List of works - Kristian Sommer Thygesen

A Protocol for Fast Prediction of Electronic and Optical Properties of Donor-Acceptor Polymers Using Density Functional Theory and the Tight-Binding Method

scientific article published on 31 May 2019

A library of ab initio Raman spectra for automated identification of 2D materials

scientific article published on 15 June 2020

Ab initio calculations of the electronic properties of polypyridine transition metal complexes and their adsorption on metal surfaces in the presence of solvent and counterions.

scientific article published on 12 July 2011

Ab initiononequilibrium quantum transport and forces with the real-space projector augmented wave method

scientific article published on 27 April 2012

Accurate Ground-State Energies of Solids and Molecules from Time-Dependent Density-Functional Theory ⬇️

scientific article published on 21 May 2014

Acoustic phonon limited mobility in two-dimensional semiconductors: Deformation potential and piezoelectric scattering in monolayer MoS2from first principles

scientific article published on 19 June 2013

Adiabatic-connection fluctuation-dissipation DFT for the structural properties of solids-The renormalized ALDA and electron gas kernels ⬇️

scientific article published on September 2015

Anharmonic stabilization and band gap renormalization in the perovskiteCsSnI3 ⬇️

scientific article published on 20 November 2015

Anomalous Conductance Oscillations and Half-Metallicity in Atomic Ag-O Chains

scientific article published on 29 August 2008

Atomically Thin Ordered Alloys of Transition Metal Dichalcogenides: Stability and Band Structures

scientific article published on 29 September 2016

Avoiding pitfalls in the modeling of electrochemical interfaces

scientific article published in January 2013

Band Gap Tuning and Defect Tolerance of Atomically Thin Two-Dimensional Organic-Inorganic Halide Perovskites

scientific article

Band structure engineered layered metals for low-loss plasmonics

scientific article

Band structure engineering in van der Waals heterostructures via dielectric screening: the GΔW method

scientific article published on 24 March 2017

Band-gap engineering of functional perovskites through quantum confinement and tunneling

scientific article published on 24 April 2015

Bandgap calculations and trends of organometal halide perovskites

scientific article published in August 2014

Benchmark Database of Transition Metal Surface and Adsorption Energies from Many-Body Perturbation Theory

scientific article published on 15 February 2018

Benchmark density functional theory calculations for nanoscale conductance

scientific article published on 21 March 2008

Beyond the random phase approximation: Improved description of short-range correlation by a renormalized adiabatic local density approximation

scientific article published on 18 September 2013

Calculated Pourbaix Diagrams of Cubic Perovskites for Water Splitting: Stability Against Corrosion

scientific article published on 24 October 2013

Calculated optical absorption of different perovskite phases

scientific article published in 2015

Calculating excitons, plasmons, and quasiparticles in 2D materials and van der Waals heterostructures

scientific article published on 16 June 2017

Carbon nanotubes as heat dissipaters in microelectronics

scientific article published in May 2013

Classifying the Electronic and Optical Properties of Janus Monolayers

scientific article published on 22 October 2019

Communication: strong excitonic and vibronic effects determine the optical properties of Li2O2.

scientific article published in September 2011

Communications: Elementary oxygen electrode reactions in the aprotic Li-air battery

scientific article published on 21 February 2010

Comparative study of anchoring groups for molecular electronics: structure and conductance of Au-S-Au and Au-NH(2)-Au junctions

scientific article

Computational 2D Materials Database: Electronic Structure of Transition-Metal Dichalcogenides and Oxides ⬇️

scientific article published on 2 June 2015

Computational screening of functionalized zinc porphyrins for dye sensitized solar cells

scientific article published in November 2013

Computational screening of perovskite metal oxides for optimal solar light capture

scientific article published in 2012

Conductance of Conjugated Molecular Wires: Length Dependence, Anchoring Groups, and Band Alignment

scientific article published on 9 November 2009

Conductance of Sidewall-Functionalized Carbon Nanotubes: Universal Dependence on Adsorption Sites

