List of works - Harald Oberhofer

Aspects of semiconductivity in soft, porous metal-organic framework crystals

scientific article published on 01 July 2019

Atomic structures and orbital energies of 61,489 crystal-forming organic molecules

scientific article published on 18 February 2020

Biased sampling of nonequilibrium trajectories: can fast switching simulations outperform conventional free energy calculation methods?

scientific article published in April 2005

Charge Transport in Molecular Materials: An Assessment of Computational Methods.

scientific article

Charge constrained density functional molecular dynamics for simulation of condensed phase electron transfer reactions

scientific article published on 01 August 2009

Chemical activity of thin oxide layers: strong interactions with the support yield a new thin-film phase of ZnO.

scientific article published on 17 September 2013

Comment on "A centroid molecular dynamics study of liquid para hydrogen and ortho deuterium" [J. Chem. Phys. 121, 6412 (2004)].

scientific article published in February 2005

Correction to "Inapplicability of Electron-Hopping Models for the Organic Semiconductor Phenyl-C61-butyric Acid Methyl Ester (PCBM)".

scientific article published on 29 July 2014

Critical analysis of fragment-orbital DFT schemes for the calculation of electronic coupling values ⬇️

scientific article published on 01 February 2016

Efficient Implicit Solvation Method for Full Potential DFT.

scientific article published on 14 September 2017

Efficient extraction of free energy profiles from nonequilibrium experiments

scientific article published on 01 August 2009

Electronic coupling matrix elements from charge constrained density functional theory calculations using a plane wave basis set

scientific article published on 01 December 2010

Electronic couplings for molecular charge transfer: benchmarking CDFT, FODFT and FODFTB against high-level ab initio calculations. II.

scientific article published on June 2015

Electronic couplings for molecular charge transfer: benchmarking CDFT, FODFT, and FODFTB against high-level ab initio calculations

scientific article published on 01 March 2014

Embedded-cluster calculations in a numeric atomic orbital density-functional theory framework. ⬇️

scientific article published in July 2014

Equilibrium free energies from fast-switching trajectories with large time steps.

scientific article published in January 2006

Erratum: "Electronic couplings for molecular charge transfer: Benchmarking CDFT, FODFT, and FODFTB against high-level ab initio calculations" [J. Chem. Phys. 140, 104105 (2014)]

scientific article published on 01 March 2015

First-principles thermodynamic screening approach to photo-catalytic water splitting with co-catalysts.

scientific article

Formation and stability of small polarons at the lithium-terminated Li4Ti5O12 (LTO) (111) surface

scientific article published on 01 October 2020

Function-Space-Based Solution Scheme for the Size-Modified Poisson-Boltzmann Equation in Full-Potential DFT. ⬇️

scientific article

Gas-phase formation of large neutral alkaline-earth metal tryptophan complexes.

scientific article

Genarris: Random generation of molecular crystal structures and fast screening with a Harris approximation

scientific article published on 01 June 2018

Generalized molecular solvation in non-aqueous solutions by a single parameter implicit solvation scheme

scientific article published on 01 January 2019

Improved Projection-Operator Diabatization Schemes for the Calculation of Electronic Coupling Values

scientific article published on 10 November 2020

Insight into the mechanism of the Ru2+-Ru3+ electron self-exchange reaction from quantitative rate calculations

scientific article published on 01 May 2010

Intricacies of DFT+U, Not Only in a Numeric Atom Centered Orbital Framework

scientific article published on 20 February 2019

Knowledge discovery through chemical space networks: the case of organic electronics

scientific article published on 07 March 2019

Mobile Small Polarons Qualitatively Explain Conductivity in Lithium Titanium Oxide Battery Electrodes

scientific article published on 17 March 2020

On the Inapplicability of Electron-Hopping Models for the Organic Semiconductor Phenyl-C61-butyric Acid Methyl Ester (PCBM).

scientific article published on 13 March 2013

Perspective: On the active site model in computational catalyst screening

scientific article published on January 2017

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

scientific article published in June 2015

Piecewise Multipole-Expansion Implicit Solvation for Arbitrarily Shaped Molecular Solutes

scientific article published on 22 December 2021

Prediction of reorganization free energies for biological electron transfer: a comparative study of Ru-modified cytochromes and a 4-helix bundle protein

scientific article published on 5 November 2010

Proton Transfer Drives Protein Radical Formation in Helicobacter pylori Catalase but Not in Penicillium vitale Catalase

scientific article published on 07 March 2011

Revisiting electronic couplings and incoherent hopping models for electron transport in crystalline C60 at ambient temperatures

scientific article published on 03 August 2012

Single molecule pulling with large time steps

scientific article published on 6 June 2007

Surface Adsorption Energetics Studied with "Gold Standard" Wavefunction Based Ab Initio Methods: Small Molecule Binding to TiO2(110).

