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Publications

No. of Publications: 45

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A symmetry adapted high dimensional neural network representation of electronic friction tensor of adsorbates on metals

A symmetry adapted high dimensional neural network representation of electronic friction tensor of adsorbates on metals

Yaolong Zhang, Reinhard J. Maurer, Bin Jiang, J. Chem. Phys., just accepted (2019)

"In this work, we develop a new symmetry-adapted neural network representation of electronic friction, based on our recently proposed embedded atom neural network (EANN) framework. Unlike previous methods, our new approach can readily include both molecular and surface degrees of freedom, regardless of the type of surface. Tests on the H2+Ag(111) system show that this approach yields an accurate, efficient, and continuous representation of electronic friction, making it possible to perform large scale TDPT-based MDEF simulations to study both adiabatic and nonadiabatic energy dissipation in a unified framework."

Unifying machine learning and quantum chemistry with a deep neural network for molecular wavefunctions

Unifying machine learning and quantum chemistry with a deep neural network for molecular wavefunctions

Kristof T. Schütt, Michael Gastgger, Alexandre Tkatchenko, Klaus-Robert Müller, Reinhard J. Maurer, Nature Commun. 10, 5024 (2019)

"Here we present a deep machine learning framework for the prediction of the quantum mechanical wavefunction in a local basis of atomic orbitals from which all other ground-state properties can be derived. This approach retains full access to the electronic structure via the wavefunction at force-field-like efficiency and captures quantum mechanics in an analytically differentiable representation. On several examples, we demonstrate that this opens promising avenues to perform inverse design of molecular structures for targeting electronic property optimisation and a clear path towards increased synergy of machine learning and quantum chemistry."

Molecule–Metal Bond of Alternant versus Nonalternant Aromatic Systems on Coinage Metal Surfaces: Naphthalene versus Azulene on Ag(111) and Cu(111)

Molecule–Metal Bond of Alternant versus Nonalternant Aromatic Systems on Coinage Metal Surfaces: Naphthalene versus Azulene on Ag(111) and Cu(111)

    Benedikt P. Klein, Juliana M. Morbec, Markus Franke, Katharina K. Greulich, Malte Sachs, Shayan Parhizkar, Francois C. Boquet, Martin Schmidt, Samuel J. Hall, Reinhard J. Maurer, Bernd Meyer, Ralf Tonner, Christian Kumpf, Peter Kratzer, and J. Michael Gottfried, J. Phys. Chem. C just accepted, DOI: 10.1021/acs.jpcc.9b08824 (2019)

    "The coverage-dependent interaction of Azulene and Naphthalene with Ag(111) and Cu(111) surfaces was studied with the normal-incidence X-ray standing wave (NIXSW) technique, near-edge X-ray absorption fine structure (NEXAFS) spectroscopy, UV and X-ray photoelectron spectroscopies (UPS and XPS), and density functional theory (DFT). We analyse the interaction strength and charge-transfer at the molecule-metal interface by comparing simulated and measured NEXAFS spectra."

    Molecular Topology and the Surface Chemical Bond: Alternant Versus Nonalternant Aromatic Systems as Functional Structural Elements

    Molecular Topology and the Surface Chemical Bond: Alternant Versus Nonalternant Aromatic Systems as Functional Structural Elements

    Benedikt P. Klein, N. J. van der Heijden, S. R. Kachel, M. Franke, C. K. Krug, K. K. Greulich, L. Ruppenthal, P. Müller, P. Rosenow, S. Parhizkar, F. C. Bocquet, M. Schmid, W. Hieringer, R. J. Maurer, R. Tonner, C. Kumpf, I. Swart, J. M. Gottfried, Phys. Rev. X 9, 011030 (2019).