scientific article published on 5 December 2008

Conduction Mechanism in a Molecular Hydrogen Contact

scientific article published on 27 January 2005

ConservingGWscheme for nonequilibrium quantum transport in molecular contacts

scientific article published on 18 March 2008

Controlling Electrical Conductance through a π-Conjugated Cruciform Molecule by Selective Anchoring to Gold Electrodes

scientific article published on 7 October 2015

Conventional and acoustic surface plasmons on noble metal surfaces: A time-dependent density functional theory study

article by Jun Yan et al published 20 December 2012 in Physical Review B

Correction to “Tuning the Schottky Barrier at the Graphene/MoS2 Interface by Electron Doping: Density Functional Theory and Many-Body Calculations”

scientific article published on 8 January 2016

Cross-conjugation and quantum interference: a general correlation?

scientific article

Dark excitations in monolayer transition metal dichalcogenides

scientific article published on 27 November 2017

Defect-Tolerant Monolayer Transition Metal Dichalcogenides ⬇️

scientific article published in April 2016

Design of two-photon molecular tandem architectures for solar cells by ab initio theory

scientific article published on 4 March 2015

Designing multifunctional chemical sensors using Ni and Cu doped carbon nanotubes

scientific article published on 4 October 2010

Dielectric Genome of van der Waals Heterostructures

scientific article published on 12 June 2015

Direct measurement and modulation of single-molecule coordinative bonding forces in a transition metal complex

scientific article published in January 2013

Dispersive and covalent interactions between graphene and metal surfaces from the random phase approximation

scientific article

Dissociation of two-dimensional excitons in monolayer WSe2.

scientific article published on 24 April 2018

Dynamical image-charge effect in molecular tunnel junctions: Beyond energy level alignment

scientific article published on 6 January 2014

Effect of edge plasmons on the optical properties of MoS2 monolayer flakes

scientific article published on 5 October 2017

Efficient many-body calculations for two-dimensional materials using exact limits for the screened potential: Band gaps ofMoS2, h-BN, and phosphorene ⬇️

scientific article published on 6 October 2016

Electrical conductivity in Li2O2 and its role in determining capacity limitations in non-aqueous Li-O2 batteries.

scientific article published in December 2011

Electrochemical CO2 and CO Reduction on Metal-Functionalized Porphyrin-like Graphene

scientific article published on 26 April 2013

Electrochemical Control of Single-Molecule Conductance by Fermi-Level Tuning and Conjugation Switching

scientific article published on 15 December 2014

Electrochemical control of quantum interference in anthraquinone-based molecular switches.

scientific article published in June 2010

Electron transport through an interacting region: The case of a nonorthogonal basis set

scientific article published on 11 January 2006

Electronic structure calculations with GPAW: a real-space implementation of the projector augmented-wave method

scientific article published on 10 June 2010

Electron–phonon interaction and transport properties of metallic bulk and monolayer transition metal dichalcogenide TaS2

scientific article published on 16 October 2017

Energy level alignment and quantum conductance of functionalized metal-molecule junctions: density functional theory versus GW calculations.

scientific article published in November 2013

Engineering Dielectric Screening for Potential-well Arrays of Excitons in 2D Materials

scientific article published on 24 November 2020

Engineering covalently bonded 2D layered materials by self-intercalation

scientific article published on 13 May 2020

Exciton ionization in multilayer transition-metal dichalcogenides

scientific article published on 25 July 2016

Extending the random-phase approximation for electronic correlation energies: The renormalized adiabatic local density approximation

scholarly article in Physical Review B, vol. 86 no. 8, August 2012

Finite Bias Calculations to Model Interface Dipoles in Electrochemical Cells at the Atomic Scale

scientific article published on 16 June 2016

First-principles modelling of scanning tunneling microscopy using non-equilibrium Green’s functions

scientific article published on 22 September 2010

First-principles quantum transport modeling of thermoelectricity in single-molecule nanojunctions with graphene nanoribbon electrodes

article by Branislav K. Nikolić et al published 31 January 2012 in Journal of Computational Electronics

