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Blum, Volker and Asahi, Ryoji and Autschbach, Jochen and Bannwarth, Christoph and Bihlmayer, Gustav and Blügel, Stefan and Burns, Lori A and Crawford, T Daniel and Dawson, William and de Jong, Wibe Albert and Draxl, Claudia and Filippi, Claudia and Genovese, Luigi and Giannozzi, Paolo and Govind, Niranjan and Hammes-Schiffer, Sharon and Hammond, Jeff R and Hourahine, Benjamin and Jain, Anubhav and Kanai, Yosuke and Kent, Paul R C and Larsen, Ask Hjorth and Lehtola, Susi and Li, Xiaosong and Lindh, Roland and Maeda, Satoshi and Makri, Nancy and Moussa, Jonathan and Nakajima, Takahito and Nash, Jessica A and Oliveira, Micael J T and Patel, Pansy D and Pizzi, Giovanni and Pourtois, Geoffrey and Pritchard, Benjamin P and Rabani, Eran and Reiher, Markus and Reining, Lucia and Ren, Xinguo and Rossi, Mariana and Schlegel, H Bernhard and Seriani, Nicola and Slipchenko, Lyudmila V and Thom, Alexander and Valeev, Edward F and Van Troeye, Benoit and Visscher, Lucas and Vlcĕk, Vojtĕch and Werner, Hans-Joachim and Williams-Young, David B and Windus, Theresa (2024) Roadmap on methods and software for electronic structure based simulations in chemistry and materials. Electronic Structure, 6 (4). 042501. ISSN 2516-1075

Mullen, Ross and Roberts, Joseph W. and Chalker, Paul R. and Oliver, Rachel A. and Hourahine, Ben and Massabuau, Fabien C.P. (2024) Atomic scale observation of threading dislocations in α-Ga2O3. AIP Advances, 14 (11). 115018. ISSN 2158-3226

Stishenko, Pavel and McSloy, Adam and Onat, Berk and Hourahine, Ben and Maurer, Reinhard and Kermode, James and Logsdail, Andrew (2024) Integrated workflows and interfaces for data-driven semi-empirical electronic structure calculations. Journal of Chemical Physics, 161 (1). 012502. ISSN 0021-9606

Tao, Yujun and Giese, Timothy J. and Ekesan, Şölen and Zeng, Jinzhe and Aradi, Bálint and Hourahine, Ben and Aktulga, Hasan Metin and Götz, Andreas W. and Merz, Kenneth M. and York, Darrin M. (2024) Amber free energy tools : Interoperable software for free energy simulations using generalized quantum mechanical/molecular mechanical and machine learning potentials. Journal of Chemical Physics, 160 (22). 224104. ISSN 0021-9606

Barr, K. and Hourahine, B. and Schneider, C. and Höfling, S. and Lagoudakis, K. G. (2024) Towards spin state tailoring of charged excitons in InGaAs quantum dots using oblique magnetic fields. Physical Review B: Condensed Matter and Materials Physics, 109 (7). 075433. ISSN 1098-0121

Hiller, Kieran P and Winkelmann, Aimo and Hourahine, Ben and Starosta, Bohdan and Alasmari, Aeshah and Feng, Peng and Wang, Tao and Parbrook, Peter J and Zubialevich, Vitaly Z and Hagedorn, Sylvia and Walde, Sebastian and Weyers, Markus and Coulon, Pierre-Marie and Shields, Philip A and Bruckbauer, Jochen and Trager-Cowan, Carol (2023) Imaging threading dislocations and surface steps in nitride thin films using electron backscatter diffraction. Microscopy and Microanalysis, 29 (6). pp. 1879-1888. ISSN 1431-9276

van der Heide, Tammo and Aradi, Bálint and Hourahine, Ben and Frauenheim, Thomas and Niehaus, Thomas A. (2023) Hybrid functionals for periodic systems in the density functional tight-binding method. Physical Review Materials, 7 (6). 063802. ISSN 2475-9953

Stishenko, Pavel V. and Keal, Thomas W. and Woodley, Scott M. and Blum, Volker and Hourahine, Benjamin and Maurer, Reinhard J. and Logsdail, Andrew J. (2023) Atomic Simulation Interface (ASI) : application programming interface for electronic structure codes. Journal of Open Source Software, 8 (85). 5186. ISSN 2475-9066

Maag, Denis and Böser, Josua and Witek, Henryk A. and Hourahine, Ben and Elstner, Marcus and Kubař, Tomáš (2023) Mechanism of proton-coupled electron transfer described with QM/MM implementation of coupled-perturbed density-functional tight-binding. Journal of Chemical Physics, 158 (12). 124107. ISSN 0021-9606

Vuong, Van-Quan and Cevallos, Caterina and Hourahine, Ben and Aradi, Bálint and Jakowski, Jacek and Irle, Stephan and Camacho, Cristopher (2023) Accelerating the density-functional tight-binding method using graphical processing units. Journal of Chemical Physics, 158 (8). 084802. ISSN 0021-9606

Naresh-Kumar, G. and Edwards, P. R. and Batten, T. and Nouf-Allehiani, M. and Vilalta-Clemente, A. and Wilkinson, A. J. and Le Boulbar, E. and Shields, P. A. and Starosta, B. and Hourahine, B. and Martin, R. W. and Trager-Cowan, C. (2022) Non-destructive imaging of residual strains in GaN and their effect on optical and electrical properties using correlative light–electron microscopy. Journal of Applied Physics, 131 (7). 075303. ISSN 0021-8979

Winkelmann, Aimo and Nolze, Gert and Cios, Grzegorz and Tokarski, Tomasz and Bała, Piotr and Hourahine, Ben and Trager‐Cowan, Carol (2021) Kikuchi pattern simulations of backscattered and transmitted electrons. Journal of Microscopy, 284 (2). pp. 157-184. ISSN 0022-2720

Yu, Victor Wen-zhe and Campos, Carmen and Dawson, William and García, Alberto and Havu, Ville and Hourahine, Ben and Huhn, William P and Jacquelin, Mathias and Jia, Weile and Keçeli, Murat and Laasner, Raul and Li, Yingzhou and Lin, Lin and Lu, Jianfeng and Moussa, Jonathan and Roman, Jose E and Vázquez-Mayagoitia, Álvaro and Yang, Chao and Blum, Volker (2020) ELSI -- An open infrastructure for electronic structure solvers. Computer Physics Communications, 256. 107459. ISSN 0010-4655

