List of works - Tejs Vegge

(Invited) Roles of Electrochemistry in a Fully Renewable Energy Society

scientific article published on 23 November 2020

(Invited) Roles of Electrochemistry in a Fully Renewable Energy Society

scientific article published in May 2020

A DFT-based genetic algorithm search for AuCu nanoalloy electrocatalysts for CO₂ reduction

scientific article published on 30 April 2015

A Density Functional Theory Study of the Ionic and Electronic Transport Mechanisms in LiFeBO3 Battery Electrodes

A New Look at the Stability of Dimethyl Sulfoxide and Acetonitrile in Li-O2 Batteries

A density functional theory study of the carbon-coating effects on lithium iron borate battery electrodes

scientific article published on 3 January 2017

A method for finding the ridge between saddle points applied to rare event rate estimates

article

A multifaceted approach to hydrogen storage

scientific article published in September 2011

A theoretical evaluation of possible transition metal electro-catalysts for N2 reduction.

scientific article published on 7 December 2011

Ab initio charge analysis of pure and hydrogenated perovskites

article

Accelerated DFT-Based Design of Materials for Ammonia Storage

article published in 2015

Adiabatic and Nonadiabatic Charge Transport in Li–S Batteries

All-Solid-State Lithium-Sulfur Battery Based on a Nanoconfined LiBH4Electrolyte

Ammonia dynamics in magnesium ammine from DFT and neutron scattering

article

Ammonia for hydrogen storage: challenges and opportunities

An Electrochemical Impedance Spectroscopy Study on the Effects of the Surface- and Solution-Based Mechanisms in Li-O2Cells

article

An Electrochemical Impedance Study of the Capacity Limitations in Na–O2 Cells

An electrochemical impedance spectroscopy investigation of the overpotentials in Li-O2 batteries

scientific article published on 11 February 2015

Analysis of the decomposition gases from α and β-Cd(BH4)2 synthesized by temperature controlled mechanical milling

Atomic-scale simulations of the mechanical deformation of nanocrystalline metals

scholarly article in Physical Review B, vol. 60 no. 17, November 1999

Atomistic simulations of cross-slip of jogged screw dislocations in copper

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

Atomistic simulations of jog migration on extended screw dislocations

Atomistic simulations of screw dislocation cross slip in copper and nickel

scholarly article by Tejs Vegge published July 2001 in Materials Science and Engineering A: Structural Materials: Properties, Microstructures and Processing

Automatic Migration Path Exploration for Multivalent Battery Cathodes using Geometrical Descriptors

scientific article published in 2021

Autonomous Discovery of Materials for Intercalation Electrodes

Back Cover: Theoretical Insight into the Trends that Guide the Electrochemical Reduction of Carbon Dioxide to Formic Acid (ChemSusChem 4/2016)

CLEASE: a versatile and user-friendly implementation of cluster expansion method

scientific article published on 23 April 2019

Calculation of Quantum Tunneling for a Spatially Extended Defect: The Dislocation Kink in Copper Has a Low Effective Mass

scientific article published in Physical Review Letters

Calibrated uncertainty for molecular property prediction using ensembles of message passing neural networks

scientific article published on 22 December 2021

Cation insertion to break the activity/stability relationship for highly active oxygen evolution reaction catalyst

scientific article published on 13 March 2020

Charge Localization in the Lithium Iron Phosphate Li3Fe2(PO4)3 at High Voltages in Lithium-Ion Batteries.

scientific article published on 7 September 2015

Cheap Turns Superior: A Linear Regression-Based Correction Method to Reaction Energy from the DFT

scientific article published in 2022

Combinatorial selection of a two-dimensional 3d-TM-tetracyanoquinodimethane (TM-TCNQ) monolayer as a high-activity nanocatalyst for CO oxidation

scientific article published on 2 February 2018

Combined DFT and DEMS investigation of the effect of dopants in secondary zinc-air batteries.

scientific article published on 30 March 2018

Combinedin situsmall- and wide-angle X-ray scattering studies of TiO2nanoparticle annealing to 1023 K

article published in 2010

Communication: the influence of CO2 poisoning on overvoltages and discharge capacity in non-aqueous Li-Air batteries

scientific article published in March 2014

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

scientific article published on 21 February 2010

Comparative DFT+U and HSE Study of the Oxygen Evolution Electrocatalysis on Perovskite Oxides

Compensation Effect in the Hydrogenation/Dehydrogenation Kinetics of Metal Hydrides

scientific article published on 01 March 2005

Computational Design of Catalysts, Electrolytes, and Materials for Energy Storage

