2021 Douglas-Gallardo OA, Box CL, Maurer RJ. Plasmonic enhancement of molecular hydrogen dissociation on metallic magnesium nanoclusters. Nanoscale. PMID 34152348 DOI: 10.1039/d1nr02033a  0.337
2021 Klein BP, Ruppenthal L, Hall SJ, Sattler LE, Weber SM, Herritsch J, Jaegermann A, Maurer RJ, Hilt G, Gottfried M. Topology Effects in Molecular Organic Electronic Materials: Pyrene and Azupyrene. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. PMID 33768634 DOI: 10.1002/cphc.202100222  0.301
2021 Klein B, Hall S, Maurer R. The nuts and bolts of core-hole constrained Ab-Initio Simulation for K-shell X-ray photoemission and adsorption spectra. Journal of Physics. Condensed Matter : An Institute of Physics Journal. PMID 33482653 DOI: 10.1088/1361-648X/abdf00  0.309
2020 Gastegger M, McSloy A, Luya M, Schütt KT, Maurer RJ. A deep neural network for molecular wave functions in quasi-atomic minimal basis representation Journal of Chemical Physics. 153: 44123. PMID 32752663 DOI: 10.1063/5.0012911  0.38
2020 Blowey PJ, Sohail B, Rochford LA, Lafosse T, Duncan DA, Ryan PTP, Warr DA, Lee TL, Costantini G, Maurer RJ, Woodruff DP. Alkali Doping Leads to Charge-Transfer Salt Formation in a Two-Dimensional Metal-Organic Framework. Acs Nano. PMID 32392035 DOI: 10.1021/Acsnano.0C03133  0.44
2020 Hourahine B, Aradi B, Blum V, Bonafé F, Buccheri A, Camacho C, Cevallos C, Deshaye MY, Dumitrică T, Dominguez A, Ehlert S, Elstner M, van der Heide T, Hermann J, Irle S, ... ... Maurer RJ, et al. DFTB+, a software package for efficient approximate density functional theory based atomistic simulations. The Journal of Chemical Physics. 152: 124101. PMID 32241125 DOI: 10.1063/1.5143190  0.354
2020 Box CL, Zhang Y, Yin R, Jiang B, Maurer RJ. Determining the Effect of Hot Electron Dissipation on Molecular Scattering Experiments at Metal Surfaces Jacs Au. 1: 164-173. DOI: 10.1021/jacsau.0c00066  0.337
2020 Zhang Y, Maurer RJ, Jiang B. Symmetry-Adapted High Dimensional Neural Network Representation of Electronic Friction Tensor of Adsorbates on Metals Journal of Physical Chemistry C. 124: 186-195. DOI: 10.1021/Acs.Jpcc.9B09965  0.425
2020 Klein BP, Harman SE, Ruppenthal L, Ruehl GM, Hall SJ, Carey SJ, Herritsch J, Schmid M, Maurer RJ, Tonner R, Campbell CT, Gottfried JM. Enhanced Bonding of Pentagon–Heptagon Defects in Graphene to Metal Surfaces: Insights from the Adsorption of Azulene and Naphthalene to Pt(111) Chemistry of Materials. 32: 1041-1053. DOI: 10.1021/Acs.Chemmater.9B03744  0.372
2019 Althorpe SC, Alvertis AM, Barford W, Benson RL, Burghardt I, Giannini S, Habershon S, Hammes-Schiffer S, Hay S, Iyengar S, Kelly A, Komarova K, Lawrence J, Litman Y, Martens C, ... Maurer RJ, et al. Zero-point energy and tunnelling: general discussion. Faraday Discussions. PMID 31796942 DOI: 10.1039/C9Fd90075F  0.493
2019 Althorpe SC, Barford W, Blumberger J, Bungey C, Burghardt I, Datta A, Ghosh S, Giannini S, Grünbaum T, Habershon S, Hammes-Schiffer S, Hay S, Iyengar S, Jones G, Kelly A, ... ... Maurer RJ, et al. Emerging opportunities and future directions: general discussion. Faraday Discussions. PMID 31777883 DOI: 10.1039/C9Fd90077B  0.436
2019 Schütt KT, Gastegger M, Tkatchenko A, Müller KR, Maurer RJ. Unifying machine learning and quantum chemistry with a deep neural network for molecular wavefunctions. Nature Communications. 10: 5024. PMID 31729373 DOI: 10.1038/S41467-019-12875-2  0.332
2019 Aizpurua J, Baletto F, Baumberg J, Christopher P, Nijs B, Deshpande P, Diaz Fernandez Y, Fabris L, Freakley S, Gawinkowski S, Govorov A, Halas N, Hernandez R, Jankiewicz B, Khurgin J, ... ... Maurer RJ, et al. Theory of hot electrons: general discussion. Faraday Discussions. PMID 31095152 DOI: 10.1039/C9Fd90012H  0.357