Denholm, J and Hourahine, B (2020) Anomalous Ising freezing times. Journal of Statistical Mechanics: Theory and Experiment, 2020. 093205. ISSN 1742-5468

Trager-Cowan, C. and Alasmari, A. and Avis, W. and Bruckbauer, J. and Edwards, P. R. and Hourahine, B. and Kraeusel, S. and Kusch, G. and Jablon, B. M. and Johnston, R. and Martin, R. W. and McDermott, R. and Naresh-Kumar, G. and Nouf-Allehiani, M. and Pascal, E. and Thomson, D. and Vespucci, S. and Mingard, K. and Parbrook, P. J. and Smith, M. D. and Enslin, J. and Mehnke, F. and Kneissl, M. and Kuhn, C. and Wernicke, T. and Knauer, A. and Hagedorn, S. and Walde, S. and Weyers, M. and Coulon, P-M and Shields, P. A. and Zhang, Y. and Jiu, L. and Gong, Y. and Smith, R. M. and Wang, T. and Winkelmann, A. (2020) Advances in electron channelling contrast imaging and electron backscatter diffraction for imaging and analysis of structural defects in the scanning electron microscope. IOP Conference Series: Materials Science and Engineering, 891 (1). 012023. ISSN 1757-899X

Bonafé, Franco P. and Aradi, Bálint and Hourahine, Ben and Medrano, Carlos R. and Hernández, Federico J. and Frauenheim, Thomas and Sánchez, Cristián G. (2020) 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, 16 (7). pp. 4454-4469. ISSN 1549-9618

Hourahine, B. and Aradi, B. and Blum, V. and Bonafé, F. and Buccheri, A. and Camacho, C. and Cevallos, C. and Deshaye, M.Y. and Dumitrică, T. and Dominguez, A. and Ehlert, S. and Elstner, M. and van der Heide, T. and Hermann, J. and Irle, S. and Kranz, J. J. and Köhler, C. and Kowalczyk, T. and Kubař, T. and Lee, I. S. and Lutsker, V. and Maurer, R. J. and Min, S. K. and Mitchell, I. and Negre, C. and Niehaus, T. A. and Niklasson, A. M. N. and Page, A. J. and Pecchia, A. and Penazzi, G. and Persson, M. P. and Řezáč, J. and Sánchez, C. G. and Sternberg, M. and Stöhr, M. and Stuckenberg, F. and Tkatchenko, A. and Yu, V. W.-z and Frauenheim, T. (2020) DFTB+, a software package for efficient approximate density functional theory based atomistic simulations. Journal of Chemical Physics, 152 (12). 124101. ISSN 0021-9606

Trager-Cowan, Carol and Alasmari, Aeshah and Avis, William and Bruckbauer, Jochen and Edwards, Paul R and Ferenczi, Gergely and Hourahine, Benjamin and Kotzai, Almpes and Kraeusel, Simon and Kusch, Gunnar and Martin, Robert W and McDermott, Ryan and Gunasekar, Naresh and Nouf-Allehiani, M. and Pascal, Elena and Thomson, David and Vespucci, Stefano and Smith, Matthew David and Parbrook, Peter J and Enslin, Johannes and Mehnke, Frank and Kuhn, Christian and Wernicke, Tim and Kneissl, Michael and Hagedorn, Sylvia and Knauer, Arne and Walde, Sebastian and Weyers, Markus and Coulon, Pierre-Marie and Shields, Philip and Bai, J. and Gong, Y. and Jiu, Ling and Zhang, Y. and Smith, Richard and Wang, Tao and Winkelmann, Aimo (2020) Structural and luminescence imaging and characterisation of semiconductors in the scanning electron microscope. Semiconductor Science and Technology, 35 (5). 054001. ISSN 0268-1242

Jablon, B.M. and Mingard, K. and Winkelmann, A. and Naresh-Kumar, G. and Hourahine, B. and Trager-Cowan, C. (2020) Subgrain structure and dislocations in WC-Co hard metals revealed by electron channelling contrast imaging. International Journal of Refractory Metals and Hard Materials, 87. 105159. ISSN 0263-4368

Bruckbauer, Jochen and Trager-Cowan, Carol and Hourahine, Ben and Winkelmann, Aimo and Vennéguès, Philippe and Ipsen, Anja and Yu, Xiang and Zhao, Xunming and Wallace, Michael J. and Edwards, Paul R. and Naresh-Kumar, G. and Hocker, Matthias and Bauer, Sebastian and Müller, Raphael and Bai, Jie and Thonke, Klaus and Wang, Tao and Martin, Robert W. (2020) Luminescence behavior of semipolar (10-11) InGaN/GaN "bow-tie" structures on patterned Si substrates. Journal of Applied Physics, 127 (3). 035705. ISSN 0021-8979

Trager-Cowan, C. and Alasmari, A. and Avis, W. and Bruckbauer, J. and Edwards, P. R. and Hourahine, B. and Kraeusel, S. and Kusch, G. and Johnston, R. and Naresh-Kumar, G. and Martin, R. W. and Nouf-Allehiani, M. and Pascal, E. and Spasevski, L. and Thomson, D. and Vespucci, S. and Parbrook, P. J. and Smith, M. D. and Enslin, J. and Mehnke, F. and Kneissl, M. and Kuhn, C. and Wernicke, T. and Hagedorn, S. and Knauer, A. and Kueller, V. and Walde, S. and Weyers, M. and Coulon, P.-M. and Shields, P. A. and Zhang, Y. and Jiu, L. and Gong, Yipin and Smith, R. M. and Wang, T. and Winkelmann, A. (2019) Scanning electron microscopy as a flexible tool for investigating the properties of UV-emitting nitride semiconductor thin films. Photonics Research, 7 (11). B73-B82. ISSN 2327-9125

Pascal, Elena and Hourahine, Ben and Trager-Cowan, Carol and De Graef, Marc (2019) Two beam toy model for dislocation contrast in ECCI. Microscopy and Microanalysis, 25 (S2). pp. 1968-1969.

