2021

Box, Connor L., Zhang, Yaolong, Yin, Rongrong, Jiang, Bin and Maurer, Reinhard J. (2021) Data for Determining the effect of hot electron dissipation on molecular scattering experiments at metal surfaces. [Dataset]

Box, Connor L., Zhang, Yaolong, Yin, Rongrong, Jiang, Bin and Maurer, Reinhard J. (2021) Determining the effect of hot electron dissipation on molecular scattering experiments at metal surfaces. JACS Au, 1 (2). pp. 164-173. doi:10.1021/jacsau.0c00066

2020

Gastegger, Michael, McSloy, Adam, Luya, Michael, Schütt, Kristof and Maurer, Reinhard J. (2020) A deep neural network for molecular wave functions in quasi-atomic minimal basis representation. Journal of Chemical Physics, 153 (4). 0444123. doi:10.1063/5.0012911

Blowey, Phil J., Sohail, Billal, Rochford, Luke A., Lafosse, Timothy, Duncan, David A., Ryan, Paul T. P., Warr, Daniel, Lee, Tien-Lin, Costantini, Giovanni, Maurer, Reinhard J. and Woodruff, D. P. (2020) Alkali doping leads to charge-transfer salt formation in a two-dimensional metal–organic framework. ACS Nano, 14 (6). pp. 7475-7483. doi:10.1021/acsnano.0c03133

Klein, Benedikt P., Harman, S. Elizabeth, Ruppenthal, Lukas, Ruehl, Griffin M., Hall, Samuel J., Carey, Spencer J., Herritsch, Jan, Schmid, Martin, Maurer, Reinhard J., Tonner, Ralf, Campbell, Charles T. and Gottfried, J. Michael (2020) 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 (3). pp. 1041-1053. doi:10.1021/acs.chemmater.9b03744

Zhang, Yaolong, Maurer, Reinhard J. and Jiang, Bin (2020) Symmetry-adapted high dimensional neural network representation of electronic friction tensor of adsorbates on metals. Journal of Physical Chemistry C, 124 (1). pp. 186-195. doi:10.1021/acs.jpcc.9b09965

(2020) DFTB+, a software package for efficient approximate density functional theory based atomistic simulations. The Journal of Chemical Physics, 152 (12). 124101. doi:10.1063/1.5143190

2019

Klein, Benedikt P., Morbec, Juliana M., Franke, Markus, Greulich, Katharina K., Sachs, Malte, Parhizkar, Shayan, Bocquet, François C., Schmid, Martin, Hall, Samuel, Maurer, Reinhard J., Meyer, Bernd, Tonner, Ralf, Kumpf, Christian, Kratzer, Peter and Gottfried, J. Michael (2019) Molecule–metal bond of alternant versus nonalternant aromatic systems on coinage metal surfaces : naphthalene versus azulene on Ag(111) and Cu(111). The Journal of Physical Chemistry C, 123 (48). pp. 29219-29230. doi:10.1021/acs.jpcc.9b08824

Maurer, Reinhard J., Freysoldt, Christoph, Reilly, Anthony M., Brandenburg, Jan Gerit, Hofmann, Oliver T., Björkman, Torbjörn, Lebegue, Sebastien and Tkatchenko, Alexandre (2019) Advances in density-functional calculations for materials modeling. Annual Review of Materials Research, 49 . pp. 1-30. doi:10.1146/annurev-matsci-070218-010143

Maurer, Reinhard J., Zhang, Yaolong, Guo, Hua and Jiang, Bin (2019) Hot-electron effects during reactive scattering of H2 from Ag(111) : assessing the sensitivity to initial conditions, coupling magnitude, and electronic temperature. Faraday Discussions, 214 . pp. 105-121. doi:10.1039/C8FD00140E

del Cueto, Marcos, Maurer, Reinhard J., Al Taleb, Amjad, Farías, Daniel, Martín, Fernando and Díaz, Cristina (2019) Performance of van der Waals DFT approaches for helium diffraction on metal surfaces. Journal of Physics: Condensed Matter, 31 (13). p. 135901. doi:10.1088/1361-648X/aafcfd

Zhang, Yaolong, Maurer, Reinhard J., Guo, Hua and Jiang, Bin (2019) Hot-electron effects during reactive scattering of H2 from Ag(111) : the interplay between mode-specific electronic friction and the potential energy landscape. Chemical Science, 10 (4). pp. 1089-1097. doi:10.1039/C8SC03955K

Guttmann, Robin, Hoja, Johannes, Lechner, Christoph, Maurer, Reinhard J. and Sax, Alexander F (2019) Adhesion, forces and the stability of interfaces. Beilstein Journal of Organic Chemistry, 15 . pp. 106-129. doi:10.3762/bjoc.15.12

Schütt, Kristof, Gastegger, Michael, Tkatchenko, Alexandre, Müller, Klaus-Robert and Maurer, Reinhard J. (2019) Unifying machine learning and quantum chemistry with a deep neural network for molecular wavefunctions. Nature Communications, 10 . 5024 . doi:10.1038/s41467-019-12875-2

2018

Maurer, Reinhard J. and Reuter, Karsten (2018) Computational design of metal-supported molecular switches : Transient ion formation during light- and electron-induced isomerisation of azobenzene. Journal of Physics: Condensed Matter, 31 (4). 044003. doi:10.1088/1361-648X/aaf0e1

