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William Huhn
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Direct and cost-efficient hyperpolarization of long-lived nuclear spin states on universal 15N2-diazirine molecular tags
T Theis, GX Ortiz Jr, AWJ Logan, KE Claytor, Y Feng, WP Huhn, V Blum, ...
Science advances 2 (3), e1501438, 2016
1962016
Hybrid Monte Carlo/molecular dynamics simulation of a refractory metal high entropy alloy
M Widom, WP Huhn, S Maiti, W Steurer
Metallurgical and Materials Transactions A 45 (1), 196-200, 2014
1532014
BaCu2Sn(S,Se)4: Earth-Abundant Chalcogenides for Thin-Film Photovoltaics
D Shin, B Saparov, T Zhu, WP Huhn, V Blum, DB Mitzi
Chemistry of Materials 28 (13), 4771-4780, 2016
1182016
Prediction of A2 to B2 phase transition in the high-entropy alloy Mo-Nb-Ta-W
WP Huhn, M Widom
Jom 65 (12), 1772-1779, 2013
1032013
The elephant in the room of density functional theory calculations
SR Jensen, S Saha, JA Flores-Livas, W Huhn, V Blum, S Goedecker, ...
The journal of physical chemistry letters 8 (7), 1449-1457, 2017
942017
Tunable semiconductors: control over carrier states and excitations in layered hybrid organic-inorganic perovskites
C Liu, W Huhn, KZ Du, A Vazquez-Mayagoitia, D Dirkes, W You, Y Kanai, ...
Physical Review Letters 121 (14), 146401, 2018
792018
I2–II–IV–VI4 (I = Cu, Ag; II = Sr, Ba; IV = Ge, Sn; VI = S, Se): Chalcogenides for Thin-Film Photovoltaics
T Zhu, WP Huhn, GC Wessler, D Shin, B Saparov, DB Mitzi, V Blum
Chemistry of Materials 29 (18), 7868-7879, 2017
782017
One-hundred-three compound band-structure benchmark of post-self-consistent spin-orbit coupling treatments in density functional theory
WP Huhn, V Blum
Physical Review Materials 1 (3), 033803, 2017
722017
ELSI: A unified software interface for Kohn–Sham electronic structure solvers
VW Yu, F Corsetti, A García, WP Huhn, M Jacquelin, W Jia, B Lange, L Lin, ...
Computer Physics Communications 222, 267-285, 2018
702018
Thermodynamic Equilibria in Carbon Nitride Photocatalyst Materials and Conditions for the Existence of Graphitic Carbon Nitride g-C3N4
T Botari, WP Huhn, VWH Lau, BV Lotsch, V Blum
Chemistry of Materials 29 (10), 4445-4453, 2017
492017
Prediction of orientational phase transition in boron carbide
M Widom, WP Huhn
Solid State Sciences 14 (11-12), 1648-1652, 2012
412012
Phase transitions of boron carbide: Pair interaction model of high carbon limit
S Yao, WP Huhn, M Widom
Solid State Sciences 47, 21-26, 2015
282015
Candidate photoferroic absorber materials for thin-film solar cells from naturally occurring minerals: enargite, stephanite, and bournonite
SK Wallace, KL Svane, WP Huhn, T Zhu, DB Mitzi, V Blum, A Walsh
Sustainable Energy & Fuels 1 (6), 1339-1350, 2017
272017
ELSI—An open infrastructure for electronic structure solvers
VW Yu, C Campos, W Dawson, A García, V Havu, B Hourahine, WP Huhn, ...
Computer Physics Communications 256, 107459, 2020
252020
A free energy model of boron carbide
WP Huhn, M Widom
Journal of Statistical Physics 150 (3), 432-441, 2013
232013
GPU acceleration of all-electron electronic structure theory using localized numeric atom-centered basis functions
WP Huhn, B Lange, VW Yu, M Yoon, V Blum
Computer Physics Communications 254, 107314, 2020
212020
Band Gap Tailoring and Structure-Composition Relationship within the Alloyed Semiconductor Cu2BaGe1–xSnxSe4
GC Wessler, T Zhu, JP Sun, A Harrell, WP Huhn, V Blum, DB Mitzi
Chemistry of Materials 30 (18), 6566-6574, 2018
212018
The CECAM electronic structure library and the modular software development paradigm
MJT Oliveira, N Papior, Y Pouillon, V Blum, E Artacho, D Caliste, ...
The Journal of chemical physics 153 (2), 024117, 2020
162020
First-principles calculation of elastic moduli of early-late transition metal alloys
WP Huhn, M Widom, AM Cheung, GJ Shiflet, SJ Poon, J Lewandowski
Physical Review B 89 (10), 104103, 2014
102014
Thermodynamics from first principles: Prediction of phase diagrams and materials properties using density functional theory
WP Huhn
Ph. D. Thesis, 2014
72014
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