Naresh-Kumar, G. and Bruckbauer, J. and Winkelmann, A. and Yu, X. and Hourahine, B. and Edwards, P. R. and Wang, T. and Trager-Cowan, C. and Martin, R. W. (2019) Determining GaN nanowire polarity and its influence on light emission in the scanning electron microscope. Nano Letters, 19 (6). pp. 3863-3870. ISSN 1530-6992

Xu, Hao and Drozdov, Grigorii and Hourahine, Benjamin and Jin Gyu, Park and Sweat, Rebekah and Frauenheim, Thomas and Dumitrică, Traian (2019) Collapsed carbon nanotubes : from nano to mesoscale via density functional theory-based tight-binding objective molecular modeling. Carbon, 143. pp. 786-792. ISSN 0008-6223

Pascal, E. and Hourahine, B. and Naresh-Kumar, G. and Mingard, K. and Trager-Cowan, C. (2018) Dislocation contrast in electron channelling contrast images as projections of strain-like components. Materials Today: Proceedings, 5 (Issue ). 14652–14661. ISSN 2214-7853

Pascal, Elena and Singh, Saransh and Callahan, Patrick G. and Hourahine, Ben and Trager-Cowan, Carol and De Graef, Marc (2018) Energy-weighted dynamical scattering simulations of electron diffraction modalites in the scanning electron microscope. Ultramicroscopy, 187. pp. 98-106. ISSN 0304-3991

Graham, Duncan and Goodacre, Roy and Arnolds, Heike and Masson, Jean-Francois and Schatz, George and Baumberg, Jeremy and Kim, Dong-Ho and Aizpurua, Javier and Lum, William and Silvestri, Alessandro and de Nijs, Bart and Xu, Yikai and Di Martino, Giuliana and Natan, Michael and Schlücker, Sebastian and Wuytens, Pieter and Bruzas, Ian and Kuttner, Christian and Hardy, Mike and Chikkaraddy, Rohit and Martín Sabanés, Natalia and Delfino, Ines and Dawson, Paul and Gawinkowski, Sylwester and Bontempi, Nicolò and Mahajan, Sumeet and Reich, Stephanie and Hourahine, Ben and Bell, Steven and Królikowska, Agata and Porter, Marc and Keeler, Alex and Kamp, Marlous and Fountain, Augustus and Fasolato, Claudia and Giorgis, Fabrizio and Otero, Juan C and Matricardi, Cristiano and Van Duyne, Richard and Lombardi, John and Deckert, Volker and Velleman, Leonora (2017) Theory of SERS enhancement : general discussion. Faraday Discussions, 205. pp. 173-211. ISSN 1359-6640

Pascal, Elena and Singh, Saransh and Hourahine, Ben and Trager-Cowan, Carol and De Graef, Marc (2017) Dynamical simulations of transmission Kikuchi diffraction (TKD) patterns. Microscopy and Microanalysis, 23 (S1). pp. 540-541. ISSN 1431-9276

McArthur, Duncan and Hourahine, Benjamin and Papoff, Francesco (2017) Enhancing ultraviolet spontaneous emission with a designed quantum vacuum. Optics Express, 25 (4). pp. 4162-4179. ISSN 1094-4087

McArthur, D. and Hourahine, B. and Papoff, F. (2017) Coherent control of plasmons in nanoparticles with nonlocal response. Optics Communications, 382. pp. 258-265. ISSN 0030-4018

Naresh-Kumar, G. and Thomson, D. and Nouf-Allehiani, M. and Bruckbauer, J. and Edwards, P. R. and Hourahine, B. and Martin, R. W. and Trager-Cowan, C. (2016) Reprint of : Electron channelling contrast imaging for III-nitride thin film structures. Materials Science in Semiconductor Processing, 55. pp. 19-25. ISSN 1369-8001

Verma, Deepti and Hourahine, Benjamin and Frauenheim, Thomas and James, Richard D. and Dumitrică, Traian (2016) Directional-dependent thickness and bending rigidity of phosphorene. Physical Review B (Condensed Matter), 94 (12). 121404(R). ISSN 0163-1829

Naresh-Kumar, G. and Thomson, D. and Nouf-Allehiani, M. and Bruckbauer, J. and Edwards, P. R. and Hourahine, B. and Martin, R.W. and Trager-Cowan, C. (2016) Electron channelling contrast imaging for III-nitride thin film structures. Materials Science in Semiconductor Processing, 47. pp. 44-50. ISSN 1369-8001

Kaufmann, Nils A.K. and Lahourcade, L. and Hourahine, B. and Martin, D. and Grandjean, N. (2016) Critical impact of Ehrlich-Schwöbel barrier on GaN surface morphology during homoepitaxial growth. Journal of Crystal Growth, 433. pp. 36-42. ISSN 0022-0248

McArthur, Duncan and Hourahine, Ben and Papoff, Francesco (2015) Dataset on coherent control of fields and induced currents in nonlinear multiphoton processes in a nanosphere. Scientific Data, 2. 150064. ISSN 2052-4463

Papoff, Francesco and McArthur, Duncan and Hourahine, Ben (2015) Coherent control of radiation patterns of nonlinear multiphoton processes in nanoparticles. Scientific Reports, 5. 12040. ISSN 2045-2322

Nikiforov, Ilia and Hourahine, Benjamin and Frauenheim, Thomas and Dumitrică, Traian (2014) Formation of helices in graphene nanoribbons under torsion. Journal of Physical Chemistry Letters, 5 (23). 4083–4087. ISSN 1948-7185

Trager-Cowan, C. and Naresh-Kumar, G. and Allehiani, N. and Kraeusel, S. and Hourahine, B. and Vespucci, S. and Thomson, D. and Bruckbauer, J. and Kusch, G. and Edwards, P. R. and Martin, R. W. and Mauder, C. and Day, A. P. and Winkelmann, A. and Vilalta-Clemente, A. and Wilkinson, A. J. and Parbrook, P. J. and Kappers, M. J. and Moram, M. A. and Oliver, R. A. and Humphreys, C. J. and Shields, P. and Le Boulbar, E. D. and Maneuski, D. and O'Shea, V. and Mingard, K. P. (2014) Electron channeling contrast imaging of defects in III-nitride semiconductors. Microscopy and Microanalysis, 20 (S3). pp. 1024-1025. ISSN 1435-8115

McArthur, Duncan and Hourahine, Benjamin and Papoff, Francesco (2014) Evaluation of E. M. fields and energy transport in metallic nanoparticles with near field excitation. Physical Science International Journal, 4 (4). pp. 564-575.