First-principles study of surface plasmons on Ag(111) and H/Ag(111)

scientific article published on 20 December 2011

Four-Atom Period in the Conductance of Monatomic Al Wires

scientific article published on 30 September 2003

Fundamental limitation of electrocatalytic methane conversion to methanol

scientific article published on 9 April 2018

Graphical prediction of quantum interference-induced transmission nodes in functionalized organic molecules

scientific article published in 2011

Grid-Based Projector Augmented Wave (GPAW) Implementation of Quantum Mechanics/Molecular Mechanics (QM/MM) Electrostatic Embedding and Application to a Solvated Diplatinum Complex

scientific article published on 30 October 2017

High oscillator strength interlayer excitons in two-dimensional heterostructures for mid-infrared photodetection

scientific article published on 29 June 2020

High-Throughput Computational Assessment of Previously Synthesized Semiconductors for Photovoltaic and Photoelectrochemical Devices

scientific article published on 24 January 2018

Hot-electron-assisted femtochemistry at surfaces: A time-dependent density functional theory approach

scholarly article in Physical Review B, vol. 79 no. 19, May 2009

How dielectric screening in two-dimensional crystals affects the convergence of excited-state calculations: Monolayer MoS2

scientific article published on 26 December 2013

Hubbard-Ucorrected Hamiltonians for non-self-consistent random-phase approximation total-energy calculations: A study of ZnS,TiO2, and NiO ⬇️

scientific article published on 25 January 2016

Impact of exchange-correlation effects on the IV characteristics of a molecular junction

scientific article published on 24 April 2008

Importance of the Reorganization Energy Barrier in Computational Design of Porphyrin-Based Solar Cells with Cobalt-Based Redox Mediators

scientific article published on 28 May 2015

Improved description of metal oxide stability: Beyond the random phase approximation with renormalized kernels

scientific article published on 21 September 2015

Improving transition voltage spectroscopy of molecular junctions

scientific article published on 5 April 2011

Interlayer Excitons and Band Alignment in MoS2/hBN/WSe2 van der Waals Heterostructures ⬇️

scientific article published on 27 December 2016

Interlayer Excitons with Large Optical Amplitudes in Layered van der Waals Materials

scientific article published on 17 April 2018

Interlayer Trions in the MoS2/WS2 van der Waals Heterostructure

scientific article published on 29 January 2018

Layered van der Waals crystals with hyperbolic light dispersion.

scientific article published on 22 August 2017

Limitations of effective medium theory in multilayer graphite/hBN heterostructures

scientific article published on 12 July 2016

Linear density response function in the projector augmented wave method: Applications to solids, surfaces, and interfaces

scientific article published on 24 June 2011

Local Plasmon Engineering in Doped Graphene. ⬇️

scientific article published on 25 January 2018

Magnetoresistance and negative differential resistance in Ni/graphene/Ni vertical heterostructures driven by finite bias voltage: A first-principles study

article

Making the most of materials computations

scientific article published on 13 October 2016

Modeling nanoscale gas sensors under realistic conditions: Computational screening of metal-doped carbon nanotubes

scientific article published on 22 June 2010

Multiterminal single-molecule–graphene-nanoribbon junctions with the thermoelectric figure of merit optimized via evanescent mode transport and gate voltage

scientific article published on 29 July 2011

MyQueue: Task and workflow scheduling system

scientific article published on 14 January 2020

Nano-imaging of intersubband transitions in van der Waals quantum wells

scientific article published on 27 August 2018

New Light-Harvesting Materials Using Accurate and Efficient Bandgap Calculations

scientific article published on 21 August 2014

New cubic perovskites for one- and two-photon water splitting using the computational materials repository

