List of works - Reinhard J Maurer

A deep neural network for molecular wave functions in quasi-atomic minimal basis representation

scientific article published on 01 July 2020

Adhesion, forces and the stability of interfaces

scientific article published on 11 January 2019

Adsorption of glucose, cellobiose, and cellotetraose onto cellulose model surfaces

scientific article published on 18 July 2014

Applications in catalysis, photochemistry, and photodetection: general discussion

scientific article published on 15 May 2019

Assessing computationally efficient isomerization dynamics: ΔSCF density-functional theory study of azobenzene molecular switching

scientific article published on 01 December 2011

Bistability Loss as a Key Feature in Azobenzene (Non‐)Switching on Metal Surfaces ⬇️

scientific article published on October 24, 2012

Broken symmetry of an adsorbed molecular switch determined by scanning tunneling spectroscopy.

scientific article published on 6 September 2013

Communication: Charge-population based dispersion interactions for molecules and materials ⬇️

scientific article published on 01 April 2016

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

scientific article published on 14 November 2018

Coverage-driven dissociation of azobenzene on Cu(111): a route towards defined surface functionalization

scientific article published on 01 October 2015

DFTB+, a software package for efficient approximate density functional theory based atomistic simulations

scientific article published on 01 March 2020

Dissipative tunneling rates through the incorporation of first-principles electronic friction in instanton rate theory. II. Benchmarks and applications

scientific article published in 2022

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

scientific article published on 5 February 2016

Dynamics of hot electron generation in metallic nanostructures: general discussion

scientific article published on 16 May 2019

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

scientific article published on 11 December 2017

Emerging opportunities and future directions: general discussion

scientific article published on 01 December 2019

Erratum: Role of Tensorial Electronic Friction in Energy Transfer at Metal Surfaces [Phys. Rev. Lett. 116, 217601 (2016)].

scientific article published on 8 August 2017

Erratum: “DFTB+, a software package for efficient approximate density functional theory based atomistic simulations” [J. Chem. Phys. 152, 124101 (2020)]

correction of a scholarly article

Excited-state potential-energy surfaces of metal-adsorbed organic molecules from linear expansion Δ-self-consistent field density-functional theory (ΔSCF-DFT) ⬇️

scientific article published on July 7, 2013

Global Materials Structure Search with Chemically Motivated Coordinates.

scientific article

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

scientific article published in August 2016

Highly concentrated emulsified microemulsions as solvent-free plant protection formulations

scientific article published on 25 July 2012

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

scientific article published on 01 May 2019

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

scientific article published on 08 November 2018

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

scientific article published in January 2016

Interpretation of x-ray absorption spectroscopy in the presence of surface hybridization

scientific article published on June 2017

Long-range dispersion-inclusive machine learning potentials for structure search and optimization of hybrid organic–inorganic interfaces

scientific article published in 2022

Many-body dispersion effects in the binding of adsorbates on metal surfaces ⬇️

scientific article published on September 2015

Mode Specific Electronic Friction in Dissociative Chemisorption on Metal Surfaces: H_{2} on Ag(111)

scientific article published on 23 June 2017

NQCDynamics.jl: A Julia package for nonadiabatic quantum classical molecular dynamics in the condensed phase

scientific article published in 2022

New materials for hot electron generation: general discussion

scientific article published on 15 May 2019

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

scientific article published on 09 January 2019

Photoswitching in nanoporous, crystalline solids: an experimental and theoretical study for azobenzene linkers incorporated in MOFs.

