2023

Sohail, B., Blowey, P. J., Rochford, L. A., Ryan, P. T. P., Duncan, D. A., Lee, T.-L., Starrs, P., Costantini, G., Woodruff, D. P. and Maurer, R. J. (2023) Donor-acceptor co-adsorption ratio controls structure and electronic properties of two-dimensional alkali-organic networks on Ag(100). The Journal of Physical Chemistry C . ISSN 1932-7447. (In Press)

Gardner, James, Corken, Daniel, Janke, Svenja M., Habershon, Scott and Maurer, Reinhard J. (2023) Efficient implementation and performance analysis of the independent electron surface hopping method for dynamics at metal surfaces. The Journal of Chemical Physics . ISSN 0021-9606. (In Press)

2022

Gardner, James, Corken, Daniel, Janke, Svenja M., Habershon, Scott and Maurer, Reinhard J. (2022) Data for Efficient implementation and performance analysis of the independent electron surface hopping method for dynamics at metal surfaces. [Dataset]

Klein, Benedikt P., Stoodley, Matthew A., Edmondson, Matthew, Rochford, Luke A., Walker, Marc, Sattler, Lars, Weber, Sebastian M., Hilt, Gerhard, Williams, Leon B. S., Lee, Tien-Lin, Saywell, Alex, Maurer, Reinhard J. and Duncan, David A. (2022) Using polycyclic aromatic hydrocarbons for graphene growth on Cu(111) under ultra-high vacuum. Applied Physics Letters, 121 (19). 191603. doi:10.1063/5.0122914 ISSN 0003-6951.

Zhang, Yaolong, Box, Connor L., Schäfer, Tim, Kandratsenka, Alexander, Wodtke, Alec M., Maurer, Reinhard J. and Jiang, Bin (2022) Stereodynamics of adiabatic and non-adiabatic energy transfer in a molecule surface encounter. Physical chemistry chemical physics : PCCP, 24 (33). pp. 19753-19760. doi:10.1039/d2cp03312g ISSN 1463-9084.

Klein, Benedikt P., Ihle, Alexander, Kachel, Stefan R., Ruppenthal, Lukas, Hall, Samuel J., Sattler, Lars, Weber, Sebastian M., Herritsch, Jan, Jaegermann, Andrea, Ebeling, Daniel, Maurer, Reinhard J., Hilt, Gerhard, Tonner-Zech, Ralf, Schirmeisen, André and Gottfried, J. Michael (2022) Topological Stone–Wales defects enhance bonding and electronic coupling at the graphene/metal interface. ACS Nano, 16 (8). pp. 11979-11987. doi:10.1021/acsnano.2c01952 ISSN 1936-086X.

(2022) Roadmap on machine learning in electronic structure. Electronic Structure, 4 (2). 023004. doi:10.1088/2516-1075/ac572f ISSN 2516-1075.

Zhang, Liwei, Onat, Berk, Dusson, Geneviève, McSloy, Adam, Anand, G., Maurer, Reinhard J., Ortner, Christoph and Kermode, James R. (2022) Equivariant analytical mapping of first principles Hamiltonians to accurate and transferable materials models. npj Computational Materials, 8 (1). 158. doi:10.1038/s41524-022-00843-2 ISSN 2057-3960.

Lea, Martin R., Stavros, Vasilios G. and Maurer, Reinhard J. (2022) Effect of electron donating/withdrawing groups on molecular photoswitching of functionalized hemithioindigo derivatives : a computational multireference study. ChemPhotoChem, 6 (7). e202100290. doi:10.1002/cptc.202100290 ISSN 2367-0932.

Litman, Y., Pós, E. S., Box, C. L., Martinazzo, R., Maurer, R. J. and Rossi, M. (2022) Dissipative tunneling rates through the incorporation of first-principles electronic friction in instanton rate theory. II. Benchmarks and applications. The Journal of Chemical Physics, 156 (19). 194107. doi:10.1063/5.0088400 ISSN 0021-9606.

Litman, Y., Pós, E. S., Box, C. L., Martinazzo, R., Maurer, R. J. and Rossi, M. (2022) Dissipative tunneling rates through the incorporation of first-principles electronic friction in instanton rate theory. I. Theory. The Journal of Chemical Physics, 156 (19). 194106. doi:10.1063/5.0088399 ISSN 0021-9606.

Gardner, James, Douglas-Gallardo, Oscar A., Stark, Wojciech G., Westermayr, Julia, Janke, Svenja Maria, Habershon, Scott and Maurer, Reinhard J. (2022) NQCDynamics.jl : a Julia package for nonadiabatic quantum classical molecular dynamics in the condensed phase. The Journal of Chemical Physics, 156 (17). 174801 . doi:10.1063/5.0089436 ISSN 0021-9606.

Mousley, Philip J., Rochford, Luke A., Ryan, Paul T. P., Blowey, Philip J., Lawrence, James M., Duncan, David A., Hussain, Hadeel, Sohail, Billal S., Lee, Tien-Lin, Bell, Gavin R., Costantini, Giovanni, Maurer, Reinhard J., Nicklin, Christopher and Woodruff, D. P. (2022) Direct experimental evidence for substrate adatom incorporation into a molecular overlayer. The Journal of Physical Chemistry C, 126 (16). pp. 7346-7355. doi:10.1021/acs.jpcc.2c01432 ISSN 1932-7455.

Arefi, Hadi H., Corken, Daniel, Tautz, F. Stefan, Maurer, Reinhard J. and Wagner, Christian (2022) Design principles for metastable standing molecules. The Journal of Physical Chemistry C, 126 (15). pp. 6880-6891. doi:10.1021/acs.jpcc.2c01514 ISSN 1932-7455.

