Atomistic modeling of an impurity element and a metal―impurity system: pure P and Fe―P systemKO, Won-Seok; KIM, Nack J; LEE, Byeong-Joo et al.Journal of physics. Condensed matter (Print). 2012, Vol 24, Num 22, issn 0953-8984, 225002.1-225002.14Article

First principles calculations of hydrogen-induced decrease in the cohesive strength of α-Al₂O₃ single crystalsHUANG, Hai-You; MING WU.Computational materials science. 2012, Vol 54, pp 81-83, issn 0927-0256, 3 p.Article

Cation-π and Lone Pair-π Interactions Combined in One: The First Experimental Evidence of (H3O-Ip)+···π-System Binding in a CrystalNELYUBINA, Yulia V; BARZILOVICH, Petro Yu; ANTIPIN, Mikhail Yu et al.ChemPhysChem (Print). 2011, Vol 12, Num 16, pp 2895-2898, issn 1439-4235, 4 p.Article

Bond length compressibility in hard ReB₂ investigated by x-ray absorption under high pressurePELLICER-PORRES, J; SEGURA, A; MUNOZ, A et al.Journal of physics. Condensed matter (Print). 2010, Vol 22, Num 4, issn 0953-8984, 045701.1-045701.7Article

Coulomb-potential-dependent decohesion of Magnéli phasesREESWINKEL, Thomas; MUSIC, Denis; SCHNEIDER, Jochen M et al.Journal of physics. Condensed matter (Print). 2010, Vol 22, Num 29, issn 0953-8984, 292203.1-292203.4Article

Elastic properties and electronic structures of 4d- and 5d-transition metal mononitridesCHEN, W; JIANG, J. Z.Journal of alloys and compounds. 2010, Vol 499, Num 2, pp 243-254, issn 0925-8388, 12 p.Article

Investigation on Ge_5―xSb_xTe₅ phase-change materials by first-principles methodNAIHUA MIAO; BAISHENG SA; JIAN ZHOU et al.Applied physics. A, Materials science & processing (Print). 2010, Vol 99, Num 4, pp 961-964, issn 0947-8396, 4 p.Article

Mechanism of Zn stabilization in hydroxyapatite and hydrated (0 0 1) surfaces of hydroxyapatiteMATOS, M; TERRA, J; ELLIS, D. E et al.Journal of physics. Condensed matter (Print). 2010, Vol 22, Num 14, issn 0953-8984, 145502.1-145502.7Article

Effect of correlation on energy of solidsTRIPATHI, P; MISRA, G; GOYAL, S. C et al.Physica. B, Condensed matter. 2009, Vol 404, Num 21, pp 3877-3879, issn 0921-4526, 3 p.Article

Interatomic potentials for the Be-C-H systemBJÖRKAS, C; JUSLIN, N; TIMKO, H et al.Journal of physics. Condensed matter (Print). 2009, Vol 21, Num 44, issn 0953-8984, 445002.1-445002.16Article

Long-range empirical potential model: extension to hexagonal close-packed metalsDAI, Y; LI, J. H; LIU, B. X et al.Journal of physics. Condensed matter (Print). 2009, Vol 21, Num 38, issn 0953-8984, 385402.1-385402.10Article

Structural, electronic and magnetic properties of η carbides (Fe3W3C, Fe6W6C, Co3W3C and Co6W6C) from first principles calculationsSUETIN, D. V; SHEIN, I. R; IVANOVSKII, A. L et al.Physica. B, Condensed matter. 2009, Vol 404, Num 20, pp 3544-3549, issn 0921-4526, 6 p.Article

Substitution behavior of Si in Al₃Ti (D0₂₂): a first-principles studyGUOLIANG ZHU; YONGBING DAI; DA SHU et al.Journal of physics. Condensed matter (Print). 2009, Vol 21, Num 41, issn 0953-8984, 415503.1-415503.7Article

Local structure of the thermoelectric material Mg₂Si using XRDSARAVANAN, R; CHARLES ROBERT, M.Journal of alloys and compounds. 2009, Vol 479, Num 1-2, pp 26-31, issn 0925-8388, 6 p.Article

Ab initio calculations on nuclear quadrupole interactions of ^69,71Ga and ¹⁴N nuclei in GaN of ionic crystalJEONG, Junho; CHOH, S. H; SAHOO, N et al.Physica. B, Condensed matter. 2008, Vol 403, Num 13-16, pp 2225-2229, issn 0921-4526, 5 p.Article

Binding between endohedral Na atoms in Si clathrate I; a first principles studyTOMONO, H; EGUCHI, H; TSUMURAYA, K et al.Journal of physics. Condensed matter (Print). 2008, Vol 20, Num 38, issn 0953-8984, 385209.1-385209.6Article

Silicon potentials investigated using density functional theory fitted neural networksSANVILLE, E; BHOLOA, A; SMITH, R et al.Journal of physics. Condensed matter (Print). 2008, Vol 20, Num 28, issn 0953-8984, 285219.1-285219.10Article

The role of valence electron concentration in the cohesive properties of YB_xN_1-x, YC_xN_1-x and YN_xO_1-x compoundsSOTO, G; MORENO-ARMENTA, M. G; REYES-SERRATO, A et al.Journal of alloys and compounds. 2008, Vol 463, Num 1-2, pp 559-563, issn 0925-8388, 5 p.Article

Electron density distributions in derivative crystals of α-rhombohedral boronHOSOI, Shizuka; KIM, Hongki; NAGATA, Tomohiro et al.Journal of the Physical Society of Japan. 2007, Vol 76, Num 4, issn 0031-9015, 044602.1-044602.8Article

Lattice mismatch consequences for the intrinsic characteristics in the dilute (Zn, Se)O alloysBELABBES, A; ZAOUI, A; FERHAT, M et al.Journal of physics. Condensed matter (Print). 2007, Vol 19, Num 45, issn 0953-8984, 456212.1-456212.6Article

ToF-SIMS characterization of uranium hydrideMORRALL, P; PRICE, D. W; NELSON, A. J et al.Philosophical magazine letters. 2007, Vol 87, Num 8, pp 541-547, issn 0950-0839, 7 p.Article

Evaluation of the van der Waals force for atomic force microscopyBRUCH, L. W.Physical review B. Condensed matter and materials physics. 2006, Vol 72, Num 3, pp 033410.1-033410.3, issn 1098-0121Article

Comparative study of alkali metal-doped C₆₀ solidsRANJAN, K; DHARAMVIR, Keya; JINDAL, V. K et al.Physica. B, Condensed matter. 2006, Vol 371, Num 2, pp 232-240, issn 0921-4526, 9 p.Article

New atomic scale simulation models for hydroxides and oxyhydroxidesCHRONEOS, A; DESAI, K; REDFERN, S. E et al.Journal of materials science. 2006, Vol 41, Num 3, pp 675-687, issn 0022-2461, 13 p.Article

Estimation of bonding character of lanthanide by interatomic distance and pseudopotential radiusMAKINO, Y.Journal of alloys and compounds. 2006, Vol 408-12, pp 484-489, issn 0925-8388, 6 p.Conference Paper