Computational Framework for a Systematic Investigation of Anionic Redox Process in Li-Rich Compounds

scientific article published on 20 November 2019

Computational Screening of Doped α-MnO2 Catalysts for the Oxygen Evolution Reaction

scientific article published on 30 November 2017

Computational Study of Nb-Doped-SnO2/Pt Interfaces: Dopant Segregation, Electronic Transport, and Catalytic Properties

Correction to Implementation of Constrained DFT for Computing Charge Transfer Rates within the Projector Augmented Wave Method

scientific article

DFT Study of the Oxygen Reduction Reaction on Carbon-Coated Iron and Iron Carbide

DFT based study of transition metal nano-clusters for electrochemical NH3 production

scientific article published on 19 April 2013

DFT+U Study of Polaronic Conduction in Li2O2 and Li2CO3: Implications for Li–Air Batteries

scientific article published on 11 March 2013

Decoupling strain and ligand effects in ternary nanoparticles for improved ORR electrocatalysis.

scientific article

Dehydrogenation in lithium borohydride/conventional metal hydride composite based on a mutual catalysis

Dehydrogenation kinetics of air-exposed MgH2/Mg2Cu and MgH2/MgCu2 studied with in situ X-ray powder diffraction

Dehydrogenation kinetics of as-received and ball-milled LiAlH 4

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

scientific article published in July 2009

Descriptors and Thermodynamic Limitations of Electrocatalytic Carbon Dioxide Reduction on Rutile Oxide Surfaces

scientific article published on 26 October 2016

Designing mixed metal halide ammines for ammonia storage using density functional theory and genetic algorithms

scientific article published on September 2014

Destabilized LiBH4−NaAlH4 Mixtures Doped with Titanium Based Catalysts

article

Determination of the of Rate Cross Slip of Screw Dislocations

scientific article published in Physical Review Letters

Direct energy minimization based on exponential transformation in density functional calculations of finite and extended systems

scientific article published in 2021

Dynamical Properties of a Ru/MgAl2O4 Catalyst during Reduction and Dry Methane Reforming

Effect of Heat Treatment on the Lithium Ion Conduction of the LiBH4–LiI Solid Solution

article published in 2013

Effect of Sb Segregation on Conductance and Catalytic Activity at Pt/Sb-Doped SnO2 Interface: A Synergetic Computational and Experimental Study

scientific article

Electrochemical Reduction of CO2 on IrxRu(1–x)O2(110) Surfaces

Electrochemical ammonia production on molybdenum nitride nanoclusters

scientific article published in December 2013

Electroreduction of N2 to Ammonia at Ambient Conditions on Mononitrides of Zr, Nb, Cr, and V: A DFT Guide for Experiments

Energy-entropy competition in cation-hydroxyl interactions at the liquid water-Pt(111) interface

scientific article published on 01 January 2020

Enhanced Oxygen Reduction Activity by Selective Anion Adsorption on Non-Precious-Metal Catalysts

Equilibrium structure and Ti-catalyzed H2 desorption in NaAlH4 nanoparticles from density functional theory

scientific article published on 09 October 2006

Erratum: Determination of the Rate of Cross Slip of Screw Dislocations [Phys. Rev. Lett. 85, 3866 (2000)]

scientific article published in Physical Review Letters

Experimental and computational studies on structural transitions in the LiBH4–LiI pseudobinary system

article published in 2009

First principles investigation of the activity of thin film Pt, Pd and Au surface alloys for oxygen reduction

scientific article published on 01 May 2015

First principles investigation of zinc-anode dissolution in zinc-air batteries

scientific article published in May 2013

From 3D to 2D Co and Ni Oxyhydroxide Catalysts: Elucidation of the Active Site and Influence of Doping on the Oxygen Evolution Activity

article

Functional Independent Scaling Relation for ORR/OER Catalysts

article

Genetic Algorithm Procreation Operators for Alloy Nanoparticle Catalysts

Graph neural network interatomic potential ensembles with calibrated aleatoric and epistemic uncertainty on energy and forces

scientific article published in January 2023

Growth and hydrogenation of ultra-thin Mg films on Mo(111)

Hindered Rotational Energy Barriers of BH4– Tetrahedra in β-Mg(BH4)2 from Quasielastic Neutron Scattering and DFT Calculations

article published in 2012

Hydrogen Dynamics in Na3AlH6: A Combined Density Functional Theory and Quasielastic Neutron Scattering Study

article

Hydrogen Rotational and Translational Diffusion in Calcium Borohydride from Quasielastic Neutron Scattering and DFT Calculations