2019 Aizpurua J, Ashfold M, Baletto F, Baumberg J, Christopher P, Cortés E, de Nijs B, Diaz Fernandez Y, Gargiulo J, Gawinkowski S, Halas N, Hamans R, Jankiewicz B, Khurgin J, Kumar PV, ... ... Maurer RJ, et al. Dynamics of hot electron generation in metallic nanostructures: general discussion. Faraday Discussions. PMID 31094389 DOI: 10.1039/C9Fd90011J  0.398
2019 Blowey PJ, Maurer RJ, Rochford LA, Duncan DA, Kang JH, Warr DA, Ramadan AJ, Lee TL, Thakur PK, Costantini G, Reuter K, Woodruff DP. The Structure of VOPc on Cu(111): Does V=O Point Up, or Down, or Both? The Journal of Physical Chemistry. C, Nanomaterials and Interfaces. 123: 8101-8111. PMID 30976375 DOI: 10.1021/Acs.Jpcc.8B07530  0.614
2019 Maurer RJ, Zhang Y, Guo H, Jiang B. Hot electron effects during reactive scattering of H from Ag(111): assessing the sensitivity to initial conditions, coupling magnitude, and electronic temperature. Faraday Discussions. PMID 30810552 DOI: 10.1039/C8Fd00140E  0.498
2019 Zhang Y, Maurer RJ, Guo H, Jiang B. Hot-electron effects during reactive scattering of H from Ag(111): the interplay between mode-specific electronic friction and the potential energy landscape. Chemical Science. 10: 1089-1097. PMID 30774906 DOI: 10.1039/C8Sc03955K  0.489
2019 Guttmann R, Hoja J, Lechner C, Maurer RJ, Sax AF. Adhesion, forces and the stability of interfaces. Beilstein Journal of Organic Chemistry. 15: 106-129. PMID 30680045 DOI: 10.3762/Bjoc.15.12  0.344
2019 Del Cueto M, Maurer R, Al Taleb A, Farias D, Martin F, Diaz C. Performance of van der Waals DFT approaches for helium diffraction on metal surfaces. Journal of Physics. Condensed Matter : An Institute of Physics Journal. PMID 30625425 DOI: 10.1088/1361-648X/Aafcfd  0.462
2019 Maurer RJ, Reuter K. Computational design of metal-supported molecular switches: transient ion formation during light- and electron-induced isomerisation of azobenzene. Journal of Physics. Condensed Matter : An Institute of Physics Journal. 31: 044003. PMID 30523934 DOI: 10.1088/1361-648X/Aaf0E1  0.663
2019 Klein BP, Heijden NJVD, Kachel SR, Franke M, Krug CK, Greulich KK, Ruppenthal L, Müller P, Rosenow P, Parhizkar S, Bocquet FC, Schmid M, Hieringer W, Maurer RJ, Tonner R, et al. Molecular Topology and the Surface Chemical Bond: Alternant Versus Nonalternant Aromatic Systems as Functional Structural Elements Physical Review X. 9. DOI: 10.1103/Physrevx.9.011030  0.557
2019 Klein BP, Morbec JM, Franke M, Greulich KK, Sachs M, Parhizkar S, Bocquet FC, Schmid M, Hall SJ, Maurer RJ, Meyer B, Tonner R, Kumpf C, Kratzer P, Gottfried JM. Molecule–Metal Bond of Alternant versus Nonalternant Aromatic Systems on Coinage Metal Surfaces: Naphthalene versus Azulene on Ag(111) and Cu(111) Journal of Physical Chemistry C. 123: 29219-29230. DOI: 10.1021/Acs.Jpcc.9B08824  0.49
2018 Hussein HEM, Maurer RJ, Amari H, Peters JJP, Meng L, Beanland R, Newton ME, Macpherson JV. Tracking Metal Electrodeposition Dynamics from Nucleation and Growth of a Single Atom to Crystalline Nanoparticle. Acs Nano. PMID 29969230 DOI: 10.1021/Acsnano.8B04089  0.354
2018 Mortazavi M, Brandenburg JG, Maurer RJ, Tkatchenko A. Structure and Stability of Molecular Crystals with Many-Body Dispersion-Inclusive Density Functional Tight Binding. The Journal of Physical Chemistry Letters. 9: 399-405. PMID 29298075 DOI: 10.1021/Acs.Jpclett.7B03234  0.345
2017 Ge A, Rudshteyn B, Zhu J, Maurer RJ, Batista VS, Lian T. Electron-Hole-Pair-Induced Vibrational Energy Relaxation of Rhenium Catalysts on Gold Surfaces. The Journal of Physical Chemistry Letters. PMID 29227669 DOI: 10.1021/Acs.Jpclett.7B02885  0.457