Maurer, Reinhard J. and Reuter, Karsten (2018) Computational design of metal-supported molecular switches: transient ion formation during light- and electron-induced isomerisation of azobenzene. Journal of Physics: Condensed Matter, 31 (4). 044003. doi:10.1088/1361-648X/aaf0e1

Blowey, Phil J., Maurer, Reinhard J., Rochford, L. A, Duncan, D. A., Kang, J.-H., Warr, D. A. , Ramadan, A. J., Lee, T.-L., Thakur, P. K., Costantini, G., Reuter, K. and Woodruff, D. P. (2018) The structure of VOPc on Cu(111) : does V=O point up, or down, or both? The Journal of Physical Chemistry C, 123 (13). pp. 8101-8111. doi:10.1021/acs.jpcc.8b07530

Hussein, Haytham E. M., Maurer, Reinhard J., Amari, Houari , Peters, Jonathan J. P., Meng, Lingcong, Beanland, R., Newton, Mark E. and Macpherson, Julie V. (2018) Tracking metal electrodeposition dynamics from nucleation and growth of a single atom to a crystalline nanoparticle. ACS Nano, 12 (7). pp. 7388-7396. doi:10.1021/acsnano.8b04089

Ge, Aimin, Rudshteyn, Benjamin, Zhu, Jingyi, Maurer, Reinhard J., Batista, Victor S. and Lian, Tianquan (2018) Electron-hole-pair-induced vibrational energy relaxation of rhenium catalysts on gold surfaces. Journal of Physical Chemistry Letters, 9 (2). pp. 406-412. doi:10.1021/acs.jpclett.7b02885

Mortazavi, Majid, Brandenburg, Jan Gerit, Maurer, Reinhard J. and Tkatchenko, Alexandre (2018) Structure and stability of molecular crystals with many body dispersion inclusive density functional tight binding. The Journal of Physical Chemistry Letters, 9 (2). pp. 399-405. doi:10.1021/acs.jpclett.7b03234

2017

Maurer, Reinhard J., Jiang, Bin, Guo, Hua and Tully, John C. (2017) Mode specific electronic friction in dissociative chemisorption on metal surfaces : H2 on Ag(111). Physical Review Letters, 118 . 256001. doi:10.1103/PhysRevLett.118.256001

Diller, Katharina, Maurer, Reinhard J., Müller, Moritz and Reuter, Karsten (2017) Interpretation of x-ray absorption spectroscopy in the presence of surface hybridization. Journal of Chemical Physics, 146 . 214701. doi:10.1063/1.4984072

2016

Maurer, Reinhard J., Askerka, Mikhail, Batista, Victor S. and Tully, John C. (2016) Ab initio tensorial electronic friction for molecules on metal surfaces : nonadiabatic vibrational relaxation. Physical Review B (Condensed Matter and Materials Physics), 94 . 115432. doi:10.1103/PhysRevB.94.115432

Krautgasser, Konstantin, Panosetti, Chiara, Palagin, Dennis, Reuter, Karsten and Maurer, Reinhard J. (2016) Global structure search for molecules on surfaces : efficient sampling with curvilinear coordinates. Journal of Chemical Physics, 145 . 084117.

Askerka, Mikhail, Maurer, Reinhard J., Batista, Victor S. and Tully, John C. (2016) The role of tensorial electronic friction in energy transfer at metal surfaces. Physical Review Letters, 116 . 217601. doi:10.1103/PhysRevLett.116.217601

Maurer, Reinhard J., Ruiz, Victor G., Camarillo-Cisneros, Javier, Liu, Wei, Ferri, Nicola, Reuter, Karsten and Tkatchenko, Alexandre (2016) Adsorption structures and energetics of molecules on metal surfaces : bridging experiment and theory. Progress in Surface Science, 91 (2). pp. 72-100. doi:10.1016/j.progsurf.2016.05.001

Maurer, Reinhard J., Liu, Wei, Poltavsky, Igor, Stecher, Thomas, Oberhofer, Harald, Reuter, Karsten and Tkatchenko, Alexandre (2016) Thermal and electronic fluctuations of flexible adsorbed molecules : azobenzene on Ag(111). Physical Review Letters, 116 . 146101 . doi:10.1103/PhysRevLett.116.146101

Stoehr, Martin, Michelitsch, Georg S., Tully, John C., Reuter, Karsten and Maurer, Reinhard J. (2016) Communication : charge-population based dispersion interactions for molecules and materials. Journal of Chemical Physics, 144 (15). 151101. doi:10.1063/1.4947214

Müller, Moritz, Diller, Katharina, Maurer, Reinhard J. and Reuter, Karsten (2016) 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 (2). 024701 . doi:10.1063/1.4938259

2015

Panosetti, Chiara, Krautgasser, Konstantin, Palagin, Dennis, Reuter, Karsten and Maurer, Reinhard J. (2015) Global materials structure search with chemically motivated coordinates. Nano Letters, 15 (12). pp. 8044-8048. doi:10.1021/acs.nanolett.5b03388

Maurer, Reinhard J., Ruiz, Victor G. and Tkatchenko, Alexandre (2015) Many-body dispersion effects in the binding of adsorbates on metal surfaces. Journal of Chemical Physics, 143 . 102808 . doi:10.1063/1.4922688