    "Using a wide range of experimental techniques and Density Functional Theory calculations, we characterize the changes in molecule-metal binding between an alternant and a non-alternant aromatic molecule.Our results indicate that the electronic properties of metal-organic interfaces, as they occur in organic (opto)electronic devices, can be tuned through modifications of the molecular topology of the molecular organic semiconductor."
    Tue 22 Oct 2019, 11:21

    Advances in Density-Functional Calculations for Materials Modeling

    Advances in Density-Functional Calculations for Materials Modeling

    Reinhard J. Maurer, Christoph Freysoldt, Anthony M. Reilly, Jan Gerit Brandenburg, Oliver T. Hofmann, Torbjörn Björkman, Sébastien Lebègue, and Alexandre Tkatchenko. Annual Review of Materials Research, 49:1, 1-30, ( 2019)

    During the past two decades, density-functional (DF) theory has evolved from niche applications for simple solid-state materials to become a workhorse method for studying a wide range of phenomena in a variety of system classes throughout physics, chemistry, biology, and materials science. Here, we review the recent advances in DF calculations for materials modeling, giving a classification of modern DF-based methods when viewed from the materials modeling perspective. While progress has been very substantial, many challenges remain on the way to achieving consensus on a set of universally applicable DF-based methods for materials modeling. Hence, we focus on recent successes and remaining challenges in DF calculations for modeling hard solids, molecular and biological matter, low-dimensional materials, and hybrid organic-inorganic materials.

    https://www.annualreviews.org/doi/abs/10.1146/annurev-matsci-070218-010143

    Fri 22 Feb 2019, 11:00

    Performance of van der Waals DFT approaches for helium diffraction on metal surfaces

    Performance of van der Waals DFT approaches for helium diffraction on metal surfaces

    Marcos del Cueto, Reinhard Maurer, Amjad Al Taleb, Daniel Farias, Fernando Martin and Cristina Diaz, J. Phys.: Condens. Matter 31, 135901 (2019).

    "The ability of the different approaches proposed to date to include the effects of van der Waals (vdW) dispersion forces in density functional theory (DFT) is currently under debate. Here, we used the diffraction of He on a Ru(0001) surface as a challenging benchmark system to analyze the suitability of several representative approaches, from the ones correcting the exchange-correlation generalized gradient approximation (GGA) functional, to the ones correcting the DFT energies through pairwise-based methods. To perform our analysis, we have built seven continuous potential energy surfaces (PESs) and carried out quantum dynamics simulations using a multi-configuration time-dependent Hartree (MCTDH) method. Our analysis reveals that standard DFT within the PBE-GGA framework, although it overestimates diffraction probabilities, yields the best results in comparison with available experimental measurements."
    Wed 16 Jan 2019, 20:08 | Tags: Density Functional Theory, dispersion interactions

    Adhesion, forces and the stability of interfaces

    Adhesion, forces and the stability of interfaces

    Robin Guttmann, Johannes Hoja, Christoph Lechner, Reinhard J. Maurer, and Alexander F. Sax, Beilstein J. Org. Chem., 15, 106–129. (2019)

    "Weak molecular interactions (WMI) are responsible for processes such as physisorption; they are essential for the structure and stability of interfaces, and for bulk properties of liquids and molecular crystals. For a long time, dispersion was largely ignored in chemistry, attractive intermolecular interactions were nearly exclusively attributed to electrostatic interactions. We discuss the importance of dispersion interactions for the stabilization in systems that are traditionally explained in terms of the “special interactions” mentioned above."

    https://www.beilstein-journals.org/s/eDT9bbVnb5


    Hot-electron effects during reactive scattering of H2 from Ag(111): assessing the sensitivity to initial conditions, coupling magnitude, and electronic temperature

    Hot-electron effects during reactive scattering of H2 from Ag(111): assessing the sensitivity to initial conditions, coupling magnitude, and electronic temperature

    Yaolong Zhang, Reinhard J. Maurer, Hua Guo and Bin Jiang, Faraday Discuss. 214, 105-121 (2019)

    "Using molecular dynamics simulations with electronic friction, we systematically study the effect of hot electrons on measurable state-to-state scattering probabilities of molecular hydrogen from a (111) surface of silver. We find that dynamic scattering results and the ensuing energy loss are highly sensitive to the magnitude of electronic friction."



