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First principles molecular dynamics without self-consistent field optimization

Souvatzis, Petros ; Niklasson, Anders Niklasson, Anders (pacrepositoryorg)

arXiv.org, Jan 9, 2014 [Peer Reviewed Journal]

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First-principles studies on facet-dependent photocatalytic properties of BiOI {001} surface

Kong, Ting ; Wei, Xiumei ; Zhu, Gangqiang ; Huang, Yuhong

Journal of Materials Science, May 2017, Vol.52(10), pp.5686-5695 [Peer Reviewed Journal]

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First Principles (DFT) Characterization of RhI/dppp-Catalyzed CH Activation by Tandem 1,2-Addition/1,4-Rh Shift Reactions of Norbornene to Phenylboronic Acid

Kantchev, Eric Assen B ; Pangestu, Surya R ; Zhou, Feng ; Sullivan, Michael B ; Su, Hai-Bin

Chemistry, Nov 17, 2014, Vol.20(47), pp.15625-34 [Peer Reviewed Journal]

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First-principles study on the effect and magnetism of iron segregation in Cu grain boundary

Meng, Fanshun ; Lu, Xiaoming ; Liu, Yongli ; Yang, Qi

Journal of Materials Science, Apr 2017, Vol.52(8), pp.4309-4322 [Peer Reviewed Journal]

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Defect Physics of BiOI as High Efficient Photocatalyst Driven by Visible Light

Dai, Wen‐Wu ; Zhao, Zong‐Yan

Journal of the American Ceramic Society, September 2016, Vol.99(9), pp.3015-3024 [Peer Reviewed Journal]

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Elucidation of Pathways for NO Electroreduction on Pt(111) from First Principles

Clayborne, Andre ; Chun, Hee-Joon ; Rankin, Rees B ; Greeley, Jeff

Angewandte Chemie, Jul 6, 2015, pp.8255-8258 [Peer Reviewed Journal]

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Thickness effect on magnetocrystalline anisotropy of Co/Pd(111) films: A density functional study

Rhim, S ; Hong, Soon May 7, 2015

Journal of Applied Physics, Vol.117(17) [Peer Reviewed Journal]

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Magnetocrystalline anisotropy of the Fe-sublattice in Y2Fe14B systems

Miura Yoshio May 7, 2014

Journal of Applied Physics, Vol.115(17) [Peer Reviewed Journal]

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High frequency local vibrational modes of oxygen doped CdSe

Liu, Lei ; Yu, Peter

Journal of Applied Physics, Nov 21, 2013, Vol.114(19) [Peer Reviewed Journal]

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Reproducibility in density functional theory calculations of solids

Lejaeghere, Kurt ; Bihlmayer, G ; Bjorkman, T ; Blaha, P ; Blugel, S ; Blum, V ; Caliste, D ; Castelli, Ie ; Clark, Sj ; Dal Corso, A ; De Gironcoli, S ; Deutsch, T ; Dewhurst, Jk ; Di Marco, I ; Draxl, C ; Dulak, M ; Eriksson, O ; Flores - Livas, Ja ; Garrity, Kf ; Genovese, L ; Giannozzi, P ; Giantomassi, M ; Goedecker, S ; Gonze, X ; Granas, O ; Gross, Eku ; Gulans, A ; Gygi, F ; Hamann, Dr ; Hasnip, Pj ; Holzwarth, Naw ; Iusan, D ; Jochym, Db ; Jollet, F ; Jones, D ; Kresse, G ; Koepernik, K ; Kucukbenli, E ; Kvashnin, Yo ; Locht, Ilm ; Lubeck, S ; Marsman, M ; Marzari, N ; Nitzsche, U ; Nordstrom, L ; Ozaki, T ; Paulatto, L ; Pickard, Cj ; Poelmans, Ward ; Probert, Mij ; Refson, K ; Richter, M ; Rignanese, Gm ; Saha, S ; Scheffler, M ; Schlipf, M ; Schwarz, K ; Sharma, S ; Tavazza, F ; Thunstrom, P ; Tkatchenko, A ; Torrent, M ; Vanderbilt, D ; Van Setten, Mj ; Van Speybroeck, Veronique ; Wills, Jm ; Yates, Jr ; Zhang, Gx ; Cottenier, Stefaan 2016

SCIENCE, 2016 [Peer Reviewed Journal]

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