Naresh-Kumar, G. and Bruckbauer, J. and Edwards, P. R. and Kraeusel, S. and Hourahine, B. and Martin, R. W. and Kappers, M. J. and Moram, M. A. and Lovelock, S. and Oliver, R. A. and Humphreys, C. J. and Trager-Cowan, C. (2014) Coincident electron channeling and cathodoluminescence studies of threading dislocations in GaN. Microscopy and Microanalysis, 20 (1). pp. 55-60. ISSN 1431-9276

Imura, Kohei and Ueno, Kosei and Misawa, Hiroaki and Okamoto, Hiromi and McArthur, Duncan and Hourahine, Benjamin and Papoff, Francesco (2014) Plasmon modes in single gold nanodiscs. Optics Express, 22 (10). pp. 12189-12199. ISSN 1094-4087

Nikiforov, Ilia and Hourahine, Benjamin and Aradi, B. and Frauenheim, Th. and Dumitrică, Traian (2013) Ewald summation on a helix : a route to self-consistent charge density-functional based tight-binding objective molecular dynamics. Journal of Chemical Physics, 139. 094110. ISSN 0021-9606

Hourahine, Benjamin and Papoff, Francesco (2013) Optical control of scattering, absorption and lineshape in nanoparticles. Optics Express, 21 (17). pp. 20322-20333. ISSN 1094-4087

Naresh Kumar, G. and Mauder, C and Wang, K.R. and Kraeusel, Simon and Bruckbauer, Jochen and Edwards, P. R. and Hourahine, Benjamin and Kalisch, H. and Vescan, A. and Giesen, C. and Heuken, M and Trampert, A. and Day, A.P. and Trager-Cowan, Carol (2013) Electron channeling contrast imaging studies of nonpolar nitrides using a scanning electron microscope. Applied Physics Letters, 102 (14). 142103. ISSN 0003-6951

Hourahine, B. and Papoff, F. (2012) The geometrical nature of optical resonances : from a sphere to fused dimer nanoparticles. Measurement Science and Technology, 23 (8). 084002. ISSN 0957-0233

Gunasekar, Naresh and Hourahine, Benjamin and Edwards, Paul and Day, A.P. and Winkelmann, Aimo and Wilkinson, A.J. and Parbrook, P.J. and England, G. and Trager-Cowan, Carol (2012) Rapid nondestructive analysis of threading dislocations in wurtzite materials using the scanning electron microscope. Physical Review Letters, 108 (13). 135503. ISSN 1079-7114

Naresh-Kumar, G. and Hourahine, Benjamin and Vilalta-Clemente, A. and Ruterana, P. and Gamarra, P. and Lacam, C. and Tordjman, M. and Forte-Poisson, M. A. di and Parbrook, P. J. and Day, A. P. and England, G. and Trager-Cowan, Carol (2012) Imaging and identifying defects in nitride semiconductor thin films using a scanning electron microscope. Physica Status Solidi A, 209 (3). pp. 424-426. ISSN 1862-6300

Rauch, Christian and Tuomisto, Filip and Vilalta-Clemente, Arantxa and Lacroix, Bertrand and Ruterana, Pierre and Kraeusel, Simon and Hourahine, Benjamin and Schaff, William J. (2012) Defect evolution and interplay in n-type InN. Applied Physics Letters, 100 (9). 091907. ISSN 0003-6951

Kraeusel, Simon and Hourahine, Benjamin (2012) Global search for stable screw dislocation cores in III-N semiconductors. Physica Status Solidi A, 209 (1). pp. 71-74. ISSN 1862-6300

Trager-Cowan, Carol and Gunasekar, Naresh and Hourahine, Benjamin and Edwards, Paul and Bruckbauer, Jochen and Martin, Robert and Mauder, Christof and Day, Austin and England, Gordon and Winkelmann, Aimo and Parbrook, Peter and Wilkinson, Anjus (2012) Applications of electron channeling contrast imaging for characterizing nitride semiconductor thin films. Microscopy and Microanalysis, 18 (S2). pp. 684-685. ISSN 1431-9276

Elfituri, Fathi and Hourahine, Benjamin (2012) Simple models for InGaN alloys. Physica Status Solidi A, 209 (79). pssc.201100147.R1. ISSN 1862-6300

Papoff, Francesco and Hourahine, Benjamin (2011) Geometrical Mie theory for resonances in nanoparticles of any shape. Optics Express, 19 (22). pp. 21432-21444. ISSN 1094-4087

Hourahine, Benjamin (2011) Excited multiplets of Eu in GaN. MRS Online Proceedings Library, 1290. pp. 46-51. ISSN 1946-4274

Hourahine, B. and Aradi, B and Frauenheim, T. (2010) DFTB+ and lanthanides. Journal of Physics Conference Series, 242 (1). 012005. ISSN 1742-6588

Wang, K. and O'Donnell, K.P. and Hourahine, B. and Martin, R.W. and Watson, I.M. and Lorenz, K. and Alves, E. (2009) Luminescence of Eu ions in AlxGa1-xN across the entire alloy composition range. Physical Review B, 80 (12). 125206. ISSN 1098-0121

Holms, K. and Hourahine, B. and Papoff, F. (2009) Calculation of internal and scattered fields of axisymmetric nanoparticles at any point in space. Journal of Optics A: Pure and Applied Optics, 11 (5). 054009. ISSN 1464-4258

Sanna, Simone and Hourahine, Benjamin and Frauenheim, Thomas and Gerstmann, U. (2008) Theoretical study of rare earth point defects in GaN. Physica Status Solidi C, 5 (6). pp. 2358-2360. ISSN 1610-1642

