A density functional theory (DFT) study of CO₂ adsorption on Mg-rich minerals by enhanced charge distributionSOONCHUL KWON; JI IL CHOI; SEUNG GEOL LEE et al.Computational materials science. 2014, Vol 95, pp 181-186, issn 0927-0256, 6 p.Article

A dislocation-based model for high temperature cyclic viscoplasticity of 9-12Cr steelsBARRETT, R. A; O'DONOGHUE, P. E; LEEN, S. B et al.Computational materials science. 2014, Vol 92, pp 286-297, issn 0927-0256, 12 p.Article

A first principle study of electronic band structures and effective mass tensors of thermoelectric materials: PbTe, Mg₂Si, FeGa₃ and CoSb₃SHARMA, Sonu; PANDEY, Sudhir K.Computational materials science. 2014, Vol 85, pp 340-346, issn 0927-0256, 7 p.Article

A further study on representative models for calculating the residual stress based on the instrumented indentation techniqueLEI XIAO; DUYI YE; CHUANYONG CHEN et al.Computational materials science. 2014, Vol 82, pp 476-482, issn 0927-0256, 7 p.Article

A hierarchical multiscale approach for predicting thermo-electro-mechanical behavior of heterogeneous piezoelectric smart materialsJUN LV; KAI YANG; HONGWU ZHANG et al.Computational materials science. 2014, Vol 87, pp 88-99, issn 0927-0256, 12 p.Article

A mean-field interatomic potential for a multi-component β-type titanium alloyYANXIA LIU; HAO WANG; HENAN WU et al.Computational materials science. 2014, Vol 95, pp 414-419, issn 0927-0256, 6 p.Article

A micromechanical study on the deformation kinetics of oriented semicrystalline polymersSEDIGHIAMIRI, A; SENDEN, D. J. A; TRANCHIDA, D et al.Computational materials science. 2014, Vol 82, pp 415-426, issn 0927-0256, 12 p.Article

A three-dimensional dislocation dynamics study of the effects of grain size and shape on strengthening behavior of fcc CuRANGA NIKHIL YELLAKARA; ZHIQIANG WANG.Computational materials science. 2014, Vol 87, pp 253-259, issn 0927-0256, 7 p.Article

Ab initio interface configuration determination for β in Al-Mg-Si: Beyond the constraint of a preserved precipitate stoichiometryEHLERS, Flemming J. H.Computational materials science. 2014, Vol 81, pp 617-629, issn 0927-0256, 13 p.Article

Ab initio studies of structural, elastic and thermal properties of copper indium dichalcogenides (CuInX₂: X = S, Se, Te)SHARMA, Sheetal; VERMA, A. S; BHANDARI, R et al.Computational materials science. 2014, Vol 86, pp 108-117, issn 0927-0256, 10 p.Article

Ab initio study of In_xGa_1―xN ― Performance of the alchemical mixing approximationSCHAROCH, P; WINIARSKI, M. J; POLAK, M. P et al.Computational materials science. 2014, Vol 81, pp 358-365, issn 0927-0256, 8 p.Article

Adaptive cluster expansions and redox-dependent atomic orderingDALACH, P; ELLIS, D. E; VAN DE WALLE, A et al.Computational materials science. 2014, Vol 83, pp 207-211, issn 0927-0256, 5 p.Article

Adsorption and diffusion of lithium on 1T-MoS₂ monolayerXU, B; WANG, L; CHEN, H. J et al.Computational materials science. 2014, Vol 93, pp 86-90, issn 0927-0256, 5 p.Article

An interaction potential for barium sulfide: A molecular dynamics studyRINO, José Pedro.Computational materials science. 2014, Vol 92, pp 334-342, issn 0927-0256, 9 p.Article

Atomistic simulations of Cu₂O bulk and Cu/Cu₂O interface properties by using a new interatomic potentialHALLIL, Abdelmalek; RAULOT, Jean-Marc; CHERKAOUI, Mohammed et al.Computational materials science. 2014, Vol 81, pp 366-373, issn 0927-0256, 8 p.Article

Behavior of Li defects in solid electrolyte lithium thiophosphate Li₇P₃S₁₁: A first principles studyXIONG, K; LONGO, R. C; SANTOSH, K. C et al.Computational materials science. 2014, Vol 90, pp 44-49, issn 0927-0256, 6 p.Article

Bounds on the range of density-functional-theory point-defect levels in semiconductors and insulatorsMODINE, N. A; WRIGHT, A. F; LEE, S. R et al.Computational materials science. 2014, Vol 92, pp 431-438, issn 0927-0256, 8 p.Article

Bridging the length scales through nonlocal hierarchical multiscale modeling schemeRAHMAN, R; FOSTER, J. T.Computational materials science. 2014, Vol 92, pp 401-415, issn 0927-0256, 15 p.Article

Correlating structure topological metrics with bulk composite properties via neural network analysisGERRARD, Dustin D; FULLWOOD, David T; HALVERSON, Denise M et al.Computational materials science. 2014, Vol 91, pp 20-27, issn 0927-0256, 8 p.Article

Correlation between residual stresses and bending in functional electroceramic-based MEMS actuatorMATIN, M. A; OZAKI, K; AKAI, D et al.Computational materials science. 2014, Vol 85, pp 253-258, issn 0927-0256, 6 p.Article

Crystal plasticity based constitutive model for uniaxial ratchetting of polycrystalline magnesium alloyCHAO YU; GUOZHENG KANG; QIANHUA KAN et al.Computational materials science. 2014, Vol 84, pp 63-73, issn 0927-0256, 11 p.Article

Crystal plasticity finite element study of deformation behavior in commonly observed microstructures in lead free solder jointsDARBANDI, Payam; LEE, Tae-Kyu; BIELER, Thomas R et al.Computational materials science. 2014, Vol 85, pp 236-243, issn 0927-0256, 8 p.Article

Crystallization of supercooled liquid and glassy Fe thin filmsVO VAN HOANG; NGUYEN TRUONG LONG; DO NGOC SON et al.Computational materials science. 2014, Vol 95, pp 491-501, issn 0927-0256, 11 p.Article

DFT study of electronic and structural properties of Sm:GaNMAJID, Abdul; AKRAM, Waqas; DAR, Amna et al.Computational materials science. 2014, Vol 88, pp 71-75, issn 0927-0256, 5 p.Article

Desolvation and decomposition of metal (Mn, Co and Ni)-ethylene carbonate complexes: Relevance to battery performanceHAN, Young-Kyu; KEONJOON LEE; SUNWOO KANG et al.Computational materials science. 2014, Vol 81, pp 548-550, issn 0927-0256, 3 p.Article