Contains the keyword ab initio calculations

Qin W, Lu WC, Zang QJ, Zhao LZ, Chen GJ, Wang CZ, et al. Geometric structures of Ge-n (n=34-39) clusters. Journal of Chemical Physics. 2010;132:214509. Abstract

Chen Q, Ji M, Wang CZ, Ho KM, Biner SB. Core properties of dislocations in YCu and YAg B2 intermetallic compounds. Intermetallics. 2010;18:312-8. Abstract

Wu SQ, Wang CZ, Zhu ZZ, Ho KM. Structural and dynamical heterogeneity in molten Si-rich oxides. Applied Physics Letters. 2010;96:043121. Abstract

Bytautas L, Ruedenberg K. Accurate ab initio potential energy curve of O-2. I. Nonrelativistic full configuration interaction valence correlation by the correlation energy extrapolation by intrinsic scaling method. Journal of Chemical Physics. 2010;132:074109. Abstract

Bytautas L, Matsunaga N, Ruedenberg K. Accurate ab initio potential energy curve of O-2. II. Core-valence correlations, relativistic contributions, and vibration-rotation spectrum. Journal of Chemical Physics. 2010;132:074307. Abstract

Chernyshov AS, Mudryk Y, Paudyal D, Pecharsky VK, Gschneidner KA, Schlagel DL, et al. Magnetostructural transition in Gd5Sb0.5Ge3.5. Physical Review B. 2009;80:184416. Abstract

Hao SG, Kramer MJ, Wang CZ, Ho KM, Nandi S, Kreyssig A, et al. Experimental and ab initio structural studies of liquid Zr2Ni. Physical Review B. 2009;79:104206. Abstract

Hahn SE, Lee Y, Ni N, Canfield PC, Goldman AI, McQueeney RJ, et al. Influence of magnetism on phonons in CaFe2As2 as seen via inelastic x-ray scattering. Physical Review B. 2009;79:220511. Abstract

Bytautas L, Ruedenberg K. Ab initio potential energy curve of F-2. IV. Transition from the covalent to the van der Waals region: Competition between multipolar and correlation forces. Journal of Chemical Physics. 2009;130:204101. Abstract

Ledieu J, Krajci M, Hafner J, Leung L, Wearing LH, McGrath R, et al. Nucleation of Pb starfish clusters on the five-fold Al-Pd-Mn quasicrystal surface. Physical Review B. 2009;79:165430. Abstract