Roqan, I.S. and O'Donnell, K.P. and Trager-Cowan, C. and Hourahine, B. and Martin, R.W. and Lorenz, K. and Alves, E. and As, D.J. and Panfilova, M. and Watson, I.M. (2008) Luminescence spectroscopy of Eu-implanted zincblende GaN. Physica Status Solidi B, 245 (1). pp. 170-173. ISSN 0370-1972

Sanna, Simone and Hourahine, B. and Gerstmann, U. and Frauenheim, Th. (2007) Efficient tight-binding approach for the study of strongly correlated systems. Physical Review B, 76 (15). 155128. ISSN 1098-0121

Knaup, J.M. and Hourahine, B. and Frauenheim, Th. (2007) Initial steps toward automating the fitting of DFTB E-rep(r). Journal of Physical Chemistry A, 111 (26). pp. 5637-5641. ISSN 1089-5639

Hourahine, B. and Sanna, S. and Aradi, B. and Kohler, C. and Niehaus, T. and Frauenheim, T. (2007) Self-Interaction and Strong Correlation in DFTB. Journal of Physical Chemistry A, 111 (26). pp. 5671-5677. ISSN 1089-5639

Aradi, B. and Hourahine, B. and Frauenheim, Th. (2007) DFTB+, a sparse matrix-based implementation of the DFTB method. Journal of Physical Chemistry A, 111 (26). pp. 5678-5684. ISSN 1089-5639

Kohler, Christof and Frauenheim, Thomas and Hourahine, Ben and Seifert, Gotthard and Sternberg, Michael (2007) Treatment of collinear and noncollinear electron spin within an approximate density functional based method. Journal of Physical Chemistry A, 111 (26). pp. 5622-5629. ISSN 1089-5639

Sanna, Simone and Hourahine, B. and Gallauner, Th. and Frauenheim, Th. (2007) An efficient LDA+U based tight binding approach. Journal of Physical Chemistry A, 111 (26). pp. 5665-5670. ISSN 1089-5639

O'Donnell, K.P. and Hourahine, B. (2006) Rare earth doped III-nitrides for optoelectronics. European Physical Journal: Applied Physics, 36 (2). pp. 91-103. ISSN 1286-0042

Hourahine, B. and Jones, R. and Briddon, P.R. (2006) Hydrogen molecules and platelets in germanium. Physica B: Condensed Matter, 376-377. pp. 105-108. ISSN 0921-4526

Hourahine, B. and Sanna, S. and Aradi, B. and Kohler, C. and Frauenheim, Th. (2006) A theoretical study of erbium in GaN. Physica B: Condensed Matter, 376-377. pp. 512-515. ISSN 0921-4526

Fretwurst, E and Adey, J and Al-Ajili, A and Alfieri, G and Allport, PP and Artuso, M and Assouak, S and Avset, BS and Barabashi, L and Barcz, A and Bates, R and Biagi, SF and Bilei, GM and Bisello, D and Blue, A and Blumenau, A and Boisvert, V and Bolla, G and Bondarenko, G and Borchi, E and Borrello, L and Bortoletto, D and Boscardin, M and Bosisio, L and Bowcock, TJV and Brodbeck, TJ and Broz, J and Bruzzi, M and Brzozowski, A and Buda, M and Buhmann, P and Buttar, C and Campabadal, F and Campbell, D and Candelori, A and Casse, G and Cavallini, A and Charron, S and Chilingarov, A and Chren, D and Cindro, V and Collins, P and Coluccia, R and Contarato, D and Coutinho, J and Creanza, D and Cunningham, L and Dalla Betta, GF and Dawson, I and de Boer, W and De Palma, M and Demina, R and Dervan, P and Dittongo, S and Dolezal, Z and Dolgolenko, A and Eberlein, T and Eremin, V and Fall, C and Fasolo, F and Ferbel, T and Fizzotti, F and Fleta, C and Focardi, E and Forton, E and Garcia, C and Garcia-Navarro, JE and Gaubas, E and Genest, MH and Gill, KA and Giolo, K and Glaser, M and Goessling, C and Golovine, V and Sevilla, SG and Gorelov, I and Goss, J and Bates, AG and Gregoire, G and Gregori, P and Grigoriev, E and Grillo, AA and Groza, A and Guskov, J and Haddad, L and Harkonen, J and Hauler, F and Hoeferkamp, M and Honniger, F and Horazdovsky, T and Horisberger, R and Horn, M and Houdayer, A and Hourahine, Benjamin and Hughes, G and Ilyashenko, I and Irmscher, K and Ivanov, A and Jarasiunas, K and Johansen, KMH and Jones, BK and Jones, R and Joram, C and Jungermann, L and Kalinina, E and Kaminski, P and Karpenko, A and Karpov, A and Kazlauskiene, V and Kazukauskas, V and Khivrich, V and Khomenkov, V and Kierstead, J and Klaiber-Lodewigs, J and Klingenberg, R and Kodys, P and Kohout, Z and Korjenevski, S and Koski, M and Kozlowski, R and Kozodaev, M and Kramberger, G and Krasel, O and Kuznetsov, A and Kwan, S and Lagomarsino, S and Lassila-Perini, K and Lastovetsky, V and Latino, G and Lazanu, I and Lazanu, S and Lebedev, A and Lebel, C and Leinonen, K and Leroy, C and Li, Z and Lindstrom, G and Linhart, V and Litovchenko, P and Litovchenko, A and Giudice, AL and Lozano, M and Luczynski, Z and Luukka, P and Macchiolo, A and Makarenko, LF and Mandic, I and Manfredotti, C and Manna, N and Garcia, SM and Marunko, S and Mathieson, K and Melone, J and Menichelli, D and Messineo, A and Metcalfe, J and Miglio, S and Mikuz, M and Miyamoto, J and Moll, M and Monakhov, E and Moscatelli, F and Naoumov, D and Nossarzewska-Orlowska, E and Nysten, J and Olivero, P and Oshea, V and Palviainen, T and Paolini, C and Parkes, C and Pesseri, D and Pein, U and Pellegrini, G and Perera, L and Petasecca, M and Plemonte, C and Pignatel, GU and Pinho, N and Pintilie, I and Pintilie, L and Polivtsev, L and Polozov, P and Popa, A and Popule, J and Pospisil, S and Pozza, A and Radicci, V and Rafi, JM and Rando, R and Roeder, R and Rohe, T and Ronchin, S and Rott, C and Roy, A and Ruzin, A and Sadrozinski, HFW and Sakalauskas, S and Scaringella, M and Schiavulli, L and Schnetzer, S and Schumm, B and Sciortino, S and Scorzoni, A and Segneri, G and Seidel, S and Seiden, A and Sellberg, G and Sellin, P and Sentenac, D and Shipsey, I and Sicho, P and Sloan, T and Solar, M and Son, S and Sopko, B and Sopko, V and Spencer, N and Stahl, J and Stolze, D and Stone, R and Storasta, J and Strokan, N and Sudzius, M and Surma, B and Suvorov, A and Svensson, BG and Tipton, P and Tomasek, M and Tsvetkov, A and Tuominen, E and Tuovinen, E and Tuuva, T and Tylchin, M and Uebersee, H and Uher, J and Ullan, M and Vaitkus, JV and Velthuis, J and Verbitskaya, E and Vrba, V and Wagner, G and Wilhelm, I and Worm, S and Wright, V and Wunstorf, R and Yiuri, Y and Zabierowski, P and Zaluzhny, A and Zavrtanik, M and Zen, M and Zhukov, V and Zorzi, N and Hourahine, Benjamin (2005) Recent advancements in the development of radiation hard semiconductor detectors for S-LHC. Nuclear Instruments and Methods in Physics Research Section A: Accelerators, Spectrometers, Detectors and Associated Equipment, 552 (1-2). pp. 7-19. ISSN 0168-9002

