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Improved initial guess for minimum energy path calculations

The Journal of chemical physics, 2014-06, Vol.140 (21), p.214106-214106

2014

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Interface band gap narrowing behind open circuit voltage losses in Cu2ZnSnS4 solar cells

Applied physics letters, 2017-02, Vol.110 (8)

2017

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ATK-ForceField: a new generation molecular dynamics software package

Modelling and simulation in materials science and engineering, 2017-10, Vol.25 (8), p.85007

2017

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Theory of rectification in tour wires: the role of electrode coupling

Physical review letters, 2002-09, Vol.89 (13), p.138301-138301, Article 138301

2002

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Conductance switching in a molecular device: The role of side groups and intermolecular interactions

Physical review. B, Condensed matter, 2003-09, Vol.68 (12), Article 121101

2003

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TranSIESTA: A Spice for Molecular Electronics

Annals of the New York Academy of Sciences, 2003-12, Vol.1006 (1), p.212-226

2003

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Determination of low-strain interfaces via geometric matching

Physical review. B, 2017-08, Vol.96 (8), Article 085306

2017

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First-Principles Modeling of Molecular Single-Electron Transistors

Journal of physical chemistry. C, 2010-12, Vol.114 (48), p.20461-20465

Stokbro, Kurt

2010

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Charge Transport in Conjugated Aromatic Molecular Junctions: Molecular Conjugation and Molecule−Electrode Coupling

Journal of physical chemistry. C, 2007-10, Vol.111 (40), p.14893-14902

2007

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Density-functional method for nonequilibrium electron transport

Physical review. B, Condensed matter, 2002-04, Vol.65 (16), Article 165401

2002

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Method for determining optimal supercell representation of interfaces

Journal of physics. Condensed matter, 2017-05, Vol.29 (18), p.185901-185901

2017

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Semiempirical model for nanoscale device simulations

Physical review. B, Condensed matter and materials physics, 2010-08, Vol.82 (7), Article 075420

2010

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First-principles method for electron-phonon coupling and electron mobility: Applications to two-dimensional materials

Physical review. B, 2016-01, Vol.93 (3), Article 035414

2016

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QuantumATK: an integrated platform of electronic and atomic-scale modelling tools

Journal of physics. Condensed matter, 2020-01, Vol.32 (1), p.015901-015901

2020

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General atomistic approach for modeling metal-semiconductor interfaces using density functional theory and nonequilibrium Green's function

Physical review. B, 2016-04, Vol.93 (15), Article 155302

2016

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Efficient First-Principles Calculation of Phonon-Assisted Photocurrent in Large-Scale Solar-Cell Devices

Physical review applied, 2018-07, Vol.10 (1), Article 014026

2018

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Atomic-scale model for the contact resistance of the nickel-graphene interface

Physical review. B, Condensed matter and materials physics, 2012-04, Vol.85 (16), Article 165442

2012

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Scanning Tunneling Microscopy of Self-Assembled Phenylene Ethynylene Oligomers on Au(111) Substrates

Journal of the American Chemical Society, 2004-02, Vol.126 (4), p.1229-1234

2004

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Atomistic simulation of a III-V p-i-n junction: Comparison of density functional and tight-binding approaches

2013 International Conference on Simulation of Semiconductor Processes and Devices (SISPAD), 2013, p.380-383

2013

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First-principles Green's-function method for surface calculations: A pseudopotential localized basis set approach

Physical review. B, 2017-11, Vol.96 (19), Article 195309

2017

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Proximity Band Structure and Spin Textures on Both Sides of Topological-Insulator/Ferromagnetic-Metal Interface and Their Charge Transport Probes

Nano letters, 2017-09, Vol.17 (9), p.5626-5633

2017

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Metal-InGaAs contact resistance calculations from first principles

2016 International Conference on Simulation of Semiconductor Processes and Devices (SISPAD), 2016, p.373-376

2016

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Schottky barrier lowering due to interface states in 2D heterophase devices

Nanoscale advances, 2021-01, Vol.3 (2), p.567-574

2021

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Do Aviram−Ratner Diodes Rectify?

Journal of the American Chemical Society, 2003-04, Vol.125 (13), p.3674-3675

2003

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Self-Assembled Monolayers of CdSe Nanocrystals on Doped GaAs Substrates

Nano letters, 2002-08, Vol.2 (8), p.911-914

2002

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Improved initial guess for minimum energy path calculations

Interface band gap narrowing behind open circuit voltage losses in Cu2ZnSnS4 solar cells

ATK-ForceField: a new generation molecular dynamics software package

Theory of rectification in tour wires: the role of electrode coupling

Conductance switching in a molecular device: The role of side groups and intermolecular interactions

TranSIESTA: A Spice for Molecular Electronics

Determination of low-strain interfaces via geometric matching

First-Principles Modeling of Molecular Single-Electron Transistors

Charge Transport in Conjugated Aromatic Molecular Junctions: Molecular Conjugation and Molecule−Electrode Coupling

Density-functional method for nonequilibrium electron transport

Method for determining optimal supercell representation of interfaces

Semiempirical model for nanoscale device simulations

First-principles method for electron-phonon coupling and electron mobility: Applications to two-dimensional materials

QuantumATK: an integrated platform of electronic and atomic-scale modelling tools

General atomistic approach for modeling metal-semiconductor interfaces using density functional theory and nonequilibrium Green's function

Efficient First-Principles Calculation of Phonon-Assisted Photocurrent in Large-Scale Solar-Cell Devices

Atomic-scale model for the contact resistance of the nickel-graphene interface

Scanning Tunneling Microscopy of Self-Assembled Phenylene Ethynylene Oligomers on Au(111) Substrates

Atomistic simulation of a III-V p-i-n junction: Comparison of density functional and tight-binding approaches

First-principles Green's-function method for surface calculations: A pseudopotential localized basis set approach

Proximity Band Structure and Spin Textures on Both Sides of Topological-Insulator/Ferromagnetic-Metal Interface and Their Charge Transport Probes

Metal-InGaAs contact resistance calculations from first principles

Schottky barrier lowering due to interface states in 2D heterophase devices

Do Aviram−Ratner Diodes Rectify?

Self-Assembled Monolayers of CdSe Nanocrystals on Doped GaAs Substrates

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