Ben Hourahine

Affiliations

Department of Physics, University of Strathclyde, Glasgow G4 0NG, United Kingdom.

ORCID: 0000-0002-7667-7101

Publications (9)

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

The Journal of chemical physics

Avec: Denis Maag , Josua Böser , Henryk A Witek , Marcus Elstner , Tomáš Kubař

DFTB+, a software package for efficient approximate density functional theory based atomistic simulations.

The Journal of chemical physics

Avec: B Hourahine , B Aradi , V Blum , F Bonafé , A Buccheri , C Camacho , C Cevallos , M Y Deshaye , T Dumitrică , A Dominguez , S Ehlert , M Elstner , T van der Heide , J Hermann , S Irle , J J Kranz , C Köhler , T Kowalczyk , T Kubař , I S Lee , V Lutsker , R J Maurer , S K Min , I Mitchell , C Negre , T A Niehaus , A M N Niklasson , A J Page , A Pecchia , G Penazzi , M P Persson , J Řezáč , C G Sánchez , M Sternberg , M Stöhr , F Stuckenberg , A Tkatchenko , V W-Z Yu , T Frauenheim

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

The Journal of chemical physics

Avec: Pavel Stishenko , Adam McSloy , Berk Onat , Reinhard J Maurer , James R Kermode , Andrew Logsdail

Determining GaN Nanowire Polarity and its Influence on Light Emission in the Scanning Electron Microscope.

Nano letters

Avec: G Naresh-Kumar , J Bruckbauer , A Winkelmann , X Yu , B Hourahine , P R Edwards , T Wang , C Trager-Cowan , R W Martin

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

The Journal of chemical physics

Avec: Van-Quan Vuong , Caterina Cevallos , Bálint Aradi , Jacek Jakowski , Stephan Irle , Cristopher Camacho

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

Avec: Franco P Bonafé , Bálint Aradi , Carlos R Medrano , Federico J Hernández , Thomas Frauenheim , Cristián G Sánchez

Kikuchi pattern simulations of backscattered and transmitted electrons.

Journal of microscopy

Avec: Aimo Winkelmann , Gert Nolze , Grzegorz Cios , Tomasz Tokarski , Piotr Bała , Carol Trager-Cowan

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

Avec: Yujun Tao , Timothy J Giese , Şölen Ekesan , Jinzhe Zeng , Bálint Aradi , Hasan Metin Aktulga , Andreas W Götz , Kenneth M Merz , Darrin M York

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

Microscopy and microanalysis : the official journal of Microscopy Society of America, Microbeam Analysis Society, Microscopical Society of Canada

Avec: Kieran P Hiller , Aimo Winkelmann , Bohdan Starosta , Aeshah Alasmari , Peng Feng , Tao Wang , Peter J Parbrook , Vitaly Z Zubialevich , Sylvia Hagedorn , Sebastian Walde , Markus Weyers , Pierre-Marie Coulon , Philip A Shields , Jochen Bruckbauer , Carol Trager-Cowan

Réseau de co-auteurs

Bálint Aradi 3 collaborations

B Hourahine 2 collaborations

Aimo Winkelmann 2 collaborations

Carol Trager-Cowan 2 collaborations

Denis Maag 1 collaboration

Josua Böser 1 collaboration

Henryk A Witek 1 collaboration

Marcus Elstner 1 collaboration

Tomáš Kubař 1 collaboration

B Aradi 1 collaboration

V Blum 1 collaboration

F Bonafé 1 collaboration

A Buccheri 1 collaboration

C Camacho 1 collaboration

C Cevallos 1 collaboration

M Y Deshaye 1 collaboration

T Dumitrică 1 collaboration

A Dominguez 1 collaboration

S Ehlert 1 collaboration

M Elstner 1 collaboration

T van der Heide 1 collaboration

J Hermann 1 collaboration

S Irle 1 collaboration

J J Kranz 1 collaboration

C Köhler 1 collaboration

T Kowalczyk 1 collaboration

T Kubař 1 collaboration

I S Lee 1 collaboration

V Lutsker 1 collaboration

R J Maurer 1 collaboration

S K Min 1 collaboration

I Mitchell 1 collaboration

C Negre 1 collaboration

T A Niehaus 1 collaboration

A M N Niklasson 1 collaboration

A J Page 1 collaboration

A Pecchia 1 collaboration

G Penazzi 1 collaboration

M P Persson 1 collaboration

J Řezáč 1 collaboration

C G Sánchez 1 collaboration

M Sternberg 1 collaboration

M Stöhr 1 collaboration

F Stuckenberg 1 collaboration

A Tkatchenko 1 collaboration

V W-Z Yu 1 collaboration

T Frauenheim 1 collaboration

Pavel Stishenko 1 collaboration

Adam McSloy 1 collaboration

Berk Onat 1 collaboration

Reinhard J Maurer 1 collaboration

James R Kermode 1 collaboration

Andrew Logsdail 1 collaboration

G Naresh-Kumar 1 collaboration

J Bruckbauer 1 collaboration

A Winkelmann 1 collaboration

X Yu 1 collaboration

P R Edwards 1 collaboration

T Wang 1 collaboration

C Trager-Cowan 1 collaboration

R W Martin 1 collaboration

Van-Quan Vuong 1 collaboration

Caterina Cevallos 1 collaboration

Jacek Jakowski 1 collaboration

Stephan Irle 1 collaboration

Cristopher Camacho 1 collaboration

Franco P Bonafé 1 collaboration

Carlos R Medrano 1 collaboration

Federico J Hernández 1 collaboration

Thomas Frauenheim 1 collaboration

Cristián G Sánchez 1 collaboration

Gert Nolze 1 collaboration

Grzegorz Cios 1 collaboration

Tomasz Tokarski 1 collaboration

Piotr Bała 1 collaboration

Yujun Tao 1 collaboration

Timothy J Giese 1 collaboration

Şölen Ekesan 1 collaboration

Jinzhe Zeng 1 collaboration

Hasan Metin Aktulga 1 collaboration

Andreas W Götz 1 collaboration

Kenneth M Merz 1 collaboration

Darrin M York 1 collaboration

Kieran P Hiller 1 collaboration

Bohdan Starosta 1 collaboration

Aeshah Alasmari 1 collaboration

Peng Feng 1 collaboration

Tao Wang 1 collaboration

Peter J Parbrook 1 collaboration

Vitaly Z Zubialevich 1 collaboration

Sylvia Hagedorn 1 collaboration

Sebastian Walde 1 collaboration

Markus Weyers 1 collaboration

Pierre-Marie Coulon 1 collaboration

Philip A Shields 1 collaboration

Jochen Bruckbauer 1 collaboration