Identifying systematic DFT errors in catalytic reactions

Impedance-Based Battery Management for Metal-O2Systems

article

Implementation of Constrained DFT for Computing Charge Transfer Rates within the Projector Augmented Wave Method

scientific article published on 27 October 2016

Improving the Activity of M-N4 Catalysts for the Oxygen Reduction Reaction by Electrolyte Adsorption

scientific article published on 07 November 2019

Indirect, reversible high-density hydrogen storage in compact metal ammine salts

scientific article published on 13 June 2008

Instability of Ionic Liquid-Based Electrolytes in Li–O2 Batteries

Ionic conductivity and the formation of cubic CaH2 in the LiBH4–Ca(BH4)2 composite

article published in 2014

Li-ion Conduction in the LiBH4:LiI System from Density Functional Theory Calculations and Quasi-Elastic Neutron Scattering

article published in 2013

Lithium salts for advanced lithium batteries: Li–metal, Li–O2, and Li–S

scholarly article by Reza Younesi et al published 2015 in Energy and Environmental Science

Locating the rate-limiting step for the interaction of hydrogen withMg(0001)using density-functional theory calculations and rate theory

article by Tejs Vegge published 20 July 2004 in Physical Review B

Machine Learning Accelerated Genetic Algorithms for Computational Materials Search

scholarly article published 10 December 2018

Modeling of ion agglomeration in magnesium electrolytes and its impacts on the battery performance

scientific article published on 28 May 2020

Molecular Engineering Strategies for Symmetric Aqueous Organic Redox Flow Batteries

scientific article published on 20 November 2019

Molecular dynamics simulations of ternary Pt x Pd y Au z fuel cell nanocatalyst growth

Multi-electron reactions enabled by anion-participated redox chemistry for high-energy multivalent rechargeable batteries

scientific article published on 27 March 2020

Nanoconfined LiBH4as a Fast Lithium Ion Conductor

article published in 2014

Nanoscale structural characterization of Mg(NH3)6Cl2 during NH3 desorption: An in situ small angle X-ray scattering study

article

Nanostructured materials for solid-state hydrogen storage: A review of the achievement of COST Action MP1103

Nickel oxide crystalline nano flakes: synthesis, characterization and their use as anode in lithium-ion batteries

scholarly article by Majid Ahmadi et al published 2 April 2014 in Materials research express

OH formation and H adsorption at the liquid water-Pt(111) interface

Orientation-Dependent Oxygen Evolution on RuO2 without Lattice Exchange

Point defect dynamics in sodium aluminum hydrides—A combined quasielastic neutron scattering and density functional theory study

article

Potential- and Rate-Determining Step for Oxygen Reduction on Pt(111)

article by Vladimir Tripkovic & Tejs Vegge published 22 November 2017 in Journal of Physical Chemistry C

R-NEB: Accelerated Nudged Elastic Band Calculations by Use of Reflection Symmetry

scientific article published on 03 April 2019

Reactions and SEI Formation during Charging of Li-O2 Cells

Redox Probing Study of the Potential Dependence of Charge Transport Through Li2O2

Reducing Systematic Errors in Oxide Species with Density Functional Theory Calculations

article

Reduction of a Ni/Spinel Catalyst for Methane Reforming

Resolving the stability and structure of strontium chloride amines from equilibrium pressures, XRD and DFT

scholarly article by Steen Lysgaard et al published December 2012 in International Journal of Hydrogen Energy

Reversibility of Al/Ti Modified LiBH4

Reversible ammonia-based and liquid organic hydrogen carriers for high-density hydrogen storage: Recent progress

Role of Li2O2@Li2CO3 Interfaces on Charge Transport in Nonaqueous Li–Air Batteries

Role of Long-Range Dispersion Forces in Modeling of MXenes as Battery Electrode Materials

Selective poisoning of Li–air batteries for increased discharge capacity

scholarly article in RSC Advances, vol. 4 no. 30, 2014

Simple descriptors for proton-conducting perovskites from density functional theory

article by N. Bork et al published 8 July 2010 in Physical Review B

Solid solution barium–strontium chlorides with tunable ammonia desorption properties and superior storage capacity

Structural Stability of Complex Hydrides:LiBH4Revisited

scientific article published in Physical Review Letters

Structural stability and decomposition of Mg(BH4)2isomorphs—anab initiofree energy study

scientific article published on 01 December 2008

Surface adsorption in strontium chloride ammines

scientific article

Temperature- and Pressure-Induced Changes in the Crystal Structure of Sr(NH3)8Cl2

The LiBH4-LiI Solid Solution as an Electrolyte in an All-Solid-State Battery

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

scientific article

The atomic structure of protons and hydrides in Sm1.92Ca0.08Sn2O7−δ pyrochlore from DFT calculations and FTIR spectroscopy