2017 Askerka M, Maurer RJ, Batista VS, Tully JC. Erratum: Role of Tensorial Electronic Friction in Energy Transfer at Metal Surfaces [Phys. Rev. Lett. 116, 217601 (2016)]. Physical Review Letters. 119: 069901. PMID 28949608 DOI: 10.1103/Physrevlett.119.069901  0.756
2017 Maurer RJ, Jiang B, Guo H, Tully JC. Mode Specific Electronic Friction in Dissociative Chemisorption on Metal Surfaces: H_{2} on Ag(111). Physical Review Letters. 118: 256001. PMID 28696728 DOI: 10.1103/Physrevlett.118.256001  0.637
2017 Diller K, Maurer RJ, Müller M, Reuter K. Interpretation of x-ray absorption spectroscopy in the presence of surface hybridization. The Journal of Chemical Physics. 146: 214701. PMID 28576083 DOI: 10.1063/1.4984072  0.636
2016 Krautgasser K, Panosetti C, Palagin D, Reuter K, Maurer RJ. Global structure search for molecules on surfaces: Efficient sampling with curvilinear coordinates. The Journal of Chemical Physics. 145: 084117. PMID 27586914 DOI: 10.1063/1.4961259  0.598
2016 Stöhr M, Michelitsch GS, Tully JC, Reuter K, Maurer RJ. Communication: Charge-population based dispersion interactions for molecules and materials. The Journal of Chemical Physics. 144: 151101. PMID 27389199 DOI: 10.1063/1.4947214  0.681
2016 Askerka M, Maurer RJ, Batista VS, Tully JC. Role of Tensorial Electronic Friction in Energy Transfer at Metal Surfaces. Physical Review Letters. 116: 217601. PMID 27284673 DOI: 10.1103/Physrevlett.116.217601  0.781
2016 Scheil K, Gopakumar TG, Bahrenburg J, Temps F, Maurer RJ, Reuter K, Berndt R. Switching of an Azobenzene-Tripod Molecule on Ag(111). The Journal of Physical Chemistry Letters. 7: 2080-4. PMID 27193044 DOI: 10.1021/Acs.Jpclett.6B01011  0.562
2016 Maurer RJ, Liu W, Poltavsky I, Stecher T, Oberhofer H, Reuter K, Tkatchenko A. Thermal and Electronic Fluctuations of Flexible Adsorbed Molecules: Azobenzene on Ag(111). Physical Review Letters. 116: 146101. PMID 27104719 DOI: 10.1103/Physrevlett.116.146101  0.647
2016 Lloyd JA, Papageorgiou AC, Fischer S, Oh SC, Saǧlam Ö, Diller K, Duncan DA, Allegretti F, Klappenberger F, Stöhr M, Maurer RJ, Reuter K, Reichert J, Barth JV. Dynamics of Spatially Confined Bisphenol A Trimers in a Unimolecular Network on Ag(111). Nano Letters. PMID 26849384 DOI: 10.1021/Acs.Nanolett.5B05026  0.551
2016 Karan S, Li N, Zhang Y, He Y, Hong IP, Song H, Lü JT, Wang Y, Peng L, Wu K, Michelitsch GS, Maurer RJ, Diller K, Reuter K, Weismann A, et al. Spin Manipulation by Creation of Single-Molecule Radical Cations. Physical Review Letters. 116: 027201. PMID 26824562 DOI: 10.1103/Physrevlett.116.027201  0.553
2016 Müller M, Diller K, Maurer RJ, Reuter K. Interfacial charge rearrangement and intermolecular interactions: Density-functional theory study of free-base porphine adsorbed on Ag(111) and Cu(111). The Journal of Chemical Physics. 144: 024701. PMID 26772581 DOI: 10.1063/1.4938259  0.593
2016 Maurer RJ, Askerka M, Batista VS, Tully JC. Ab initiotensorial electronic friction for molecules on metal surfaces: Nonadiabatic vibrational relaxation Physical Review B. 94. DOI: 10.1103/Physrevb.94.115432  0.782
2016 Müller M, Diller K, Maurer RJ, Reuter K. Interfacial charge rearrangement and intermolecular interactions: Density-functional theory study of free-base porphine adsorbed on Ag(111) and Cu(111) Journal of Chemical Physics. 144. DOI: 10.1063/1.4938259  0.502
2016 Maurer RJ, Ruiz VG, Camarillo-Cisneros J, Liu W, Ferri N, Reuter K, Tkatchenko A. Adsorption structures and energetics of molecules on metal surfaces: Bridging experiment and theory Progress in Surface Science. 91: 72-100. DOI: 10.1016/J.Progsurf.2016.05.001  0.661
2015 Panosetti C, Krautgasser K, Palagin D, Reuter K, Maurer RJ. Global materials structure search with chemically-motivated coordinates. Nano Letters. PMID 26444084 DOI: 10.1021/Acs.Nanolett.5B03388  0.532
