List of works - Thomas D. Kühne

"On-The-Fly" Calculation of the Vibrational Sum-Frequency Generation Spectrum at the Air-Water Interface

scientific article published on 28 August 2020

"On-the-fly" coupled cluster path-integral molecular dynamics: impact of nuclear quantum effects on the protonated water dimer

scientific article published on 01 June 2015

A High-Rate Two-Dimensional Polyarylimide Covalent Organic Framework Anode for Aqueous Zn-Ion Energy Storage Devices

scientific article published on 09 November 2020

Ab initioquality neural-network potential for sodium

scholarly article in Physical Review B, vol. 81 no. 18, May 2010

Accessing the Accuracy of Density Functional Theory through Structure and Dynamics of the Water-Air Interface

scientific article published on 13 August 2019

An efficient and accurate decomposition of the Fermi operator

scientific article published on 14 July 2008

Assessing the accuracy of improved force-matched water models derived from Ab initio molecular dynamics simulations

scientific article published on 27 May 2016

Correction: "On-the-fly" coupled cluster path-integral molecular dynamics: impact of nuclear quantum effects on the protonated water dimer

scientific article published in July 2015

Covalency of hydrogen bonds in liquid water can be probed by proton nuclear magnetic resonance experiments

scientific article

Diffusion of Alkali Metals in Polycrystalline CuInSe2 and Their Role in the Passivation of Grain Boundaries.

scientific article published on 9 April 2019

Efficient "on-the-fly" calculation of Raman spectra from ab-initio molecular dynamics: Application to hydrophobic/hydrophilic solutes in bulk water

scientific article published on 24 September 2015

Efficient PAW-based bond strength analysis for understanding the In/Si(111)(8 × 2) - (4 × 1) phase transition

scientific article

Efficient and Accurate Car-Parrinello-like Approach to Born-Oppenheimer Molecular Dynamics

scientific article (publication date: 5 February 2007)

Electrochemical N2 Reduction to Ammonia Using Single Au/Fe Atoms Supported on Nitrogen-Doped Porous Carbon

scientific article published on 23 September 2020

Electronic signature of the instantaneous asymmetry in the first coordination shell of liquid water

scientific article published in Nature Communications

Energy transfer within the hydrogen bonding network of water following resonant terahertz excitation

scientific article published on 24 April 2020

Enhancement of the local asymmetry in the hydrogen bond network of liquid water by an ultrafast electric field pulse

scientific article published on 10 July 2019

Equation of state of atomic solid hydrogen by stochastic many-body wave function methods

scientific article published on 01 November 2020

Erratum: “Predicting the stability of surface phases of molybdenum selenides” [Appl. Phys. Lett. 104, 061605 (2014)]

scholarly article published in Applied Physics Letters

Evidence for the existence of Li2S2 clusters in lithium-sulfur batteries: ab initio Raman spectroscopy simulation

article

Experimental and Theoretical High Energy Resolution Hard X-ray Absorption and Emission Spectroscopy on Biomimetic Cu2S2 Complexes

scientific article published on 12 April 2019

Foraging on the potential energy surface: a swarm intelligence-based optimizer for molecular geometry

scientific article published in November 2012

Graphite-diamond phase coexistence study employing a neural-network mapping of theab initiopotential energy surface

scholarly article in Physical Review B, vol. 81 no. 10, March 2010

High-pressure hydrogen sulfide by diffusion quantum Monte Carlo ⬇️

scientific article

Hybrid-Functional Calculations on the Incorporation of Na and K Impurities into the CuInSe2 and CuIn5Se8 Solar-Cell Materials

Impact of finite-temperature and condensed-phase effects on theoretical X-ray absorption spectra of transition metal complexes

article

In silico investigation of Cu(In,Ga)Se2-based solar cells

scientific article published on 25 November 2020

Influence of the exchange and correlation functional on the structure of amorphous InSb and In3SbTe2 compounds.

scientific article

Insights into Intrinsic Defects and the Incorporation of Na and K in the Cu2ZnSnSe4 Thin-Film Solar Cell Material from Hybrid-Functional Calculations

Microscopic Origins of the Anomalous Melting Behavior of Sodium under High Pressure

scientific article published on 13 March 2012

Microscopic properties of liquid water from combined ab initio molecular dynamics and energy decomposition studies

scientific article published on 09 August 2013

Nature of the asymmetry in the hydrogen-bond networks of hexagonal ice and liquid water

scientific article published on 19 February 2014

New Insights into the Structure of the Vapor/Water Interface from Large-Scale First-Principles Simulations

scientific article published on 30 December 2010

Nuclear quantum effects induce metallization of dense solid molecular hydrogen.

