List of works - Karsten W Jacobsen

2-Photon tandem device for water splitting: comparing photocathode first versus photoanode first designs

article by Brian Seger et al published 2014 in Energy and Environmental Science

A simple and realistic model system for studying hydrogen bonds in β-sheets

article

A theoretical study of carbon chemisorption on nickel surfaces

scholarly article by K.W. Jacobsen et al published February 1986 in Surface Science

Ab Initio van der Waals Interactions in Simulations of Water Alter Structure from Mainly Tetrahedral to High-Density-Like

scientific article published on 01 August 2011

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

Adsorption-induced step formation

scientific article

An ab initio study of electron transport through nitrobenzene: the influence of leads and contacts

scientific article published on 22 February 2005

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

Assessing the reliability of calculated catalytic ammonia synthesis rates

scientific article published in Science

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

scientific article published on 29 September 2016

Atomistic simulation study of the shear-band deformation mechanism in Mg-Cu metallic glasses

scholarly article in Physical Review B, vol. 73 no. 6, February 2006

Atomistic simulations of Mg–Cu metallic glasses: mechanical properties

article published in 2004

Atomistic simulations of dislocation processes in copper

scholarly article by Tejs Vegge & Karsten W Jacobsen published 8 March 2002 in Journal of Physics: Condensed Matter

Avalanche size scaling in sheared three-dimensional amorphous solid

scientific article published on 28 February 2007

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

scientific article

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

scientific article published on 24 April 2015

Bandgap Engineering of Double Perovskites for One- and Two-photon Water Splitting

Bandgap calculations and trends of organometal halide perovskites

scientific article published in August 2014

Bayesian ensemble approach to error estimation of interatomic potentials

scientific article published on 15 October 2004

Bayesian error estimation in density-functional theory

scientific article published on 15 November 2005

Benchmark density functional theory calculations for nanoscale conductance

scientific article published on 21 March 2008

Beta-sheet preferences from first principles.

scientific article

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

Chain Formation of Metal Atoms

scientific article published in Physical Review Letters

Chemisorption of H, O, and S on Ni(110): general trends

Combined electronic structure and evolutionary search approach to materials design.

scientific article published on 10 June 2002

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 High-Throughput Screening for Solar Energy Materials

Computational screening of perovskite metal oxides for optimal solar light capture

scientific article published in 2012

Computer simulations of nanoindentation in Mg–Cu and Cu–Zr metallic glasses

Conduction Mechanism in a Molecular Hydrogen Contact

scientific article published on 27 January 2005

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

scientific article published on 24 June 2015

Defect Chemistry and Electrical Conductivity of Sm-Doped La1–xSrxCoO3−δ for Solid Oxide Fuel Cells

Defect-Tolerant Monolayer Transition Metal Dichalcogenides ⬇️

scientific article published in April 2016

Density functional theory based screening of ternary alkali-transition metal borohydrides: a computational material design project.

scientific article published in July 2009

Density functional theory studies of screw dislocation core structures in bcc metals

Density functionals for surface science: Exchange-correlation model development with Bayesian error estimation

article

Designing rules and probabilistic weighting for fast materials discovery in the Perovskite structure

Determination of low-strain interfaces via geometric matching

scholarly article in Physical Review B, vol. 96 no. 8, August 2017

Direct Dynamics Studies of a Binuclear Metal Complex in Solution: The Interplay Between Vibrational Relaxation, Coherence, and Solvent Effects

article

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

scientific article published in January 2013

Dynamic breaking of a single gold bond.

scientific article

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

scientific article published on 5 October 2017

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

scientific article published on 26 April 2013

Electronic hole localization in rutile and anatase TiO2 – Self-interaction correction in Δ-SCF DFT

Electronic hole transfer in rutile and anatase TiO2: Effect of a delocalization error in the density functional theory on the charge transfer barrier height

article

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

scientific article published on 10 June 2010

Erratum: Simulation of Cu-Mg metallic glass: Thermodynamics and structure [Phys. Rev. B 69 , 144205 (2004)]

scholarly article published in Physical Review B

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

scientific article published on 22 September 2010

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

Graphene Edges Dictate the Morphology of Nanoparticles during Catalytic Channeling

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

Heats of formation of solids with error estimation: The mBEEF functional with and without fitted reference energies

scholarly article in Physical Review B, vol. 91 no. 23, June 2015

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

scientific article published on 24 January 2018

II–IV–V2 and III–III–V2 Polytypes as Light Absorbers for Single Junction and Tandem Photovoltaic Devices

article published in 2017

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

Investigation of Catalytic Finite-Size-Effects of Platinum Metal Clusters

scientific article published on 26 December 2012

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

scientific article published on 24 June 2011

Machine learning with bond information for local structure optimizations in surface science

scientific article published on 01 December 2020

Making the most of materials computations

scientific article published on 13 October 2016

Many-atom interactions in metals

Nanocrystalline metals: Roughness in flatland

scientific article published in October 2017

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

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

scientific article published on 5 April 2011

Nudged elastic band method for finding minimum energy paths of transitions

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

Oxidative trends of TiO2—hole trapping at anatase and rutile surfaces

article published in 2012

Pareto-optimal alloys

Partly Occupied Wannier Functions

scientific article published on 19 January 2005

Performance of genetic algorithms in search for water splitting perovskites

scholarly article by Anubhav Jain et al published 24 May 2013 in Journal of Materials Science