The effect of CO2 contamination in rechargeable non-aqueous sodium-air batteries

scientific article published on 01 February 2020

The influence of silica surface groups on the Li-ion conductivity of LiBH4/SiO2 nanocomposites

scientific article published on 03 October 2019

The role of oxygen and water on molybdenum nanoclusters for electro catalytic ammonia production

scientific article published on 31 January 2014

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

scientific article published in May 2011

Theoretical Insight into the Trends that Guide the Electrochemical Reduction of Carbon Dioxide to Formic Acid

scientific article published on 10 December 2015

Thermodynamic and Kinetic Limitations for Peroxide and Superoxide Formation in Na–O2 Batteries

scientific article published on 23 July 2018

Thermodynamic and kinetic properties of hydrogen defect pairs in SrTiO3 from density functional theory.

scientific article published on 18 July 2011

Towards identifying the active sites on RuO2(110) in catalyzing oxygen evolution

Transition1x - a dataset for building generalizable reactive machine learning potentials

Trends in hydride formation energies for magnesium-3d transition metal alloys

scholarly article by Tejs Vegge et al published January 2005 in Journal of Alloys and Compounds

Uncertainty-aware and explainable machine learning for early prediction of battery degradation trajectory

scientific article published in January 2023

Undervisning i »Ingeniørarbejde« ⬇️

scientific article published in November 2008

Łodziana and Vegge Reply:

scientific article published in Physical Review Letters

Γ-point lattice free energy estimates from O(1) force calculations

article

List of works by Tejs Vegge

(Invited) Roles of Electrochemistry in a Fully Renewable Energy Society

(Invited) Roles of Electrochemistry in a Fully Renewable Energy Society

A DFT-based genetic algorithm search for AuCu nanoalloy electrocatalysts for CO₂ reduction

A Density Functional Theory Study of the Ionic and Electronic Transport Mechanisms in LiFeBO3 Battery Electrodes

A New Look at the Stability of Dimethyl Sulfoxide and Acetonitrile in Li-O2 Batteries

A density functional theory study of the carbon-coating effects on lithium iron borate battery electrodes

A method for finding the ridge between saddle points applied to rare event rate estimates

A multifaceted approach to hydrogen storage

A theoretical evaluation of possible transition metal electro-catalysts for N2 reduction.

Ab initio charge analysis of pure and hydrogenated perovskites

Accelerated DFT-Based Design of Materials for Ammonia Storage

Adiabatic and Nonadiabatic Charge Transport in Li–S Batteries

All-Solid-State Lithium-Sulfur Battery Based on a Nanoconfined LiBH4Electrolyte

Ammonia dynamics in magnesium ammine from DFT and neutron scattering

Ammonia for hydrogen storage: challenges and opportunities

An Electrochemical Impedance Spectroscopy Study on the Effects of the Surface- and Solution-Based Mechanisms in Li-O2Cells

An Electrochemical Impedance Study of the Capacity Limitations in Na–O2 Cells

An electrochemical impedance spectroscopy investigation of the overpotentials in Li-O2 batteries

Analysis of the decomposition gases from α and β-Cd(BH4)2 synthesized by temperature controlled mechanical milling

Atomic-scale simulations of the mechanical deformation of nanocrystalline metals

Atomistic simulations of cross-slip of jogged screw dislocations in copper

Atomistic simulations of dislocation processes in copper

Atomistic simulations of jog migration on extended screw dislocations

Atomistic simulations of screw dislocation cross slip in copper and nickel

Automatic Migration Path Exploration for Multivalent Battery Cathodes using Geometrical Descriptors

Autonomous Discovery of Materials for Intercalation Electrodes

Back Cover: Theoretical Insight into the Trends that Guide the Electrochemical Reduction of Carbon Dioxide to Formic Acid (ChemSusChem 4/2016)

CLEASE: a versatile and user-friendly implementation of cluster expansion method

Calculation of Quantum Tunneling for a Spatially Extended Defect: The Dislocation Kink in Copper Has a Low Effective Mass

Calibrated uncertainty for molecular property prediction using ensembles of message passing neural networks

Cation insertion to break the activity/stability relationship for highly active oxygen evolution reaction catalyst

Charge Localization in the Lithium Iron Phosphate Li3Fe2(PO4)3 at High Voltages in Lithium-Ion Batteries.

Cheap Turns Superior: A Linear Regression-Based Correction Method to Reaction Energy from the DFT

Combinatorial selection of a two-dimensional 3d-TM-tetracyanoquinodimethane (TM-TCNQ) monolayer as a high-activity nanocatalyst for CO oxidation

Combined DFT and DEMS investigation of the effect of dopants in secondary zinc-air batteries.