Hiller, M. and Lavrov, E.V. and Weber, J. and Hourahine, B. and Jones, R. and Briddon, P.R. (2005) Interstitial H2 in germanium by Raman scattering and ab initio calculations. Physical Review B: Condensed Matter and Materials Physics, 72 (2005). pp. 153201-1. ISSN 1098-0121

Petit, S. and Jones, R. and Shaw, M.J. and Briddon, P.R. and Hourahine, B. and Frauenheim, T. (2005) Electronic behavior of rare-earth dopants in AlN: A density-functional study. Physical Review B: Condensed Matter and Materials Physics, 72 (2005). 073205. ISSN 1098-0121

Moll, M and Adey, J and Al-Ajili, A and Alfieri, G and Allport, PP and Artuso, M and Assouak, S and Avset, BS and Barabash, L and Barcz, A and Bates, R and Biagi, SF and Bilei, GM and Bisello, D and Blue, A and Blumenau, A and Boisvert, V and Bolla, G and Bondarenko, G and Borchi, E and Borrello, L and Bortoletto, D and Boscardin, M and Bosisio, L and Bowcock, TJV and Brodbeck, TJ and Broz, J and Bruzzi, M and Brzozowski, A and Buda, M and Buhmann, P and Buttar, C and Campabadal, F and Campbell, D and Candelori, A and Casse, G and Cavallini, A and Charron, S and Chilingarov, A and Chren, D and Cindro, V and Collins, P and Coluccia, R and Contarato, D and Coutinho, J and Creanza, D and Cunningham, W and Dalla Betta, GF and Dawson, I and de Boer, W and De Palma, M and Demina, R and Dervan, P and Dittongo, S and Dolezal, Z and Dolgolenko, A and Eberlein, T and Eremin, V and Fall, C and Fasolo, F and Fizzotti, F and Fleta, C and Focardi, E and Forton, E and Fretwurst, E and Garcia, C and Garcia-Navarro, JE and Gaubas, E and Genest, MH and Gill, KA and Giolo, K and Glaser, M and Goessling, C and Golovine, V and Sevilla, SG and Gorelov, I and Goss, J and Bates, AG and Gregoire, G and Gregori, P and Grigoriev, E and Grillo, AA and Groza, A and Guskov, J and Haddad, L and Harkonen, J and Hauler, F and Hoeferkamp, M and Honniger, F and Horazdovsky, T and Horisberger, R and Horn, M and Houdayer, A and Hourahine, Benjamin and Hughes, G and Ilyashenko, I and Irmscher, K and Ivanov, A and Jarasiunas, K and Johansen, KMH and Jones, BK and Jones, R and Joram, C and Jungermann, L and Kalinina, E and Kaminski, P and Karpenko, A and Karpov, A and Kazlauskiene, V and Kazukauskas, V and Khivrich, V and Khomenkov, V and Kierstead, J and Klaiber-Lodewigs, J and Klingenberga, R and Kodys, P and Kohout, Z and Korjenevski, S and Koski, M and Kozlowski, R and Kozodaev, M and Kramberger, G and Krasel, O and Kuznetsov, A and Kwan, S and Lagomarsino, S and Lassila-Perini, K and Lastovetsky, V and Latino, G and Lazanu, S and Lazanu, I and Lebedev, A and Lebel, C and Leinonen, K and Leroy, C and Li, Z and Lindstrom, G and Linhart, V and Litovchenko, A and Litovchenko, P and Lo Giudice, A and Lozano, M and Luczynski, Z and Luukka, P and Macchiolo, A and Makarenko, LF and Mandic, I and Manfredotti, C and Manna, N and marti garcia, S and Marunko, S and Mathieson, K and Melone, J and Menichelli, D and Messineo, A and Metcalfe, J and Miglio, S and Mikuz, M and Miyamoto, J and Monakhov, E and Moscatelli, F and Naoumov, D and Nossarzewska-Orlowska, E and Nysten, J and Olivera, P and OShea, V and Palvialnen, T and Paolini, C and Parkes, C and Passeri, D and Pein, U and Pellegrini, G and Perera, L and Petasecca, K and Piemonte, C and Pignatel, GU and Pinho, N and Pintilie, I and Pintilie, L and Polivtsev, L and Polozov, P and Popa, A and Popule, J and Pospisil, S and Pozza, A and Radicci, V and Rafi, JM and Rando, R and Roeder, R and Rohe, T and Ronchin, S and Rott, C and Roy, A and Ruzin, A and Sadrozinski, HFW and Sakalauskas, S and Scaringella, M and Schiavulli, L and Schnetzer, S and Schumm, B and Sciortino, S and Scorzoni, A and Segneri, G and Seidel, S and Seiden, A and Sellberg, G and Sellin, P and Sentenac, D and Shipsey, I and Sicho, P and Sloan, T and Solar, M and Son, S and Sopko, B and Sopko, V and Spencer, N and Stahl, J and Stolze, D and Stone, R and Storasta, J and Strokan, N and Sudzius, M and Surma, B and Suvorov, A and Svensson, BG and Tipton, P and Tomasek, M and Tsvetkov, A and Tuominen, E and Tuovinen, E and Tuuva, T and Tylchin, M and Uebersee, H and Uher, J and Ullan, M and Vaitkus, JV and Velthuis, J and Verbitskaya, E and Vrba, V and Wagner, G and Wilhelm, I and Worm, S and Wright, V and Wunstorf, R and Yiuri, Y and Zabierowski, P and Zaluzhny, A and Zavrtanik, M and Zen, M and Zhukov, V and Zorzi, N and Hourahine, Benjamin (2005) Development of radiation tolerant semiconductor detectors for the Super-LHC. Nuclear Instruments and Methods in Physics Research Section A: Accelerators, Spectrometers, Detectors and Associated Equipment, 546 (1-2). pp. 99-107. ISSN 0168-9002

