| Year |
Citation |
Score |
| 2025 |
Preston RJ, Ke Y, Rudge SL, Hertl N, Borrelli R, Maurer RJ, Thoss M. Nonadiabatic Quantum Dynamics of Molecules Scattering from Metal Surfaces. Journal of Chemical Theory and Computation. PMID 39873222 DOI: 10.1021/acs.jctc.4c01586 |
0.39 |
|
| 2025 |
Jeong B, Abbas HG, Klein BP, Bae G, Velmurugan AR, Choi CH, Kim G, Kim D, Kim KJ, Cha BJ, Kim YD, Jaouen F, Maurer R, Ringe S. CO Cryo-sorption as a Surface-sensitive Spectroscopic Probe of the Active Site Density of Single-atom Catalysts. Angewandte Chemie (International Ed. in English). e202420673. PMID 39786323 DOI: 10.1002/anie.202420673 |
0.727 |
|
| 2024 |
Box CL, Hertl N, Stark WG, Maurer RJ. Room Temperature Hydrogen Atom Scattering Experiments Are Not a Sufficient Benchmark to Validate Electronic Friction Theory. The Journal of Physical Chemistry Letters. 15: 12520-12525. PMID 39670682 DOI: 10.1021/acs.jpclett.4c02468 |
0.722 |
|
| 2024 |
Meng G, Gardner J, Hertl N, Dou W, Maurer RJ, Jiang B. First-Principles Nonadiabatic Dynamics of Molecules at Metal Surfaces with Vibrationally Coupled Electron Transfer. Physical Review Letters. 133: 036203. PMID 39094165 DOI: 10.1103/PhysRevLett.133.036203 |
0.434 |
|
| 2024 |
Bolat R, Guevara JM, Leinen P, Knol M, Arefi HH, Maiworm M, Findeisen R, Temirov R, Hofmann OT, Maurer RJ, Tautz FS, Wagner C. Electrostatic potentials of atomic nanostructures at metal surfaces quantified by scanning quantum dot microscopy. Nature Communications. 15: 2259. PMID 38480707 DOI: 10.1038/s41467-024-46423-4 |
0.363 |
|
| 2024 |
Klein BP, Stoodley MA, Morgan DB, Rochford LA, Williams LBS, Ryan PTP, Sattler L, Weber SM, Hilt G, Liddy TJ, Lee TL, Maurer RJ, Duncan DA. Probing the role of surface termination in the adsorption of azupyrene on copper. Nanoscale. PMID 38426652 DOI: 10.1039/d3nr04690g |
0.327 |
|
| 2023 |
Stark WG, Westermayr J, Douglas-Gallardo OA, Gardner J, Habershon S, Maurer RJ. Machine Learning Interatomic Potentials for Reactive Hydrogen Dynamics at Metal Surfaces Based on Iterative Refinement of Reaction Probabilities. The Journal of Physical Chemistry. C, Nanomaterials and Interfaces. 127: 24168-24182. PMID 38148847 DOI: 10.1021/acs.jpcc.3c06648 |
0.722 |
|
| 2023 |
Hermann J, Stöhr M, Góger S, Chaudhuri S, Aradi B, Maurer RJ, Tkatchenko A. libMBD: A general-purpose package for scalable quantum many-body dispersion calculations. The Journal of Chemical Physics. 159. PMID 37933783 DOI: 10.1063/5.0170972 |
0.783 |
|
| 2023 |
Chaudhuri S, Logsdail AJ, Maurer RJ. Stability of Single Gold Atoms on Defective and Doped Diamond Surfaces. The Journal of Physical Chemistry. C, Nanomaterials and Interfaces. 127: 16187-16203. PMID 37609382 DOI: 10.1021/acs.jpcc.3c03900 |
0.786 |
|
| 2023 |
Gardner J, Habershon S, Maurer RJ. Assessing Mixed Quantum-Classical Molecular Dynamics Methods for Nonadiabatic Dynamics of Molecules on Metal Surfaces. The Journal of Physical Chemistry. C, Nanomaterials and Interfaces. 127: 15257-15270. PMID 37583439 DOI: 10.1021/acs.jpcc.3c03591 |
0.451 |
|
| 2023 |
Gardner J, Corken D, Janke SM, Habershon S, Maurer RJ. Efficient implementation and performance analysis of the independent electron surface hopping method for dynamics at metal surfaces. The Journal of Chemical Physics. 158: 064101. PMID 36792522 DOI: 10.1063/5.0137137 |
0.431 |
|
| 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 |
0.793 |
|
| 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 |
0.389 |
|
| 2022 |
Gardner J, Douglas-Gallardo OA, Stark WG, Westermayr J, Janke SM, Habershon S, Maurer RJ. NQCDynamics.jl: A Julia package for nonadiabatic quantum classical molecular dynamics in the condensed phase. The Journal of Chemical Physics. 156: 174801. PMID 35525649 DOI: 10.1063/5.0089436 |
0.701 |
|
| 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 |
0.326 |
|
| 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 |
0.333 |
|
| 2021 |
Liu DQ, Kang M, Perry D, Chen CH, West G, Xia X, Chaudhuri S, Laker ZPL, Wilson NR, Meloni GN, Melander MM, Maurer RJ, Unwin PR. Adiabatic versus non-adiabatic electron transfer at 2D electrode materials. Nature Communications. 12: 7110. PMID 34876571 DOI: 10.1038/s41467-021-27339-9 |
0.756 |
|
| 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 |
0.545 |
|
| 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 |
0.425 |
|
| 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 |
0.303 |
|
| 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 |
0.316 |
|
| 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 |
0.429 |
|
| 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 |
0.404 |
|
| 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 |
0.399 |
|
| 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 |
0.324 |
|
| 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 |
0.429 |
|
| 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 |
0.332 |
|
| 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 |
0.484 |
|
| 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 |
0.438 |
|
| 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 |
0.411 |
|
| 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 |
0.354 |
|
| 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 |
0.39 |
|
| 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 |
0.591 |
|
| 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 |
0.497 |
|
| 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 |
0.502 |
|
| 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 |
0.327 |
|
| 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 |
0.488 |
|
| 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 |
0.633 |
|
| 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 |
0.318 |
|
| 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 |
0.498 |
|
| 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 |
0.429 |
|
| 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 |
0.37 |
|
| 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 |
0.357 |
|
| 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 |
0.437 |
|
| 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 |
0.784 |
|
| 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 |
0.642 |
|
| 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 |
0.598 |
|
| 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 |
0.584 |
|
| 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 |
0.693 |
|
| 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 |
0.816 |
|
| 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 |
0.524 |
|
| 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 |
0.637 |
|
| 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 |
0.563 |
|
| 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 |
0.535 |
|
| 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 |
0.556 |
|
| 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 |
0.811 |
|
| 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 |
0.477 |
|
| 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 |
0.637 |
|
| 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 |
0.543 |
|
| 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 |
0.468 |
|
| 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 |
0.582 |
|
| 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 |
0.54 |
|
| 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 |
0.575 |
|
| 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 |
0.585 |
|
| 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 |
0.404 |
|
| 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 |
0.576 |
|
| 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 |
0.568 |
|
| 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 |
0.634 |
|
| 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 |
0.566 |
|
| 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 |
0.385 |
|
| 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 |
0.545 |
|
| 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 |
0.598 |
|
| Show low-probability matches. |