Combinedin situsmall- and wide-angle X-ray scattering studies of TiO2nanoparticle annealing to 1023 K

Communication: the influence of CO2 poisoning on overvoltages and discharge capacity in non-aqueous Li-Air batteries

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

Comparative DFT+U and HSE Study of the Oxygen Evolution Electrocatalysis on Perovskite Oxides

Compensation Effect in the Hydrogenation/Dehydrogenation Kinetics of Metal Hydrides

Computational Design of Catalysts, Electrolytes, and Materials for Energy Storage

Computational Framework for a Systematic Investigation of Anionic Redox Process in Li-Rich Compounds

Computational Screening of Doped α-MnO2 Catalysts for the Oxygen Evolution Reaction

Computational Study of Nb-Doped-SnO2/Pt Interfaces: Dopant Segregation, Electronic Transport, and Catalytic Properties

Correction to Implementation of Constrained DFT for Computing Charge Transfer Rates within the Projector Augmented Wave Method

DFT Study of the Oxygen Reduction Reaction on Carbon-Coated Iron and Iron Carbide

DFT based study of transition metal nano-clusters for electrochemical NH3 production

DFT+U Study of Polaronic Conduction in Li2O2 and Li2CO3: Implications for Li–Air Batteries

Decoupling strain and ligand effects in ternary nanoparticles for improved ORR electrocatalysis.

Dehydrogenation in lithium borohydride/conventional metal hydride composite based on a mutual catalysis

Dehydrogenation kinetics of air-exposed MgH2/Mg2Cu and MgH2/MgCu2 studied with in situ X-ray powder diffraction

Dehydrogenation kinetics of as-received and ball-milled LiAlH 4

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

Descriptors and Thermodynamic Limitations of Electrocatalytic Carbon Dioxide Reduction on Rutile Oxide Surfaces

Designing mixed metal halide ammines for ammonia storage using density functional theory and genetic algorithms

Destabilized LiBH4−NaAlH4 Mixtures Doped with Titanium Based Catalysts

Determination of the of Rate Cross Slip of Screw Dislocations

Direct energy minimization based on exponential transformation in density functional calculations of finite and extended systems

Dynamical Properties of a Ru/MgAl2O4 Catalyst during Reduction and Dry Methane Reforming

Effect of Heat Treatment on the Lithium Ion Conduction of the LiBH4–LiI Solid Solution

Effect of Sb Segregation on Conductance and Catalytic Activity at Pt/Sb-Doped SnO2 Interface: A Synergetic Computational and Experimental Study

Electrochemical Reduction of CO2 on IrxRu(1–x)O2(110) Surfaces

Electrochemical ammonia production on molybdenum nitride nanoclusters

Electroreduction of N2 to Ammonia at Ambient Conditions on Mononitrides of Zr, Nb, Cr, and V: A DFT Guide for Experiments

Energy-entropy competition in cation-hydroxyl interactions at the liquid water-Pt(111) interface

Enhanced Oxygen Reduction Activity by Selective Anion Adsorption on Non-Precious-Metal Catalysts

Equilibrium structure and Ti-catalyzed H2 desorption in NaAlH4 nanoparticles from density functional theory

Erratum: Determination of the Rate of Cross Slip of Screw Dislocations [Phys. Rev. Lett. 85, 3866 (2000)]

Experimental and computational studies on structural transitions in the LiBH4–LiI pseudobinary system

First principles investigation of the activity of thin film Pt, Pd and Au surface alloys for oxygen reduction

First principles investigation of zinc-anode dissolution in zinc-air batteries

From 3D to 2D Co and Ni Oxyhydroxide Catalysts: Elucidation of the Active Site and Influence of Doping on the Oxygen Evolution Activity

Functional Independent Scaling Relation for ORR/OER Catalysts

Genetic Algorithm Procreation Operators for Alloy Nanoparticle Catalysts

Graph neural network interatomic potential ensembles with calibrated aleatoric and epistemic uncertainty on energy and forces

Growth and hydrogenation of ultra-thin Mg films on Mo(111)

Hindered Rotational Energy Barriers of BH4– Tetrahedra in β-Mg(BH4)2 from Quasielastic Neutron Scattering and DFT Calculations

Hydrogen Dynamics in Na3AlH6: A Combined Density Functional Theory and Quasielastic Neutron Scattering Study

Hydrogen Rotational and Translational Diffusion in Calcium Borohydride from Quasielastic Neutron Scattering and DFT Calculations