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., in press (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
Aimin Ge, Benjamin Rudshteyn, Jingyi Zhu, Reinhard J. Maurer, VIctor S. Batista, and Tianquan Lian, J. Phys. Chem. Lett., in press (2017)
"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)
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
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
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
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)
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
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
Mikhail Askerka, Reinhard J. Maurer, Victor S. Batista, John C. Tully, Phys. Rev. Lett. 116, 217601 (2016)
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
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)
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)
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
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
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)
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
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
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
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.
Photoswitching in nanoporous, crystalline solids: an experimental and theoretical study for azobenzene linkers incorporated in MOFs
Z. Wang, L. Heinke, J. Jelic, M. Cakici, M. Dommaschk, R. J. Maurer, H. Oberhofer, S. Grosjean, R. Herges, S. Bräse, K. Reuter, C. Wöll, Phys. Chem. Chem. Phys. 17, 14582-14587 (2015)
Using Density-Functional Theory we identify the reasons for switching or non-switching of azobenzene linkers in metal-organic frameworks
Temperature-dependent templated growth of porphine thin films on the (111) facets of copper and silver
K. Diller, F. Klappenberger, F. Allegretti, A. C. Papagergiou, S. Fischer, D. A. Duncan, R. J. Maurer, J. A. Lloyd, S. Cheol Oh, K. Reuter, J. V. Barth, J. Chem. Phys. 141, 144703 (2014)
Using X-ray photoelectron spectroscopy, NEXAFS and Density Functional Theory we show the coverage dependent adlayer structure of porphine films
Adsorption of Glucose, Cellobiose, and Cellotetraose onto Cellulose Model Surfaces
J. Hoja, R. J. Maurer, A. F. Sax, J. Phys. Chem. B 118, 9017-9027(2014)
We analyse the interplay of dispersion and hydrogen bonding interactions of small carbohydrates on cellulose surfaces
X-ray standing wave simulations based on Fourier vector analysis as a method to retrieve complex molecular adsorption geometries
G. Mercurio, R. J. Maurer, S. Hagen, F. Leyssner, J. Meyer, P. Tegeder, S. Soubatch, K. Reuter, F. S. Tautz, Front. Phys 2, 2 (2014)
An analysis method of x-ray standing wave data that enables the detailed adsorption geometry of large, complex adsorbates to be retrieved
Broken Symmetry of an Adsorbed Molecular Switch Determined by Scanning Tunneling Spectroscopy
T. G. Gopakumar, T. Davran-Candan, J. Bahrenburg, R. J. Maurer, F. Temps, K. Reuter, R. Berndt, Angew. Chem. Int. Ed. 52, 11007-11010 (2013)
Using STM and DFT we investigate the reasons for electronic state splitting for an adsorbed molecular switch
Quantification of finite-temperature effects on adsorption geometries of π-conjugated molecules: Azobenzene/Ag(111)
G. Mercurio, R. J. Maurer, W. Liu, S. Hagen, F. Leyssner, P. Tegeder, J. Meyer, A. Tkatchenko, S. Soubatch, K. Reuter, F. S. Tautz, Phys. Rev. B 88, 035421 (2013)
We obtain the adsorption structure of Azobenzene on Ag(111) with simulation and experiment by accounting for anharmonic temperature effects
Excited-state potential-energy surfaces of metal-adsorbed organic molecules from linear expansion Δ-self-consistent field density-functional theory (ΔSCF-DFT)
R. J. Maurer, K. Reuter, J. Chem. Phys. 139, 014708 (2013)
We implement and test a method to efficiently calculate excited states of organic molecules on metal surfaces.
Molecular simulation of surface reorganization and wetting in crystalline cellulose I and II
R. J. Maurer, A. F.. Sax, V. Ribitsch, Cellulose 20, 25-42 (2013)
Reconstruction and wetting of cellulose strongly modifies the hydrogen bonding network
Bistability Loss as a Key Feature in Azobenzene (Non-)Switching on Metal Surfaces
R. J. Maurer, K. Reuter, Angew. Chem. Int. Ed. 51, 12009-12011(2012)
We identify the reason for loss of switching function on metal surfaces as loss of stability
Assessing computationally efficient isomerization dynamics: ΔSCF density-functional theory study of azobenzene molecular switching
R. J. Maurer, K. Reuter, J. Chem. Phys. 135, 224303 (2011)
Proving the ability of the ΔSCF method to describe azobenzene cis-trans switching
Molecular Dynamics of cellulose crystal surfaces with ChemShell
R. J. Maurer, A. F. Sax, Procedia Comput. Sci. 1, 1149-1154 (2010)
Studying the reconstruction of cellulose crystal surfaces with the ChemShell package
Solvation of carbon nanotubes by aniline calculated with density functional tight binding
Reinhard J. Maurer, Alexander F. Sax, Phys. Chem. Chem. Phys. 12, 9893-9899 (2010)
A study of carbon nanotube solubility in aniline using DFTB shows the reason for poor nanotube solubility.