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Very-Large-Scale GPU-Accelerated Nuclear Gradient of Time-Dependent Density Functional Theory with Tamm-Dancoff Approximation and Range-Separated Hybrid Functionals.
Kim I, Jeong D, Weisburn LP, Alexiu A, Van Voorhis T, Rhee YM, Son WJ, Kim HJ, Yim J, Kim S, Cho Y, Jang I, Lee S, Kim DS. Kim I, et al. Among authors: alexiu a. J Chem Theory Comput. 2024 Oct 7. doi: 10.1021/acs.jctc.4c01003. Online ahead of print. J Chem Theory Comput. 2024. PMID: 39373529
Jahn-Teller Distortions and Phase Transitions in LiNiO2: Insights from Ab Initio Molecular Dynamics and Variable-Temperature X-ray Diffraction.
Genreith-Schriever AR, Alexiu A, Phillips GS, Coates CS, Nagle-Cocco LAV, Bocarsly JD, Sayed FN, Dutton SE, Grey CP. Genreith-Schriever AR, et al. Among authors: alexiu a. Chem Mater. 2024 Feb 20;36(5):2289-2303. doi: 10.1021/acs.chemmater.3c02413. eCollection 2024 Mar 12. Chem Mater. 2024. PMID: 38495898 Free PMC article.
[Role of nutritional factors in experimental obesity].
Lemonnier D, Alexiu A, Mackay S, Bourgeois F. Lemonnier D, et al. Among authors: alexiu a. Journ Annu Diabetol Hotel Dieu. 1978:177-85. Journ Annu Diabetol Hotel Dieu. 1978. PMID: 651094 French. No abstract available.