Bruzzi, M and Adey, J and Al-Ajili, A and Alexandrov, P and Alfieri, G and Allport, PP and Andreazza, A and Artuso, M and Assouak, S and Avset, BS and Barabash, L and Baranova, E and Barcz, A and Basile, A and Bates, R and Belova, N and Biagi, SF and Bilei, GM and Bisello, D and Blue, A and Blumenau, B and Boisvert, V and Bolla, G and Bondarenko, G and Borchi, E and Borrello, L and Bortoletto, D and Boscardin, M and Bosisio, L and Bowcock, TJV and Brodbeck, TJ and Broz, J and Brukhanov, A and Brzozowski, A and Buda, M and Buhmann, P and Buttar, C and Campabadal, F and Campbell, D and Candelori, A and Casse, G and Cavallini, A and Chilingarov, A and Chren, D and Cindro, V and Citterio, M and Collins, P and Coluccia, R and Contarato, D and Coutinho, J and Creanza, D and Cunningham, W and Cvetkov, V and Dalla Betta, GF and Davies, G and Dawson, I and de Boer, W and De Palma, M and Demina, R and Dervan, P and Dierlamm, A and Dittongo, S and Dobrzanski, L and Dolezal, Z and Dolgolenko, A and Eberlein, T and Eremin, V and Fall, C and Fasolo, F and Ferbel, T and Fizzotti, F and Fleta, C and Focardi, E and Forton, E and Franchenko, S and Fretwurst, E and Gamaz, F and Garcia, C and Garcia-Navarro, JE and Gaubas, E and Genest, MH and Gill, KA and Giolo, K and Glaser, M and Goessling, C and Golovine, V and Sevilla, SG and Gorelov, I and Goss, J and Gouldwell, A and Gregoire, G and Gregori, P and Grigoriev, E and Grigson, C and Grillo, A and Groza, A and Guskov, J and Haddad, L and Harkonen, J and Harding, R and Hauler, F and Hayama, S and Hoeferkamp, M and Honniger, F and Horazdovsky, T and Horisberger, R and Horn, M and Houdayer, A and Hourahine, Benjamin and Hruban, A and Hughes, G and Ilyashenko, I and Irmscher, K and Ivanov, A and Jarasiunas, K and Jin, T and Jones, BK and Jones, R and Joram, C and Jungermann, L and Kalinina, E and Kaminski, P and Karpenko, A and Karpov, A and Kazlauskiene, V and Kazukauskas, V and Khivrich, V and Khomenkov, V and Kierstead, J and Klaiber-Lodewigs, J and Kleverman, M and Klingenberg, R and Kodys, P and Kohout, Z and Korjenevski, S and Kowalik, A and Kozlowski, R and Kozodaev, M and Kramberger, G and Krasel, O and Kuznetsov, A and Kwan, S and Lagomarsino, S and Lari, T and Lassila-Perini, K and Lastovetsky, V and Latino, G and Latushkin, S and Lazanu, S and Lazanu, I and Lebel, C and Leinonen, K and Leroy, C and Li, Z and Lindstrom, G and Lindstrom, L and Linhart, V and Litovchenko, A and Litovchenko, P and Litvinov, V and Lo Giudice, A and Lozano, M and Luczynski, Z and Luukka, P and Macchiolo, A and Mainwood, A and Makarenko, LF and Mandic, I and Manfredotti, C and Garcia, SM and Marunko, S and Mathieson, K and Mozzanti, A and Melone, J and Menichelli, D and Meroni, C and Messineo, A and Miglio, S and Mikuz, M and Miyamoto, J and Moll, M and Monakhov, E and Moscatelli, F and Murin, L and Nava, F and Naoumov, D and Nossarzewska-Orlowska, E and Nummela, S and Nysten, J and Olivero, P and Oshea, V and Palviainen, T and Paolini, C and Parkes, C and Passeri, D and Pein, U and Pellegrini, G and Perera, L and Petasecca, M and Piatkowski, B and Piemonte, C and Pignatel, GU and Pinho, N and Pintilie, I and Pintilie, L and Polivtsev, L and Polozov, P and Popa, AI and Popule, J and Pospisil, S and Pucker, G and Radicci, V and Rafi, JM and Ragusa, F and Rahman, M and Rando, R and Roeder, R and Rohe, T and Ronchin, S and Rott, C and Roy, P and Roy, A and Ruzin, A and Ryazanov, A and Sadrozinski, HFW and Sakalauskas, S and Scaringella, M and Schiavulli, L and Schnetzer, S and Schumm, B and Sciortino, S and Scorzoni, A and Segneri, G and Seidel, S and Seiden, A and Sellberg, G and Sellin, P and Sentenac, D and Shipsey, I and Sicho, P and Sloan, T and Solar, M and Son, S and Sopko, B and Spencer, N and Stahl, J and Stavitski, I and Stolze, D and Stone, R and Storasta, J and Strokan, N and Strupinski, W and Sudzius, M and Surma, B and Suuronen, J and Suvorov, A and Svensson, BG and Tipton, P and Tomasek, M and Troncon, C and Tsvetkov, A and Tuominen, E and Tuovinen, E and Tuuva, T and Tylchin, M and Uebersee, H and Uher, J and Ullan, M and Vaitkus, JV and Vanni, P and Velthuis, J and Verzellesi, G and Verbitskaya, E and Vrba, V and Wagner, G and Wilhelm, I and Worm, S and Wright, V and Wunstorf, R and Zablerowski, P and Zaluzhny, A and Zavrtanik, M and Zen, M and Zhukov, V and Zorzi, N and Hourahine, Benjamin (2005) Radiation-hard semiconductor detectors for SuperLHC. Nuclear Instruments and Methods in Physics Research Section A: Accelerators, Spectrometers, Detectors and Associated Equipment, 541 (1-2). pp. 189-201. ISSN 0168-9002