scientific article published on 8 November 2017

Nuclear quantum effects on the vibrational dynamics of liquid water

scientific article published on 01 March 2018

Nucleation mechanism for the direct graphite-to-diamond phase transition

scientific article published on 24 July 2011

On the Hydrogen Bond Strength and Vibrational Spectroscopy of Liquid Water

scientific article published in Scientific Reports

On the Possibility of Helium Adsorption in Nitrogen Doped Graphitic Materials

scientific article published on 02 April 2020

On the absolute thermodynamics of water from computer simulations: a comparison of first-principles molecular dynamics, reactive and empirical force fields

scientific article

On the role of interfacial hydrogen bonds in "on-water" catalysis ⬇️

scientific article published in December 2014

Opposing Electronic and Nuclear Quantum Effects on Hydrogen Bonds in H2 O and D2 O

scientific article published on 10 September 2019

Optimal calculation of the pair correlation function for an orthorhombic system

scientific article

Predicting the stability of surface phases of molybdenum selenides

scholarly article by Guido Roma et al published 10 February 2014 in Applied Physics Letters

Proton transfer through the water gossamer.

scientific article published on 18 July 2013

Quantum ring-polymer contraction method: Including nuclear quantum effects at no additional computational cost in comparison to ab initio molecular dynamics ⬇️

Rational design of transparent p-type conducting non-oxide materials from high-throughput calculations

Second generation Car-Parrinello molecular dynamics

article by Thomas D. Kühne published July 2014 in Wiley Interdisciplinary Reviews: Computational Molecular Science

Self-consistent field theory based molecular dynamics with linear system-size scaling

scientific article published in April 2014

Sign problem of the fermionic shadow wave function. ⬇️

scientific article

Static and Dynamical Properties of Liquid Water from First Principles by a Novel Car-Parrinello-like Approach

scientific article published on 9 January 2009

Structure and Dynamics of the Instantaneous Water/Vapor Interface Revisited by Path-Integral and Ab Initio Molecular Dynamics Simulations ⬇️

scientific article published on 23 July 2015

Superionic Conduction in Substoichiometric LiAl Alloy: An Ab Initio Study

scientific article published in Physical Review Letters

Surface tension of ab initio liquid water at the water-air interface

scientific article published in May 2016

The effect of Ag, Pb and Bi impurities on grain boundary sliding and intergranular decohesion in Copper

Tumbling with a limp: local asymmetry in water's hydrogen bond network and its consequences

scientific article published on 07 April 2020

Vibrational Spectroscopy and Dynamics of Water.

scientific article published on 20 April 2016

Vibrational dynamics in lead halide hybrid perovskites investigated by Raman spectroscopy

scientific article published on 01 March 2020

Water structure near the surface of Weyl semimetals as catalysts in photocatalytic proton reduction

scientific article published on 12 May 2020

List of works by Thomas D. Kühne

"On-The-Fly" Calculation of the Vibrational Sum-Frequency Generation Spectrum at the Air-Water Interface

"On-the-fly" coupled cluster path-integral molecular dynamics: impact of nuclear quantum effects on the protonated water dimer

A High-Rate Two-Dimensional Polyarylimide Covalent Organic Framework Anode for Aqueous Zn-Ion Energy Storage Devices

Ab initioquality neural-network potential for sodium

Accessing the Accuracy of Density Functional Theory through Structure and Dynamics of the Water-Air Interface

An efficient and accurate decomposition of the Fermi operator

Assessing the accuracy of improved force-matched water models derived from Ab initio molecular dynamics simulations

Correction: "On-the-fly" coupled cluster path-integral molecular dynamics: impact of nuclear quantum effects on the protonated water dimer

Covalency of hydrogen bonds in liquid water can be probed by proton nuclear magnetic resonance experiments

Diffusion of Alkali Metals in Polycrystalline CuInSe2 and Their Role in the Passivation of Grain Boundaries.