Nonequilibrium GW approach to quantum transport in nano-scale contacts

scientific article published in March 2007

Nonlocal Screening of Plasmons in Graphene by Semiconducting and Metallic Substrates: First-Principles Calculations

scientific article published on 5 April 2011

Observation of quantum interference in molecular charge transport

scientific article published on 25 March 2012

Optical properties of bulk semiconductors and graphene/boron nitride: The Bethe-Salpeter equation with derivative discontinuity-corrected density functional energies

scientific article published on 19 July 2012

Optimizing porphyrins for dye sensitized solar cells using large-scale ab initio calculations

scientific article published in August 2014

Partly Occupied Wannier Functions

scientific article published on 19 January 2005

Phonon-limited mobility inn-type single-layer MoS2from first principles

scientific article published on 23 March 2012

Plasmonic eigenmodes in individual and bow-tie graphene nanotriangles ⬇️

scientific article

Plasmons in metallic monolayer and bilayer transition metal dichalcogenides

scientific article published on 23 October 2013

Plasmons on the edge ofMoS2nanostructures ⬇️

scientific article published on 29 October 2014

Polarization-induced renormalization of molecular levels at metallic and semiconducting surfaces

scientific article published on 21 December 2009

Probing the local nature of excitons and plasmons in few-layer MoS2 ⬇️

scientific article published on 11 April 2017

Publisher's Note: Optical properties of bulk semiconductors and graphene/boron nitride: The Bethe-Salpeter equation with derivative discontinuity-corrected density functional energies [Phys. Rev. B86, 045208 (2012)]

scientific article published on 30 July 2012

Publisher's Note: Polarization-induced renormalization of molecular levels at metallic and semiconducting surfaces [Phys. Rev. B80, 245427 (2009)]

scholarly article in Physical Review B, vol. 81 no. 4, January 2010

Quantifying transition voltage spectroscopy of molecular junctions:Ab initiocalculations

scientific article published on 16 September 2010

Quantitatively accurate calculations of conductance and thermopower of molecular junctions

scientific article published on 3 September 2013

Quasiparticle GW calculations for solids, molecules, and two-dimensional materials

scientific article published on 24 June 2013

Random phase approximation applied to solids, molecules, and graphene-metal interfaces: From van der Waals to covalent bonding

scientific article published on 13 February 2013

Renormalization of Molecular Quasiparticle Levels at Metal-Molecule Interfaces: Trends across Binding Regimes

scientific article published on 27 January 2009

Renormalization of optical excitations in molecules near a metal surface

scientific article published on 6 May 2011

Robust conductance of dumbbell molecular junctions with fullerene anchoring groups

scientific article published in October 2011

Simple Screened Hydrogen Model of Excitons in Two-Dimensional Materials ⬇️

scientific article published on 2 February 2016

Simple vertex correction improves GW band energies of bulk and two-dimensional crystals

scientific article published on 30 November 2017

Simultaneous description of conductance and thermopower in single-molecule junctions from many-bodyab initiocalculations

scientific article published on 11 August 2014

Spatially resolved quantum plasmon modes in metallic nano-films from first-principles

scientific article published on 26 December 2012

Spin-dependent electron-phonon coupling in the valence band of single-layer WS2

scientific article published on 5 September 2017

Stability and bandgaps of layered perovskites for one- and two-photon water splitting

scientific article published on 28 October 2013

Stark shift and electric-field-induced dissociation of excitons in monolayerMoS2andhBN/MoS2heterostructures

scientific article published in July 2016

Static correlation beyond the random phase approximation: dissociating H2 with the Bethe-Salpeter equation and time-dependent GW.

scientific article

Strain sensitivity of band gaps of Sn-containing semiconductors

scholarly article in Physical Review B, vol. 91 no. 4, January 2015

Strong Plasmon-Phonon Splitting and Hybridization in 2D Materials Revealed through a Self-Energy Approach

scientific article published on 16 October 2017

Sulfide perovskites for solar energy conversion applications: computational screening and synthesis of the selected compound LaYS3

scientific article published in 2017

Temperature effects on quantum interference in molecular junctions

scientific article published on 21 February 2014

The Relation between Structure and Quantum Interference in Single Molecule Junctions ⬇️

scientific article published on October 13, 2010

The atomic simulation environment-a Python library for working with atoms.

scientific article

The role of transition metal interfaces on the electronic transport in lithium–air batteries

scientific article published in May 2011

Towards quantitative accuracy in first-principles transport calculations: The GW method applied to alkane/gold junctions

scientific article published on 9 November 2011

Tuning the Schottky Barrier at the Graphene/MoS2 Interface by Electron Doping: Density Functional Theory and Many-Body Calculations

