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Modern semiempirical electronic structure methods

The Journal of chemical physics, 2024-01, Vol.160 (4)

2024

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Amber free energy tools: Interoperable software for free energy simulations using generalized quantum mechanical/molecular mechanical and machine learning potentials

The Journal of chemical physics, 2024-06, Vol.160 (22)

2024

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Mechanism of proton-coupled electron transfer described with QM/MM implementation of coupled-perturbed density-functional tight-binding

The Journal of chemical physics, 2023-03, Vol.158 (12), p.124107-124107

2023

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Integrated workflows and interfaces for data-driven semi-empirical electronic structure calculations

The Journal of chemical physics, 2024-07, Vol.161 (1)

2024

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Accelerating the density-functional tight-binding method using graphical processing units

The Journal of chemical physics, 2023-02, Vol.158 (8), p.084802-084802

2023

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A Real-Time Time-Dependent Density Functional Tight-Binding Implementation for Semiclassical Excited State Electron–Nuclear Dynamics and Pump–Probe Spectroscopy Simulations

Journal of chemical theory and computation, 2020-07, Vol.16 (7), p.4454-4469

2020

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Kikuchi pattern simulations of backscattered and transmitted electrons

Journal of microscopy (Oxford), 2021-11, Vol.284 (2), p.157-184

2021

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Luminescence behavior of semipolar ( 10 1 ¯ 1 ) InGaN/GaN “bow-tie” structures on patterned Si substrates

Journal of applied physics, 2020-01, Vol.127 (3)

2020

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Treatment of Collinear and Noncollinear Electron Spin within an Approximate Density Functional Based Method

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2007-07, Vol.111 (26), p.5622-5629

2007

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Coincident Electron Channeling and Cathodoluminescence Studies of Threading Dislocations in GaN

Microscopy and microanalysis, 2014-02, Vol.20 (1), p.55-60

2014

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Accelerating the density-functional tight-binding method using graphical processing units

The Journal of chemical physics, 2023-02, Vol.158 (8)

2023

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Coherent control of radiation patterns of nonlinear multiphoton processes in nanoparticles

Scientific reports, 2015-07, Vol.5 (1), p.12040-12040, Article 12040

2015

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Collapsed carbon nanotubes: From nano to mesoscale via density functional theory-based tight-binding objective molecular modeling

Carbon (New York), 2019-03, Vol.143, p.786-792

2019

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ELSI — An open infrastructure for electronic structure solvers

Computer physics communications, 2020-11, Vol.256 (C), p.107459, Article 107459

2020

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Excited Multiplets of Eu in GaN

MRS proceedings, 2011, Vol.1290 (1), Article mrsf10-1290-i03-08

Hourahine, Ben

2011

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Two beam toy model for dislocation contrast in ECCI

Microscopy and microanalysis, 2019-08, Vol.25 (S2), p.1968-1969

2019

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Simple models for InGaN alloys

Physica status solidi. A, Applications and materials science, 2012-01, Vol.209 (1), p.79-82

2012

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Simple models for InGaN alloys : Indium Nitride and Related Alloys

Physica status solidi. A, Applications and materials science, 2012, Vol.209 (1), p.79-82

2012

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Phonon-induced band gap renormalization by dielectric dependent global hybrid density functional tight binding

Physical review. B, 2024-06, Vol.109 (24)

2024

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Hybrid functionals for periodic systems in the density functional tight-binding method

Physical review materials, 2023-06, Vol.7 (6), Article 063802

2023

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Energy-weighted dynamical scattering simulations of electron diffraction modalities in the scanning electron microscope

Ultramicroscopy, 2018-04, Vol.187, p.98-106

2018

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Corrigendum to “Energy-weighted dynamical scattering simulations of electron diffraction modalities in the scanning electron microscope” Ultramicroscopy 187 (2018) 98–106

Ultramicroscopy, 2018-05, Vol.188, p.101-101

2018

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Imaging Threading Dislocations and Surface Steps in Nitride Thin Films Using Electron Backscatter Diffraction

Microscopy and microanalysis, 2023-12, Vol.29 (6), p.1879-1888

2023

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Imaging Extended Defects in Low Z materials using Electron Channelling Contrast Imaging – New Approaches and Challenges

Microscopy and microanalysis, 2019-08, Vol.25 (S2), p.1760-1761

2019

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ELSI — An open infrastructure for electronic structure solvers

Computer physics communications, 2020-06, Vol.256

2020

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Modern semiempirical electronic structure methods

Amber free energy tools: Interoperable software for free energy simulations using generalized quantum mechanical/molecular mechanical and machine learning potentials

Mechanism of proton-coupled electron transfer described with QM/MM implementation of coupled-perturbed density-functional tight-binding

Integrated workflows and interfaces for data-driven semi-empirical electronic structure calculations

Accelerating the density-functional tight-binding method using graphical processing units

A Real-Time Time-Dependent Density Functional Tight-Binding Implementation for Semiclassical Excited State Electron–Nuclear Dynamics and Pump–Probe Spectroscopy Simulations

Kikuchi pattern simulations of backscattered and transmitted electrons

Luminescence behavior of semipolar ( 10 1 ¯ 1 ) InGaN/GaN “bow-tie” structures on patterned Si substrates

Treatment of Collinear and Noncollinear Electron Spin within an Approximate Density Functional Based Method

Coincident Electron Channeling and Cathodoluminescence Studies of Threading Dislocations in GaN

Accelerating the density-functional tight-binding method using graphical processing units

Coherent control of radiation patterns of nonlinear multiphoton processes in nanoparticles

Collapsed carbon nanotubes: From nano to mesoscale via density functional theory-based tight-binding objective molecular modeling

ELSI — An open infrastructure for electronic structure solvers

Excited Multiplets of Eu in GaN

Two beam toy model for dislocation contrast in ECCI

Simple models for InGaN alloys

Simple models for InGaN alloys : Indium Nitride and Related Alloys

Phonon-induced band gap renormalization by dielectric dependent global hybrid density functional tight binding

Hybrid functionals for periodic systems in the density functional tight-binding method

Energy-weighted dynamical scattering simulations of electron diffraction modalities in the scanning electron microscope

Corrigendum to “Energy-weighted dynamical scattering simulations of electron diffraction modalities in the scanning electron microscope” Ultramicroscopy 187 (2018) 98–106

Imaging Threading Dislocations and Surface Steps in Nitride Thin Films Using Electron Backscatter Diffraction

Imaging Extended Defects in Low Z materials using Electron Channelling Contrast Imaging – New Approaches and Challenges

ELSI — An open infrastructure for electronic structure solvers

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