Efficient "on-the-fly" calculation of Raman spectra from ab-initio molecular dynamics: Application to hydrophobic/hydrophilic solutes in bulk water

Efficient PAW-based bond strength analysis for understanding the In/Si(111)(8 × 2) - (4 × 1) phase transition

Efficient and Accurate Car-Parrinello-like Approach to Born-Oppenheimer Molecular Dynamics

Electrochemical N2 Reduction to Ammonia Using Single Au/Fe Atoms Supported on Nitrogen-Doped Porous Carbon

Electronic signature of the instantaneous asymmetry in the first coordination shell of liquid water

Energy transfer within the hydrogen bonding network of water following resonant terahertz excitation

Enhancement of the local asymmetry in the hydrogen bond network of liquid water by an ultrafast electric field pulse

Equation of state of atomic solid hydrogen by stochastic many-body wave function methods

Erratum: “Predicting the stability of surface phases of molybdenum selenides” [Appl. Phys. Lett. 104, 061605 (2014)]

Evidence for the existence of Li2S2 clusters in lithium-sulfur batteries: ab initio Raman spectroscopy simulation

Experimental and Theoretical High Energy Resolution Hard X-ray Absorption and Emission Spectroscopy on Biomimetic Cu2S2 Complexes

Foraging on the potential energy surface: a swarm intelligence-based optimizer for molecular geometry

Graphite-diamond phase coexistence study employing a neural-network mapping of theab initiopotential energy surface

High-pressure hydrogen sulfide by diffusion quantum Monte Carlo ⬇️

Hybrid-Functional Calculations on the Incorporation of Na and K Impurities into the CuInSe2 and CuIn5Se8 Solar-Cell Materials

Impact of finite-temperature and condensed-phase effects on theoretical X-ray absorption spectra of transition metal complexes

In silico investigation of Cu(In,Ga)Se2-based solar cells

Influence of the exchange and correlation functional on the structure of amorphous InSb and In3SbTe2 compounds.

Insights into Intrinsic Defects and the Incorporation of Na and K in the Cu2ZnSnSe4 Thin-Film Solar Cell Material from Hybrid-Functional Calculations

Microscopic Origins of the Anomalous Melting Behavior of Sodium under High Pressure

Microscopic properties of liquid water from combined ab initio molecular dynamics and energy decomposition studies

Nature of the asymmetry in the hydrogen-bond networks of hexagonal ice and liquid water

New Insights into the Structure of the Vapor/Water Interface from Large-Scale First-Principles Simulations

Nuclear quantum effects induce metallization of dense solid molecular hydrogen.

Nuclear quantum effects on the vibrational dynamics of liquid water

Nucleation mechanism for the direct graphite-to-diamond phase transition

On the Hydrogen Bond Strength and Vibrational Spectroscopy of Liquid Water

On the Possibility of Helium Adsorption in Nitrogen Doped Graphitic Materials

On the absolute thermodynamics of water from computer simulations: a comparison of first-principles molecular dynamics, reactive and empirical force fields

On the role of interfacial hydrogen bonds in "on-water" catalysis ⬇️

Opposing Electronic and Nuclear Quantum Effects on Hydrogen Bonds in H2 O and D2 O

Optimal calculation of the pair correlation function for an orthorhombic system

Predicting the stability of surface phases of molybdenum selenides

Proton transfer through the water gossamer.

Quantum ring-polymer contraction method: Including nuclear quantum effects at no additional computational cost in comparison to ab initio molecular dynamics ⬇️

Rational design of transparent p-type conducting non-oxide materials from high-throughput calculations

Second generation Car-Parrinello molecular dynamics

Self-consistent field theory based molecular dynamics with linear system-size scaling

Sign problem of the fermionic shadow wave function. ⬇️

Static and Dynamical Properties of Liquid Water from First Principles by a Novel Car-Parrinello-like Approach

Structure and Dynamics of the Instantaneous Water/Vapor Interface Revisited by Path-Integral and Ab Initio Molecular Dynamics Simulations ⬇️

Superionic Conduction in Substoichiometric LiAl Alloy: An Ab Initio Study

Surface tension of ab initio liquid water at the water-air interface

The effect of Ag, Pb and Bi impurities on grain boundary sliding and intergranular decohesion in Copper

Tumbling with a limp: local asymmetry in water's hydrogen bond network and its consequences

Vibrational Spectroscopy and Dynamics of Water.

Vibrational dynamics in lead halide hybrid perovskites investigated by Raman spectroscopy

Water structure near the surface of Weyl semimetals as catalysts in photocatalytic proton reduction