Two-Dimensional MXenes as Catalysts for Electrochemical Hydrogen Evolution: A Computational Screening Study

scientific article published on 21 June 2017

Two-Dimensional Metal Dichalcogenides and Oxides for Hydrogen Evolution: A Computational Screening Approach

scientific article published on 14 April 2015

Unraveling the acoustic electron-phonon interaction in graphene

scientific article published on 23 April 2012

Visualizing hybridized quantum plasmons in coupled nanowires: From classical to tunneling regime

scientific article published on 26 June 2013

List of works by Kristian Sommer Thygesen

A Protocol for Fast Prediction of Electronic and Optical Properties of Donor-Acceptor Polymers Using Density Functional Theory and the Tight-Binding Method

A library of ab initio Raman spectra for automated identification of 2D materials

Ab initio calculations of the electronic properties of polypyridine transition metal complexes and their adsorption on metal surfaces in the presence of solvent and counterions.

Ab initiononequilibrium quantum transport and forces with the real-space projector augmented wave method

Accurate Ground-State Energies of Solids and Molecules from Time-Dependent Density-Functional Theory ⬇️

Acoustic phonon limited mobility in two-dimensional semiconductors: Deformation potential and piezoelectric scattering in monolayer MoS2from first principles

Adiabatic-connection fluctuation-dissipation DFT for the structural properties of solids-The renormalized ALDA and electron gas kernels ⬇️

Anharmonic stabilization and band gap renormalization in the perovskiteCsSnI3 ⬇️

Anomalous Conductance Oscillations and Half-Metallicity in Atomic Ag-O Chains

Atomically Thin Ordered Alloys of Transition Metal Dichalcogenides: Stability and Band Structures

Avoiding pitfalls in the modeling of electrochemical interfaces

Band Gap Tuning and Defect Tolerance of Atomically Thin Two-Dimensional Organic-Inorganic Halide Perovskites

Band structure engineered layered metals for low-loss plasmonics

Band structure engineering in van der Waals heterostructures via dielectric screening: the GΔW method

Band-gap engineering of functional perovskites through quantum confinement and tunneling

Bandgap calculations and trends of organometal halide perovskites

Benchmark Database of Transition Metal Surface and Adsorption Energies from Many-Body Perturbation Theory

Benchmark density functional theory calculations for nanoscale conductance

Beyond the random phase approximation: Improved description of short-range correlation by a renormalized adiabatic local density approximation

Calculated Pourbaix Diagrams of Cubic Perovskites for Water Splitting: Stability Against Corrosion

Calculated optical absorption of different perovskite phases

Calculating excitons, plasmons, and quasiparticles in 2D materials and van der Waals heterostructures

Carbon nanotubes as heat dissipaters in microelectronics

Classifying the Electronic and Optical Properties of Janus Monolayers

Communication: strong excitonic and vibronic effects determine the optical properties of Li2O2.

Communications: Elementary oxygen electrode reactions in the aprotic Li-air battery

Comparative study of anchoring groups for molecular electronics: structure and conductance of Au-S-Au and Au-NH(2)-Au junctions

Computational 2D Materials Database: Electronic Structure of Transition-Metal Dichalcogenides and Oxides ⬇️

Computational screening of functionalized zinc porphyrins for dye sensitized solar cells

Computational screening of perovskite metal oxides for optimal solar light capture

Conductance of Conjugated Molecular Wires: Length Dependence, Anchoring Groups, and Band Alignment

Conductance of Sidewall-Functionalized Carbon Nanotubes: Universal Dependence on Adsorption Sites

Conduction Mechanism in a Molecular Hydrogen Contact

ConservingGWscheme for nonequilibrium quantum transport in molecular contacts

Controlling Electrical Conductance through a π-Conjugated Cruciform Molecule by Selective Anchoring to Gold Electrodes

Conventional and acoustic surface plasmons on noble metal surfaces: A time-dependent density functional theory study

Correction to “Tuning the Schottky Barrier at the Graphene/MoS2 Interface by Electron Doping: Density Functional Theory and Many-Body Calculations”

Cross-conjugation and quantum interference: a general correlation?