    Hot-electron effects during reactive scattering of H2 from Ag(111): the interplay between mode-specific electronic friction and the potential energy landscape

    Hot-electron effects during reactive scattering of H2 from Ag(111): the interplay between mode-specific electronic friction and the potential energy landscape

    Y.Zhang, R.J.Maurer, H.Guo, B.Jiang, Chem. Sci. 10, 1089-1097 (2019)

    "The breakdown of the Born-Oppenheimer approximation gives rise to nonadiabatic effects in gas-surface reactions at metal surfaces. However, for a given reaction, it remains unclear which factors quantitatively determine whether these effects measurably contribute to surface reactivity in catalysis and photo/electrochemistry. Here, we systematically investigate hot electron effects during H2 scattering from Ag(111) using electronic friction theory."


    The Structure of VOPc on Cu(111): Does V═O Point Up, or Down, or Both?

    The Structure of VOPc on Cu(111): Does V═O Point Up, or Down, or Both?

    P.J.Blowey. R.J.Maurer, L.A.Rochford, D.A.Duncan, J.-H.Kang, D.A.Warr, A.J.Ramadan, T.-L.Lee, P.K.Thakur, G.Constantini, K.Reuter and D.P.Woodruff The Journal of Physical Chemistry C 123, 8101-8111, (2019)

    "The local structure of the nonplanar phthalocyanine, vanadyl phthalocyanine (VOPc), adsorbed on Cu(111) at a coverage of approximately one-half of a saturated molecular layer, has been investigated by a combination of normal-incidence X-ray standing waves (NIXSW), scanned-energy mode photoelectron diffraction (PhD), and density-functional theory (DFT), complemented by scanning tunnelling microscopy (STM)."


    Computational design of metal-supported molecular switches: Transient ion formation during light- and electron-induced isomerisation of azobenzene

    Computational design of metal-supported molecular switches: Transient ion formation during light- and electron-induced isomerisation of azobenzene

    R. J. Maurer and K. Reuter, J. Phys. Condens Matter, DOI:10.1088/1361-648X/aaf0e1 (2018), Invited Article

    "Using DFT and linear expansion Delta-Self-Consistent DFT excited-state calculations, we systematically analyse important design parameters that define successful light-induced molecular switching of azobenzene."


    Tracking Metal Electrodeposition Dynamics from Nucleation and Growth of a Single Atom to Crystalline Nanoparticle

    Tracking Metal Electrodeposition Dynamics from Nucleation and Growth of a Single Atom to Crystalline Nanoparticle

    H. E. M. Hussein, R. J. Maurer, H. Amari, J. J. P. Peters, L. Meng, R. Beanland, M. E. Newton, J. V. Macpherson, ACS Nano 12, pp. 7388-7396 (2018)

    "Identical Location Scanning Transmission Electron Microscopy and Density Functional Theory calculations give the first account of electrochemically-driven gold deposition with single-atom resolution."


    Structure and Stability of Molecular Crystals with Many Body Dispersion Inclusive Density Functional Tight Binding

    Structure and Stability of Molecular Crystals with Many Body Dispersion Inclusive Density Functional Tight Binding

    Majid Mortazavi, Jan Gerit Brandenburg, Reinhard J. Maurer, Alexandre Tkatchenko, J. Phys. Chem. Lett. 9, 399-405 (2018)

    "We show the ability of many-body-dispersion-inclusive tight-binding methodology to accurately predict the structure of polymorphic organic molecular crystals."


    Electron-Hole-Pair-Induced Vibrational Energy Relaxation of Rhenium Catalysts on Gold Surfaces

    Electron-Hole-Pair-Induced Vibrational Energy Relaxation of Rhenium Catalysts on Gold Surfaces

    Aimin Ge, Benjamin Rudshteyn, Jingyi Zhu, Reinhard J. Maurer, VIctor S. Batista, and Tianquan Lian, J. Phys. Chem. Lett. 9, 406-412 (2018)

    "Using a combination of time-resolved vibrational spectroscopy and Density Functional Theory, we study the vibrational relaxation mechanisms of a metal-adsorbed reduction catalyst."


    Mode specific electronic friction in dissociative chemisorption on metal surfaces: H2 on Ag(111)

    Mode specific electronic friction in dissociative chemisorption on metal surfaces: H2 on Ag(111)

    Reinhard J. Maurer, Bin Jiang, Hua Guo, John C. Tully, Phys. Rev. Lett. 118, 256001 (2017)

    "Using nonadiabatic ab-initio molecular dynamics, we study how electronic friction affects mode-dependent energy loss and reaction outcomes during dissociative chemisorption of molecular Hydrogen."