Ryan, Paul, Blowey, Philip James, Sohail, Billal S., Rochford, Luke A., Duncan, David A., Lee, Tien-Lin, Starrs, Peter, Costantini, Giovanni, Maurer, Reinhard J. and Woodruff, David Phillip (2022) Thermodynamic driving forces for substrate atom extraction by adsorption of strong electron acceptor molecules. The Journal of Physical Chemistry C, 126 (13). pp. 6082-6090. doi:10.1021/acs.jpcc.2c00711 ISSN 1932-7447.

Chaudhuri, Shayantan, Hall, Samuel J., Klein, Benedikt P., Walker, Marc, Logsdail, Andrew J., Macpherson, Julie V. and Maurer, Reinhard J. (2022) Coexistence of carbonyl and ether groups on oxygen-terminated (110)-oriented diamond surfaces. Communications Materials, 3 (1). 6. doi:10.1038/s43246-022-00228-4 ISSN 2662-4443.

2021

Liu, Danqing, Kang, Minkyung, Perry, David, Chen, Chang-Hui, West, Geoffrey D., Xia, Xue, Chaudhuri, Shayantan, Laker, Zachary P. L., Wilson, Neil R., Meloni, Gabriel N., Melander, Marko M., Maurer, Reinhard J. and Unwin, Patrick R. (2021) Adiabatic versus non-adiabatic electron transfer at 2D electrode materials. Nature Communications, 12 (1). 7110. doi:10.1038/s41467-021-27339-9 ISSN 2041-1723.

Knol, Marvin, Arefi, Hadi H., Corken, Daniel, Gardner, James, Tautz, F. Stefan, Maurer, Reinhard J. and Wagner, Christian (2021) The stabilization potential of a standing molecule. Science Advances, 7 (46). eabj9751. doi:10.1126/sciadv.abj9751 ISSN 2375-2548.

Kahk, J. Matthias, Michelitsch, Georg S., Maurer, Reinhard J., Reuter, Karsten and Lischner, Johannes (2021) Core electron binding energies in solids from periodic all-electron Δ-self-consistent-field calculations. The Journal of Physical Chemistry Letters, 12 (38). pp. 9353-9359. doi:10.1021/acs.jpclett.1c02380 ISSN 1948-7185.

Westermayr, Julia and Maurer, Reinhard J. (2021) Physically inspired deep learning of molecular excitations and photoemission spectra. Chemical Science, 12 (32). pp. 10755-10764. doi:10.1039/D1SC01542G ISSN 2041-6520.

Douglas Gallardo, Oscar A., Box, Connor L. and Maurer, Reinhard J. (2021) Plasmonic enhancement of molecular hydrogen dissociation on metallic magnesium nanoclusters. Nanoscale, 13 (25). pp. 11058-11068. doi:10.1039/D1NR02033A ISSN 2040-3364.

Klein, Benedikt P., Ruppenthal, Lukas, Hall, Samuel J., Sattler, Lars E., Weber, Sebastian M., Herritsch, Jan, Jaegermann, Andrea, Maurer, Reinhard J., Hilt, Gerhard and Gottfried, J. Michael (2021) Topology effects in molecular organic electronic materials : pyrene and azupyrene. ChemPhysChem, 22 (11). pp. 1065-1073. doi:10.1002/cphc.202100222 ISSN 1439-4235.

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]

Klein, Benedikt P., Hall, Samuel J. and Maurer, Reinhard J. (2021) 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, 33 (15). 154005. doi:10.1088/1361-648x/abdf00 ISSN 1361-648X.

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 ISSN 2691-3704.

Hofmann, Oliver T., Zojer, Egbert, Hörmann, Lukas, Jeindl, Andreas and Maurer, Reinhard J. (2021) First-principles calculations of hybrid inorganic–organic interfaces : from state-of-the-art to best practice. Physical Chemistry Chemical Physics, 23 (14). 8132-8180 . doi:10.1039/d0cp06605b ISSN 1463-9076.

Westermayr, Julia, Gastegger, Michael, Schütt, Kristoff T. and Maurer, Reinhard J. (2021) Perspective on integrating machine learning into computational chemistry and materials science. The Journal of Chemical Physics, 154 (23). 230903. doi:10.1063/5.0047760

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 ISSN 0021-9606.

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 ISSN 1936-086X.

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 ISSN 0897-4756.

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 ISSN 1932-7447.

(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 ISSN 0021-9606.

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 ISSN 1932-7447.

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 ISSN 1531-7331.

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 ISSN 0301-7249.

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 ISSN 0953-8984.

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 ISSN 2041-6520.

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 ISSN 1860-5397.

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 ISSN 2041-1723.

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 ISSN 0953-8984.

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 ISSN 0953-8984.

Blowey, Phil J., Maurer, Reinhard J., Rochford, Luke A., Duncan, D. A., Kang, J-H., Warr, Daniel, 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 ISSN 1932-7447.

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 ISSN 1936-086X.

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 ISSN 1948-7185.

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 ISSN 1948-7185.

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 ISSN 0031-9007.

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 ISSN 0021-9606.

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 ISSN 1098-0121.

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. ISSN 0021-9606.

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 ISSN 0031-9007.

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 ISSN 0079-6816.

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 ISSN 0031-9007.

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 ISSN 0021-9606.

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 ISSN 0021-9606.

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 ISSN 1530-6984.

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 ISSN 0021-9606.