Dark excitations in monolayer transition metal dichalcogenides

Defect-Tolerant Monolayer Transition Metal Dichalcogenides ⬇️

Design of two-photon molecular tandem architectures for solar cells by ab initio theory

Designing multifunctional chemical sensors using Ni and Cu doped carbon nanotubes

Dielectric Genome of van der Waals Heterostructures

Direct measurement and modulation of single-molecule coordinative bonding forces in a transition metal complex

Dispersive and covalent interactions between graphene and metal surfaces from the random phase approximation

Dissociation of two-dimensional excitons in monolayer WSe2.

Dynamical image-charge effect in molecular tunnel junctions: Beyond energy level alignment

Effect of edge plasmons on the optical properties of MoS2 monolayer flakes

Efficient many-body calculations for two-dimensional materials using exact limits for the screened potential: Band gaps ofMoS2, h-BN, and phosphorene ⬇️

Electrical conductivity in Li2O2 and its role in determining capacity limitations in non-aqueous Li-O2 batteries.

Electrochemical CO2 and CO Reduction on Metal-Functionalized Porphyrin-like Graphene

Electrochemical Control of Single-Molecule Conductance by Fermi-Level Tuning and Conjugation Switching

Electrochemical control of quantum interference in anthraquinone-based molecular switches.

Electron transport through an interacting region: The case of a nonorthogonal basis set

Electronic structure calculations with GPAW: a real-space implementation of the projector augmented-wave method

Electron–phonon interaction and transport properties of metallic bulk and monolayer transition metal dichalcogenide TaS2

Energy level alignment and quantum conductance of functionalized metal-molecule junctions: density functional theory versus GW calculations.

Engineering Dielectric Screening for Potential-well Arrays of Excitons in 2D Materials

Engineering covalently bonded 2D layered materials by self-intercalation

Exciton ionization in multilayer transition-metal dichalcogenides

Extending the random-phase approximation for electronic correlation energies: The renormalized adiabatic local density approximation

Finite Bias Calculations to Model Interface Dipoles in Electrochemical Cells at the Atomic Scale

First-principles modelling of scanning tunneling microscopy using non-equilibrium Green’s functions

First-principles quantum transport modeling of thermoelectricity in single-molecule nanojunctions with graphene nanoribbon electrodes

First-principles study of surface plasmons on Ag(111) and H/Ag(111)

Four-Atom Period in the Conductance of Monatomic Al Wires

Fundamental limitation of electrocatalytic methane conversion to methanol

Graphical prediction of quantum interference-induced transmission nodes in functionalized organic molecules

Grid-Based Projector Augmented Wave (GPAW) Implementation of Quantum Mechanics/Molecular Mechanics (QM/MM) Electrostatic Embedding and Application to a Solvated Diplatinum Complex

High oscillator strength interlayer excitons in two-dimensional heterostructures for mid-infrared photodetection

High-Throughput Computational Assessment of Previously Synthesized Semiconductors for Photovoltaic and Photoelectrochemical Devices

Hot-electron-assisted femtochemistry at surfaces: A time-dependent density functional theory approach

How dielectric screening in two-dimensional crystals affects the convergence of excited-state calculations: Monolayer MoS2

Hubbard-Ucorrected Hamiltonians for non-self-consistent random-phase approximation total-energy calculations: A study of ZnS,TiO2, and NiO ⬇️

Impact of exchange-correlation effects on the IV characteristics of a molecular junction

Importance of the Reorganization Energy Barrier in Computational Design of Porphyrin-Based Solar Cells with Cobalt-Based Redox Mediators

Improved description of metal oxide stability: Beyond the random phase approximation with renormalized kernels

Improving transition voltage spectroscopy of molecular junctions

Interlayer Excitons and Band Alignment in MoS2/hBN/WSe2 van der Waals Heterostructures ⬇️