    Interpretation of X-ray Absorption Spectroscopy in the Presence of Surface Hybridisation

    Interpretation of X-ray Absorption Spectroscopy in the Presence of Surface Hybridisation

    Katharina Diller, Reinhard J. Maurer, Moritz Müller, Karsten Reuter, J. Chem. Phys. 146, 214701 (2017)

    Accurate ab-initio core-level spectroscopy simulations of surface-adsorbed molecules reveal the details of surface hybridization.


    Ab-initio tensorial electronic friction for molecules on metal surfaces: nonadiabatic vibrational relaxation

    Ab-initio tensorial electronic friction for molecules on metal surfaces: nonadiabatic vibrational relaxation

    Reinhard J. Maurer, Mikhail Askerka, Victor S. Batista, John C. Tully, Phys. Rev. B. 94, 115432 (2016)

    We present our efficient and robust ab-initio implementation of tensorial electronic friction and apply it to calculate vibrational lifetimes.


    Global structure search for molecules on surfaces: Efficient sampling with curvilinear coordinates

    Global structure search for molecules on surfaces: Efficient sampling with curvilinear coordinates

    Konstantin Krautgasser, Chiara Panosetti, Dennis Palagin, Karsten Reuter, Reinhard J. Maurer, J. Chem. Phys. 145, 084117 (2016)

    We extend our curvilinear coordinate global optimization method to efficiently sample adsorbate structures on surfaces.


    Switching of an Azobenzene-Tripod Molecule on Ag(111)

    Switching of an Azobenzene-Tripod Molecule on Ag(111)

    Katharina Scheil, Thiruvancheril G. Gopakumar, Julia Bahrenburg, Friedrich Temps, Reinhard J. Maurer, Karsten Reuter, Richard Berndt, J. Phys. Chem. Lett. 7, 2080-2084 (2016)

    We observe and interpret the mechanism of multistate switching of an Azobenzene Tripod on Ag(111) using STM, STS and Density Functional Theory.


    Adsorption structures and energetics of molecules on metal surfaces: Bridging experiment and theory

    Adsorption structures and energetics of molecules on metal surfaces: Bridging experiment and theory

    Reinhard J. Maurer, Victor G. Ruiz, Javier Camarillo-Cisneros, Wei Liu, Nicola Ferri, Karsten Reuter, Alexandre Tkatchenko, Prog. Surf. Sci. 91, 72-100 (2016)

    By reviewing experiment and calculation data for structures and energies, we compose a benchmark database for molecules on metal surfaces.


    Role of Tensorial Electronic Friction in Energy Transfer at Metal Surfaces

    Role of Tensorial Electronic Friction in Energy Transfer at Metal Surfaces

    Mikhail Askerka, Reinhard J. Maurer, Victor S. Batista, John C. Tully, Phys. Rev. Lett. 116, 217601 (2016)
    Editor’s Suggestion

    We use time-dependent perturbation theory to calculate the full electronic friction tensor and study its relevance in the simulation of dynamics at surfaces.


    Charge-Population Based Dispersion Interactions for Molecules and Materials

    Charge-Population Based Dispersion Interactions for Molecules and Materials

    Martin Stöhr, Georg S. Michelitsch, John C. Tully, Karsten Reuter, Reinhard J. Maurer, J. Chem. Phys., 144, 151101 (2016)

    A simple correlation between atomic polarizability and hybridization enables us to couple semi-empirical electronic structure methods with electron density-derived dispersion correction methods.


    Thermal and electronic fluctuations of flexible adsorbed molecules: Azobenzene on Ag(111)

    Thermal and electronic fluctuations of flexible adsorbed molecules: Azobenzene on Ag(111)

    Reinhard J. Maurer, Wei Liu, Igor Poltavsky, Thomas Stecher, Harald Oberhofer, Karsten Reuter, Alexandre Tkatchenko, Phys. Rev. Lett., 116, 146101 (2016)

    Ab Initio molecular dynamics simulation of the free energy of desorption reveals collective electronic and thermal fluctuations that define the finite-temperature energetics of complex adsorbates.


