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Pseudopotentials periodic table: From H to PuDAL CORSO, Andrea.Computational materials science. 2014, Vol 95, pp 337-350, issn 0927-0256, 14 p.Article

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Crystal field of rare earth impurities in LaF₃NOVAK, P; KUNES, J; KRUZEK, K et al.Optical materials (Amsterdam). 2014, Vol 37, pp 414-418, issn 0925-3467, 5 p.Article

Electronic Bandgap and Edge Reconstruction in Phosphorene MaterialsLIANGBO LIANG; JUN WANG; WENZHI LIN et al.Nano letters (Print). 2014, Vol 14, Num 11, pp 6400-6406, issn 1530-6984, 7 p.Article

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A Comparative Ab Initio Thermodynamic Study of Oxygen Vacancies in ZnO and SrTiO3: Emphasis on Phonon ContributionGRYAZNOV, Denis; BLOKHIN, Evgeny; SOROKINE, Alexandre et al.Journal of physical chemistry. C. 2013, Vol 117, Num 27, pp 13776-13784, issn 1932-7447, 9 p.Article

Effect of Group-14 and Group-16 Substitution on the Photophysics of Structurally Related Donor―Acceptor PolymersGIBSON, Gregory L; MCCORMICK, Theresa M; SEFEROS, Dwight S et al.Journal of physical chemistry. C. 2013, Vol 117, Num 32, pp 16606-16615, issn 1932-7447, 10 p.Article

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Optimal finite-range atomic basis sets for liquid water and iceCORSETTI, Fabiano; FERNANDEZ-SERRA, M.-V; SOLER, José M et al.Journal of physics. Condensed matter (Print). 2013, Vol 25, Num 43, issn 0953-8984, 435504.1-435504.10Article

Surface-State Engineering for Interconnects on H-Passivated Si(100)KEPENEKIAN, Mikaël; ROBLES, Roberto; JOACHIM, Christian et al.Nano letters (Print). 2013, Vol 13, Num 3, pp 1192-1195, issn 1530-6984, 4 p.Article

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X-ray Spectroscopic Study of the Conduction Band of K3:Anthracene and K3:PhenanthrenePITMAN, Amy L; MCLEOD, John A; KHOZEIMEH SARBISHEH, Elaheh et al.Journal of physical chemistry. C. 2013, Vol 117, Num 38, pp 19616-19621, issn 1932-7447, 6 p.Article

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Finite homogeneous electric fields in the projector augmented wave formalism: Applications to linear and nonlinear responseZWANZIGER, J. W; GALBRAITH, J; KIPOUROSA, Y et al.Computational materials science. 2012, Vol 58, pp 113-118, issn 0927-0256, 6 p.Article

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Physical meaning of the Ewald sum methodPRASANNA, T. R. S.Philosophical magazine letters. 2012, Vol 92, Num 1-3, pp 29-37, issn 0950-0839, 9 p.Article

Ab Initio Calculations of the Transfer and Aggregation of F Centers ir CaF₂SHI, H; CHANG, L; JIA, R et al.Journal of physical chemistry. C. 2012, Vol 116, Num 7, pp 4832-4839, issn 1932-7447, 8 p.Article

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