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

66 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
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  1
2021 Westermayr J, Gastegger M, Schütt KT, Maurer RJ. Perspective on integrating machine learning into computational chemistry and materials science. The Journal of Chemical Physics. 154: 230903. PMID 34241249 DOI: 10.1063/5.0047760  0.08
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  0.01
2021 Hofmann OT, Zojer E, Hörmann L, Jeindl A, Maurer RJ. First-principles calculations of hybrid inorganic-organic interfaces: from state-of-the-art to best practice. Physical Chemistry Chemical Physics : Pccp. 23: 8132-8180. PMID 33875987 DOI: 10.1039/d0cp06605b  0.01
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  0.01
2021 Klein BP, Hall SJ, Maurer RJ. The nuts and bolts of core-hole constrained ab initio simulation for K-shell x-ray photoemission and absorption spectra. Journal of Physics. Condensed Matter : An Institute of Physics Journal. 33: 154005. PMID 33682682 DOI: 10.1088/1361-648X/abdf00  0.01
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  0.01
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  0.08
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  1
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  1
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  0.01
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  1
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  0.01
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  0.08
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  0.08
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  0.01
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  0.01
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  0.01
2019 Aizpurua J, Baumberg J, Boltasseva A, Christopher P, Cortes E, Cronin SB, Dadhich BK, de Nijs B, Deshpande P, Diaz Fernandez Y, Fabris L, Gawinkowski S, Govorov A, Halas N, Huang J, ... ... Maurer RJ, et al. New materials for hot electron generation: general discussion. Faraday Discussions. PMID 31090770 DOI: 10.1039/C9Fd90013F  0.01
2019 Aizpurua J, Baumberg J, Caps V, Cortes E, de Nijs B, Diaz Fernandez Y, Fabris L, Freakley S, Gawinkowski S, Glass D, Huang J, Jankiewicz B, Khurgin J, Kumar PV, Maurer RJ, et al. Applications in catalysis, photochemistry, and photodetection: general discussion. Faraday Discussions. PMID 31089633 DOI: 10.1039/C9Fd90014D  0.01
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  1
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  1
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  1
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  1
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  0.01
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  1
2019 Maurer RJ, Freysoldt C, Reilly AM, Brandenburg JG, Hofmann OT, Björkman T, Lebègue S, Tkatchenko A. Advances in Density-Functional Calculations for Materials Modeling Annual Review of Materials Research. 49: 1-30. DOI: 10.1146/Annurev-Matsci-070218-010143  0.01
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  0.01
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  0.01
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  0.01
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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. DOI: 10.1103/PhysRevLett.116.027201  1
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  0.01
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  1
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  0.01
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
2012 Engelskirchen S, Maurer R, Levy T, Berghaus R, Auweter H, Glatter O. Highly concentrated emulsified microemulsions as solvent-free plant protection formulations. Journal of Colloid and Interface Science. 388: 151-61. PMID 23010322 DOI: 10.1016/j.jcis.2012.06.084  0.01
2012 Engelskirchen S, Maurer R, Levy T, Berghaus R, Auweter H, Glatter O. Emulsified Microemulsion as Solvent-free Carrier for an Amorphous Solid Plant Protection Agent Chemistry Letters. 41: 1125-1127. DOI: 10.1246/CL.2012.1125  0.01
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  1
2011 Engelskirchen S, Maurer R, Glatter O. Effect of glycerol addition on the internal structure and thermal stability of hexosomes prepared from phytantriol Colloids and Surfaces a: Physicochemical and Engineering Aspects. 391: 95-100. DOI: 10.1016/J.COLSURFA.2011.10.001  0.01
2010 Maurer RJ, Sax AF. Solvation of carbon nanotubes by aniline calculated with density functional tight binding. Physical Chemistry Chemical Physics : Pccp. 12: 9893-9. PMID 20559591 DOI: 10.1039/c001066a  1
2010 Maurer RJ, Sax AF. Molecular dynamics of cellulose crystal surfaces with ChemShell Procedia Computer Science. 1: 1149-1154. DOI: 10.1016/j.procs.2010.04.128  1
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