2015 Maurer RJ, Ruiz VG, Tkatchenko A. Many-body dispersion effects in the binding of adsorbates on metal surfaces. The Journal of Chemical Physics. 143: 102808. PMID 26374001 DOI: 10.1063/1.4922688  0.514
2015 Willenbockel M, Maurer RJ, Bronner C, Schulze M, Stadtmüller B, Soubatch S, Tegeder P, Reuter K, Stefan Tautz F. Coverage-driven dissociation of azobenzene on Cu(111): a route towards defined surface functionalization. Chemical Communications (Cambridge, England). 51: 15324-7. PMID 26340405 DOI: 10.1039/C5Cc05003K  0.612
2015 Wang Z, Heinke L, Jelic J, Cakici M, Dommaschk M, Maurer RJ, Oberhofer H, Grosjean S, Herges R, Bräse S, Reuter K, Wöll C. Photoswitching in nanoporous, crystalline solids: an experimental and theoretical study for azobenzene linkers incorporated in MOFs. Physical Chemistry Chemical Physics : Pccp. 17: 14582-7. PMID 25966648 DOI: 10.1039/C5Cp01372K  0.574
2015 Blobner F, Abufager PN, Han R, Bauer J, Duncan DA, Maurer RJ, Reuter K, Feulner P, Allegretti F. Thiolate-Bonded Self-Assembled Monolayers on Ni(111): Bonding Strength, Structure, and Stability Journal of Physical Chemistry C. 119: 15455-15468. DOI: 10.1021/Acs.Jpcc.5B04351  0.593
2014 Diller K, Klappenberger F, Allegretti F, Papageorgiou AC, Fischer S, Duncan DA, Maurer RJ, Lloyd JA, Oh SC, Reuter K, Barth JV. Temperature-dependent templated growth of porphine thin films on the (111) facets of copper and silver. The Journal of Chemical Physics. 141: 144703. PMID 25318734 DOI: 10.1063/1.4896605  0.613
2014 Hoja J, Maurer RJ, Sax AF. Adsorption of glucose, cellobiose, and cellotetraose onto cellulose model surfaces. The Journal of Physical Chemistry. B. 118: 9017-27. PMID 25036217 DOI: 10.1021/Jp5025685  0.442
2014 Mercurio G, Maurer RJ, Hagen S, Leyssner F, Meyer J, Tegeder P, Soubatch S, Reuter K, Tautz FS. X-ray standing wave simulations based on Fourier vector analysis as a method to retrieve complex molecular adsorption geometries Frontiers of Physics. 2: 1-13. DOI: 10.3389/Fphy.2014.00002  0.604
2013 Gopakumar TG, Davran-Candan T, Bahrenburg J, Maurer RJ, Temps F, Reuter K, Berndt R. Broken symmetry of an adsorbed molecular switch determined by scanning tunneling spectroscopy. Angewandte Chemie (International Ed. in English). 52: 11007-10. PMID 24014126 DOI: 10.1002/Anie.201305027  0.598
2013 Maurer RJ, Reuter K. Excited-state potential-energy surfaces of metal-adsorbed organic molecules from linear expansion Δ-self-consistent field density-functional theory (ΔSCF-DFT). The Journal of Chemical Physics. 139: 014708. PMID 23822321 DOI: 10.1063/1.4812398  0.658
2013 Mercurio G, Maurer RJ, Liu W, Hagen S, Leyssner F, Tegeder P, Meyer J, Tkatchenko A, Soubatch S, Reuter K, Tautz FS. Quantification of finite-temperature effects on adsorption geometries of π-conjugated molecules: Azobenzene/Ag(111) Physical Review B - Condensed Matter and Materials Physics. 88. DOI: 10.1103/Physrevb.88.035421  0.601
2013 Maurer RJ, Sax AF, Ribitsch V. Moleular simulation of surface reorganization and wetting in crystalline cellulose I and II Cellulose. 20: 25-42. DOI: 10.1007/S10570-012-9835-9  0.379
2012 Maurer RJ, Reuter K. Bistability loss as a key feature in azobenzene (non-)switching on metal surfaces. Angewandte Chemie (International Ed. in English). 51: 12009-11. PMID 23097238 DOI: 10.1002/Anie.201205718  0.59
2011 Maurer RJ, Reuter K. Assessing computationally efficient isomerization dynamics: ΔSCF density-functional theory study of azobenzene molecular switching. The Journal of Chemical Physics. 135: 224303. PMID 22168690 DOI: 10.1063/1.3664305  0.595
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