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

scientific article published on 23 March 2012

Plasmons on the edge ofMoS2nanostructures ⬇️

scientific article published on 29 October 2014

Reconstruction of fcc(110) Surfaces

Scanning Tunneling Microscopy Evidence for the Dissociation of Carbon Monoxide on Ruthenium Steps

article

Simulation of Cu-Mg metallic glass: Thermodynamics and structure

scholarly article in Physical Review B, vol. 69 no. 14, April 2004

Simulations of intergranular fracture in nanocrystalline molybdenum

scholarly article by Søren L. Frederiksen et al published October 2004 in Acta Materialia

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

scientific article published on 26 December 2012

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

scientific article published on 28 October 2013

Strain sensitivity of band gaps of Sn-containing semiconductors

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

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

scientific article published in 2017

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

scientific article

Theoretical Modeling of Structure and Dynamics of Metal Surfaces

article

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

Wetting/ non-wetting phenomena during catalysis: Evidence from in situ on-line EXAFS studies of Cu-based catalysts

article

mBEEF-vdW: Robust fitting of error estimation density functionals

scholarly article in Physical Review B, vol. 93 no. 23, June 2016

mBEEF: an accurate semi-local Bayesian error estimation density functional.

scientific article

List of works by Karsten W Jacobsen

2-Photon tandem device for water splitting: comparing photocathode first versus photoanode first designs

A simple and realistic model system for studying hydrogen bonds in β-sheets

A theoretical study of carbon chemisorption on nickel surfaces

Ab Initio van der Waals Interactions in Simulations of Water Alter Structure from Mainly Tetrahedral to High-Density-Like

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

Adsorption-induced step formation

An ab initio study of electron transport through nitrobenzene: the influence of leads and contacts

Anharmonic stabilization and band gap renormalization in the perovskiteCsSnI3 ⬇️

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

Assessing the reliability of calculated catalytic ammonia synthesis rates

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

Atomistic simulation study of the shear-band deformation mechanism in Mg-Cu metallic glasses

Atomistic simulations of Mg–Cu metallic glasses: mechanical properties

Atomistic simulations of dislocation processes in copper

Avalanche size scaling in sheared three-dimensional amorphous solid

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

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

Bandgap Engineering of Double Perovskites for One- and Two-photon Water Splitting

Bandgap calculations and trends of organometal halide perovskites

Bayesian ensemble approach to error estimation of interatomic potentials

Bayesian error estimation in density-functional theory

Benchmark density functional theory calculations for nanoscale conductance

Beta-sheet preferences from first principles.

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

Calculated optical absorption of different perovskite phases

Chain Formation of Metal Atoms

Chemisorption of H, O, and S on Ni(110): general trends

Combined electronic structure and evolutionary search approach to materials design.

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 High-Throughput Screening for Solar Energy Materials

Computational screening of perovskite metal oxides for optimal solar light capture

Computer simulations of nanoindentation in Mg–Cu and Cu–Zr metallic glasses

Conduction Mechanism in a Molecular Hydrogen Contact

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

Correction to "Two-Dimensional Metal Dichalcogenides and Oxides for Hydrogen Evolution: A Computational Screening Approach".

Defect Chemistry and Electrical Conductivity of Sm-Doped La1–xSrxCoO3−δ for Solid Oxide Fuel Cells

Defect-Tolerant Monolayer Transition Metal Dichalcogenides ⬇️

Density functional theory based screening of ternary alkali-transition metal borohydrides: a computational material design project.

Density functional theory studies of screw dislocation core structures in bcc metals

Density functionals for surface science: Exchange-correlation model development with Bayesian error estimation

Designing rules and probabilistic weighting for fast materials discovery in the Perovskite structure

Determination of low-strain interfaces via geometric matching

Direct Dynamics Studies of a Binuclear Metal Complex in Solution: The Interplay Between Vibrational Relaxation, Coherence, and Solvent Effects

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

Dynamic breaking of a single gold bond.

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

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

Electronic hole localization in rutile and anatase TiO2 – Self-interaction correction in Δ-SCF DFT

Electronic hole transfer in rutile and anatase TiO2: Effect of a delocalization error in the density functional theory on the charge transfer barrier height

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

Erratum: Simulation of Cu-Mg metallic glass: Thermodynamics and structure [Phys. Rev. B 69 , 144205 (2004)]

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

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

Four-Atom Period in the Conductance of Monatomic Al Wires

Graphene Edges Dictate the Morphology of Nanoparticles during Catalytic Channeling

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

Heats of formation of solids with error estimation: The mBEEF functional with and without fitted reference energies

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

II–IV–V2 and III–III–V2 Polytypes as Light Absorbers for Single Junction and Tandem Photovoltaic Devices

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

Investigation of Catalytic Finite-Size-Effects of Platinum Metal Clusters

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

Machine learning with bond information for local structure optimizations in surface science

Making the most of materials computations

Many-atom interactions in metals

Nanocrystalline metals: Roughness in flatland

New Light-Harvesting Materials Using Accurate and Efficient Bandgap Calculations

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

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

Nudged elastic band method for finding minimum energy paths of transitions

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

Oxidative trends of TiO2—hole trapping at anatase and rutile surfaces

Pareto-optimal alloys

Partly Occupied Wannier Functions

Performance of genetic algorithms in search for water splitting perovskites

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

Plasmons on the edge ofMoS2nanostructures ⬇️