    Dynamics of Spatially Confined Bisphenol A Trimers in a Unimolecular Network on Ag(111)

    Dynamics of Spatially Confined Bisphenol A Trimers in a Unimolecular Network on Ag(111)

    Julian A. Lloyd, Anthoula C. Papageorgiou, Sybille Fischer, Seung Cheol Oh, Özge Saglam, Katharina Diller, David A. Duncan, Francesco Allegretti, Florian Klappenberger, Martin Stöhr, Reinhard J. Maurer, Karsten Reuter, Joachim Reichert, Johannes V. Barth, Nano Lett., 16, 1884-1889 (2016)

    A combination of STM, XPS, NEXAFS experiments, Density Functional Theory and Density Functional Tight-Binding simulations reveals interesting thermally-induced confined dynamics of adsorbates.


    Spin manipulation by creation of single-molecule radical cations

    Spin manipulation by creation of single-molecule radical cations

    S. Karan, N. Li, Y. Zhang, Y. He, I-P. Hong, H. Song, J.-T. Lü, Y. Wang, L. Peng, K. Wu, G. S. Michelitsch, R. J. Maurer, K. Diller, K. Reuter, A. Weissmann, and R. Berndt, Phys. Rev. Lett., 116, 027201 (2016)

    We investigate magnetic switching of all-trans-retinoic acid adsorbed on a Au(111) surface using Scanning Tunneling Microscopy and Density Functional Theory.


    Global materials structure search with chemically-motivated coordinates

    Global materials structure search with chemically-motivated coordinates

    C. Panosetti, K. Krautgasser, D. Palagin, K. Reuter, R. J. Maurer, Nano Lett., 15, 8044-8048 (2015)

    We define general purpose coordinates which facilitate computational structure search in cluster and material science.


    Interfacial charge rearrangement and intermolecular interactions: Density-functional theory study of free-base porphine adsorbed on Ag(111) and Cu(111)

    Interfacial charge rearrangement and intermolecular interactions: Density-functional theory study of free-base porphine adsorbed on Ag(111) and Cu(111)

    M. Müller, K. Diller, R. J. Maurer, K. Reuter, J. Chem. Phys., 144, 024701 (2016)

    We study the interactions and the self-assembly behaviour of Porphine on Ag(111) and Cu(111). We find significant substrate-mediated, and negligible direct lateral interactions.


    Coverage-Driven Dissociation of Azobenzene on Cu(111): A Route Towards Defined Surface Functionalization

    Coverage-Driven Dissociation of Azobenzene on Cu(111): A Route Towards Defined Surface Functionalization

    M. Willenbockel, R. J. Maurer, C. Bronner, M. Schulze, B. Stadtmüller, S. Soubatch, P. Tegeder, K. Reuter, F. S. Tautz, Chem. Commun., 51, 15324-15327 (2015)

    Using X-ray Photoelectron Spectroscopy, X-ray Standing Waves and Density Functional Theory we discover a novel route towards surface functionalization by coverage-driven dissociation of Azobenzene on Cu(111)


    Thiolate-Bonded Self-Assembled Monolayers on Ni(111): Bonding Strength, Structure and Stability

    Thiolate-Bonded Self-Assembled Monolayers on Ni(111): Bonding Strength, Structure and Stability

    F. Blobner, P. N. Abufager, R. Han, J. Bauer, D. A. Duncan, R. J. Maurer, K. Reuter, P. Feulner, F. Allegretti, J. Phys. Chem. C., 119, 15455-15468 (2015)

    Using X-ray Photoelectron Spectroscopy, NEXAFS and Density Functional Theory we identify the insufficient stability of halogenated self-assembled monolayers on a Ni(111) surface


    Many Body Dispersion Effects in the Binding of Adsorbates on Metal Surfaces

    Many Body Dispersion Effects in the Binding of Adsorbates on Metal Surfaces

    R. J. Maurer, V. Ruiz, A. Tkatchenko, J. Chem. Phys., 143, 102808 (2015)

    We study the effect of many body dispersion on the geometry and energetics of atoms, molecules and nanostructures adsorbed to a metal surface and find a ubiquitous importance of many body effects to correctly describe adsorbates.


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