scientific article

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

scientific article published on 8 April 2016

Toward First-Principles-Level Polarization Energies in Force Fields: A Gaussian Basis for the Atom-Condensed Kohn-Sham Method

scientific article published on 05 July 2019

Towards a transferable design of solid-state embedding models on the example of a rutile TiO2 (110) surface

scientific article published on 01 November 2019

Transferable ionic parameters for first-principles Poisson-Boltzmann solvation calculations: Neutral solutes in aqueous monovalent salt solutions.

scientific article published on April 2017

Virtual Screening for High Carrier Mobility in Organic Semiconductors.

scientific article

List of works by Harald Oberhofer

Aspects of semiconductivity in soft, porous metal-organic framework crystals

Atomic structures and orbital energies of 61,489 crystal-forming organic molecules

Biased sampling of nonequilibrium trajectories: can fast switching simulations outperform conventional free energy calculation methods?

Charge Transport in Molecular Materials: An Assessment of Computational Methods.

Charge constrained density functional molecular dynamics for simulation of condensed phase electron transfer reactions

Chemical activity of thin oxide layers: strong interactions with the support yield a new thin-film phase of ZnO.

Comment on "A centroid molecular dynamics study of liquid para hydrogen and ortho deuterium" [J. Chem. Phys. 121, 6412 (2004)].

Correction to "Inapplicability of Electron-Hopping Models for the Organic Semiconductor Phenyl-C61-butyric Acid Methyl Ester (PCBM)".

Critical analysis of fragment-orbital DFT schemes for the calculation of electronic coupling values ⬇️

Efficient Implicit Solvation Method for Full Potential DFT.

Efficient extraction of free energy profiles from nonequilibrium experiments

Electronic coupling matrix elements from charge constrained density functional theory calculations using a plane wave basis set

Electronic couplings for molecular charge transfer: benchmarking CDFT, FODFT and FODFTB against high-level ab initio calculations. II.

Electronic couplings for molecular charge transfer: benchmarking CDFT, FODFT, and FODFTB against high-level ab initio calculations

Embedded-cluster calculations in a numeric atomic orbital density-functional theory framework. ⬇️

Equilibrium free energies from fast-switching trajectories with large time steps.

Erratum: "Electronic couplings for molecular charge transfer: Benchmarking CDFT, FODFT, and FODFTB against high-level ab initio calculations" [J. Chem. Phys. 140, 104105 (2014)]

First-principles thermodynamic screening approach to photo-catalytic water splitting with co-catalysts.

Formation and stability of small polarons at the lithium-terminated Li4Ti5O12 (LTO) (111) surface

Function-Space-Based Solution Scheme for the Size-Modified Poisson-Boltzmann Equation in Full-Potential DFT. ⬇️

Gas-phase formation of large neutral alkaline-earth metal tryptophan complexes.

Genarris: Random generation of molecular crystal structures and fast screening with a Harris approximation

Generalized molecular solvation in non-aqueous solutions by a single parameter implicit solvation scheme

Improved Projection-Operator Diabatization Schemes for the Calculation of Electronic Coupling Values

Insight into the mechanism of the Ru2+-Ru3+ electron self-exchange reaction from quantitative rate calculations

Intricacies of DFT+U, Not Only in a Numeric Atom Centered Orbital Framework

Knowledge discovery through chemical space networks: the case of organic electronics

Mobile Small Polarons Qualitatively Explain Conductivity in Lithium Titanium Oxide Battery Electrodes

On the Inapplicability of Electron-Hopping Models for the Organic Semiconductor Phenyl-C61-butyric Acid Methyl Ester (PCBM).

Perspective: On the active site model in computational catalyst screening

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

Piecewise Multipole-Expansion Implicit Solvation for Arbitrarily Shaped Molecular Solutes

Prediction of reorganization free energies for biological electron transfer: a comparative study of Ru-modified cytochromes and a 4-helix bundle protein

Proton Transfer Drives Protein Radical Formation in Helicobacter pylori Catalase but Not in Penicillium vitale Catalase

Revisiting electronic couplings and incoherent hopping models for electron transport in crystalline C60 at ambient temperatures

Single molecule pulling with large time steps

Surface Adsorption Energetics Studied with "Gold Standard" Wavefunction Based Ab Initio Methods: Small Molecule Binding to TiO2(110).

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

Toward First-Principles-Level Polarization Energies in Force Fields: A Gaussian Basis for the Atom-Condensed Kohn-Sham Method

Towards a transferable design of solid-state embedding models on the example of a rutile TiO2 (110) surface

Transferable ionic parameters for first-principles Poisson-Boltzmann solvation calculations: Neutral solutes in aqueous monovalent salt solutions.

Virtual Screening for High Carrier Mobility in Organic Semiconductors.