scientific article published in June 2015

Role of Tensorial Electronic Friction in Energy Transfer at Metal Surfaces ⬇️

scientific article published on 25 May 2016

Solvation of carbon nanotubes by aniline calculated with density functional tight binding

scientific article published on 17 June 2010

Spin Manipulation by Creation of Single-Molecule Radical Cations. ⬇️

scientific article published on 15 January 2016

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

scientific article published on 3 January 2018

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

scientific article published on 20 May 2016

Symmetry-Adapted High Dimensional Neural Network Representation of Electronic Friction Tensor of Adsorbates on Metals

scientific article published on 25 November 2019

Temperature-dependent templated growth of porphine thin films on the (111) facets of copper and silver. ⬇️

scientific article published in October 2014

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

scientific article

Theory of hot electrons: general discussion

scientific article published on 01 May 2019

Thermal and Electronic Fluctuations of Flexible Adsorbed Molecules: Azobenzene on Ag(111). ⬇️

scientific article published on 8 April 2016

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

scientific article published on 3 July 2018

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

scientific article published on 15 November 2019

Zero-point energy and tunnelling: general discussion

scientific article published on 01 December 2019

List of works by Reinhard J Maurer

A deep neural network for molecular wave functions in quasi-atomic minimal basis representation

Adhesion, forces and the stability of interfaces

Adsorption of glucose, cellobiose, and cellotetraose onto cellulose model surfaces

Applications in catalysis, photochemistry, and photodetection: general discussion

Assessing computationally efficient isomerization dynamics: ΔSCF density-functional theory study of azobenzene molecular switching

Bistability Loss as a Key Feature in Azobenzene (Non‐)Switching on Metal Surfaces ⬇️

Broken symmetry of an adsorbed molecular switch determined by scanning tunneling spectroscopy.

Communication: Charge-population based dispersion interactions for molecules and materials ⬇️

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

Coverage-driven dissociation of azobenzene on Cu(111): a route towards defined surface functionalization

DFTB+, a software package for efficient approximate density functional theory based atomistic simulations

Dissipative tunneling rates through the incorporation of first-principles electronic friction in instanton rate theory. II. Benchmarks and applications

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

Dynamics of hot electron generation in metallic nanostructures: general discussion

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

Emerging opportunities and future directions: general discussion

Erratum: Role of Tensorial Electronic Friction in Energy Transfer at Metal Surfaces [Phys. Rev. Lett. 116, 217601 (2016)].

Erratum: “DFTB+, a software package for efficient approximate density functional theory based atomistic simulations” [J. Chem. Phys. 152, 124101 (2020)]

Excited-state potential-energy surfaces of metal-adsorbed organic molecules from linear expansion Δ-self-consistent field density-functional theory (ΔSCF-DFT) ⬇️

Global Materials Structure Search with Chemically Motivated Coordinates.

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

Highly concentrated emulsified microemulsions as solvent-free plant protection formulations

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 H from Ag(111): the interplay between mode-specific electronic friction and the potential energy landscape

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

Interpretation of x-ray absorption spectroscopy in the presence of surface hybridization

Long-range dispersion-inclusive machine learning potentials for structure search and optimization of hybrid organic–inorganic interfaces

Many-body dispersion effects in the binding of adsorbates on metal surfaces ⬇️

Mode Specific Electronic Friction in Dissociative Chemisorption on Metal Surfaces: H_{2} on Ag(111)

NQCDynamics.jl: A Julia package for nonadiabatic quantum classical molecular dynamics in the condensed phase

New materials for hot electron generation: general discussion

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

Photoswitching in nanoporous, crystalline solids: an experimental and theoretical study for azobenzene linkers incorporated in MOFs.

Role of Tensorial Electronic Friction in Energy Transfer at Metal Surfaces ⬇️

Solvation of carbon nanotubes by aniline calculated with density functional tight binding

Spin Manipulation by Creation of Single-Molecule Radical Cations. ⬇️

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

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

Symmetry-Adapted High Dimensional Neural Network Representation of Electronic Friction Tensor of Adsorbates on Metals

Temperature-dependent templated growth of porphine thin films on the (111) facets of copper and silver. ⬇️

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

Theory of hot electrons: general discussion

Thermal and Electronic Fluctuations of Flexible Adsorbed Molecules: Azobenzene on Ag(111). ⬇️

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

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

Zero-point energy and tunnelling: general discussion