O'Donnell, K.P. and Katchkanov, V. and Wang, K. and Martin, R.W. and Hourahine, B. and Edwards, P.R. and Nogales, E. and Mosselmans, J.F.W. and De-Vries, B. (2004) Site multiplicity of rare earth ions in III-nitrides. MRS Online Proceedings Library, 831. pp. 527-535. ISSN 0272-9172

Prezzi, D. and Eberlein, T.A.G. and Jones, R. and Hourahine, B. and Briddon, P.R. and Öberg, S. (2004) Hydrogen-related photoluminescent centers in SiC. Physical Review B: Condensed Matter and Materials Physics, 70 (20). 205207. ISSN 1098-0121

Hourahine, B. and Jones, R. (2003) Infrared activity of hydrogen molecules trapped in Si. Physical Review B: Condensed Matter and Materials Physics, 67 (12). 121205(R). ISSN 1098-0121

Andersen, O. and Peaker, A.R. and Dobaczewski, L. and Bonde Nielsen, K. and Hourahine, B. and Jones, R. and Briddon, P.R. and Öberg, S. (2002) Electrical activity of carbon-hydrogen centers in Si. Physical Review B: Condensed Matter and Materials Physics, 66 (23). 235205. ISSN 1098-0121

Hourahine, B. and Jones, R. and Öberg, S. and Briddon, P.R. and Markevich, V.P. and Newman, R.C. and Hermansson, J. and Kleverman, M. and Lindstrom, J.L. and Murin, L.I. and Fukatah, N. and Suezawa, M. (2001) Evidence for H2* trapped by carbon impurities in silicon. Physica B: Condensed Matter, 308-310. pp. 197-201. ISSN 0921-4526

Book Section

Hourahine, Benjamin and McArthur, Duncan and Papoff, Francesco; Wriedt, Thomas and Eremin, Yuri, eds. (2018) Principal modes of Maxwell’s equations. In: The Generalized Multipole Technique for Light Scattering. Springer Series on Atomic, Optical, and Plasma Physics . Springer International Publishing AG, Berlin. ISBN 9783319748900

Hourahine, Benjamin and Holms, Kenneth and Papoff, Francesco; (2012) Accurate light scattering for non spherical particles from Mie-type theory. In: 3rd Workshop on theory, modelling and computational methods for semiconductors (TMCSII). Journal of Physics Conference Series . IOP, GBR.

Jones, R. and Hourahine, Benjamin; O'Donnell, Kevin and Dierolf, Volkmar, eds. (2010) Theoretical modelling of rare Earth dopants in GaN. In: Rare-Earth Doped III-Nitrides for Optoelectronic and Spintronic Applications. Topics in Applied Physics . Springer, Dordrecht, The Netherlands, pp. 1-24. ISBN 9789048128761

Roqan, Iman and Trager-Cowan, Carol and Hourahine, Ben and Lorenz, Katharina and Nogales, Emilio and O'Donnell, Kevin P. and Martin, Robert W. and Alves, Eduardo and Ruffenach, S. and Briot, Olivier; Kuball, M. and Mukai, T. and Myers, T.H. and Redwing, J.M., eds. (2006) Characterization of the blue emission of Tm/Er co-implanted GaN. In: GaN, AIN, InN and Related Materials. Materials Research Society Symposium Proceedings . Materials Research Society, USA, pp. 599-604. ISBN 9781558998469

Monograph

Stishenko, Pavel and McSloy, Adam and Onat, Berk and Hourahine, Ben and Maurer, Renhardt J. and Kermode, James R. and Logsdail, Andrew (2024) Integrated workflows and interfaces for data-driven semi-empirical electronic structure calculations. Other. arXiv.org, Ithaca, NY.

Heide, Tammo van der and Hourahine, Ben and Aradi, Bálint and Frauenheim, Thomas and Niehaus, Thomas A. (2024) Phonon-induced band gap renormalization by dielectric dependent global hybrid density functional tight-binding. Other. arXiv.org, Ithaca, NY.

Heide, Tammo van der and Aradi, Bálint and Hourahine, Ben and Frauenheim, Thomas and Niehaus, Thomas A. (2023) Hybrid functionals for periodic systems in the density functional tight-binding method. Other. arXiv.org, Ithaca, N.Y..

Denholm, James and Hourahine, Ben (2018) Universal behavior in finite 2D kinetic ferromagnets. Preprint / Working Paper. arXiv.org, Ithaca, N.Y..

Other

Hourahine, Ben and Aradi, Bálint and Pecchia, Alessandro and Ehlert, Sebastian and Bonafé, Franco P. and Řezáč, Jan and Buccheri, Alex and Kranz, Julian J. and Dominguez, Adriel and van der Heide, Tammo and Kubař, Thomas and Niehaus, Thomas and Mitchell, Izaac and Camacho, Cristopher and Sánchez, Cristián G. and Aradi, Bálint and Yu, Victor and Cevallos, Caterina and Vitkun, Chris and Penazzi, Gabrielle and Pankov, Yuri (2020) DFTB+ : 20.1. Zenodo, [Geneva].

Hourahine, Benjamin and Aradi, Bálint (2018) DFTB+ : Release 18.1. GitHub, San Francisco, CA..

Aradi, Bálint and Hourahine, Ben (2017) dftbplus/dftbplus [DFTB+] : Release 17.1. Zenodo.