Journal of Materials Science

Journal of Materials Science, Vol.47, No.21 Entire volume, number list

ISSN: 0022-2461 (Print)

In this Issue (38 articles)

7313 - 7316	Recent advances in first principles computations in materials research Ramprasad R, Kumar V, Fonseca LRC, Tuttle BR
7317 - 7340	From the computer to the laboratory: materials discovery and design using first-principles calculations Hautier G, Jain A, Ong SP
7341 - 7355	Survey of structural and electronic properties of C-60 on close-packed metal surfaces Shi XQ, Van Hove MA, Zhang RQ
7356 - 7366	First principles calculations of H-storage in sorption materials Singh AK, Yakobson BI
7367 - 7384	First-principles DFT modeling of nuclear fuel materials Liu XY, Andersson DA, Uberuaga BP
7385 - 7398	First-principles models for phase stability and radiation defects in structural materials for future fusion power-plant applications Nguyen-Manh D, Lavrentiev MY, Muzyk M, Dudarev SL
7399 - 7416	Recent progress in ab initio simulations of hafnia-based gate stacks Zhu H, Tang C, Fonseca LRC, Ramprasad R
7417 - 7438	Growth and interfacial properties of epitaxial oxides on semiconductors: ab initio insights Garrity KF, Kolpak AM, Ismail-Beigi S
7439 - 7446	DNA sequencing with nanopores from an ab initio perspective Scheicher RH, Grigoriev A, Ahuja R
7447 - 7471	Random-phase approximation and its applications in computational chemistry and materials science Ren XG, Rinke P, Joas C, Scheffler M
7472 - 7481	Electron-phonon coupling and charge-transfer excitations in organic systems from many-body perturbation theory Faber C, Duchemin I, Deutsch T, Attaccalite C, Olevano V, Blase X
7482 - 7497	Native point defects in binary InP semiconductors Mishra R, Restrepo OD, Kumar A, Windl W
7498 - 7514	First principles calculations of oxygen vacancy-ordering effects in resistance change memory materials incorporating binary transition metal oxides Magyari-Kope B, Park SG, Lee HD, Nishi Y
7515 - 7521	Properties of amorphous and crystalline titanium dioxide from first principles Prasai B, Cai B, Underwood MK, Lewis JP, Drabold DA
7522 - 7529	Electron trapping at the lattice Ti atoms adjacent to the Nb dopant in Nb-doped rutile TiO2 Kamisaka H, Mizuguchi N, Yamashita K
7530 - 7541	A blend of first-principles and kinetic lattice Monte Carlo computation to optimize samarium-doped ceria Dholabhai PP, Adams JB
7542 - 7548	GGA+U method from first principles: application to reduction-oxidation properties in ceria-based oxides Peles A
7549 - 7557	Pressure-dependent electronic properties of MgO polymorphs: a first-principles study of Compton profiles and autocorrelation functions Joshi KB, Sharma BK, Paliwal U, Barbiellini B
7558 - 7563	First principles investigation of the structure and stability of LiNiO2 doped with Co and Mn Kim Y
7564 - 7570	Electronic structure of Li2O2 {0001} surfaces Radin MD, Tian F, Siegel DJ
7571 - 7579	Hydrogen uptake by graphene and nucleation of graphane Tsetseris L, Pantelides ST
7580 - 7586	Dielectric permittivity of ultrathin PbTiO3 nanowires from first principles Pilania G, Ramprasad R
7587 - 7593	Polarization, piezoelectric properties, and elastic coefficients of InxGa1-xN solid solutions from first principles Dong L, Alpay SP
7594 - 7600	Ab initio studies of pristine and oxidized Cu3Au(100) and (111) surfaces Leitao AA, Moreira MD, Dias LG, Silva AM, Capaz RB, Achete CA
7601 - 7614	Computing solubility products using ab initio methods Precipitation of NbC in low alloyed steel Klymko T, Sluiter MHF
7615 - 7620	Role of correlation and relativistic effects in MAX phases Sun WW, Luo W, Ahuja R
7621 - 7627	Effects of pressure and vibration on the thermal decomposition of cubic Ti1-xAlxN, Ti1-xZrxN, and Zr1-xAlxN coatings: a first-principles study Wang AJ, Shang SL, Du Y, Chen L, Wang JC, Liu ZK
7628 - 7634	Ab initio molecular dynamics simulation of binary Ni62.5Nb37.5 bulk metallic glass: validation of the cluster-plus-glue-atom model Tian H, Liu H, Zhang C, Zhao JJ, Dong C, Wen B
7635 - 7641	Amorphous structure melt-quenched from defective Ge2Sb2Te5 Sun ZM
7642 - 7652	Evolution of atomic and electronic structure of magnetic Gd-doped gold clusters Shinde PP, Yadav BD, Kumar V
7653 - 7659	Effects of temperature and ferromagnetism on the gamma-Ni/gamma'-Ni3Al interfacial free energy from first principles calculations Mao ZG, Booth-Morrison C, Plotnikov E, Seidman DN
7660 - 7664	First-principles study of CaCu3B4O12 (B=Co, Rh, Ir) Mukherjee S, Sarkar S, Saha-Dasgupta T
7665 - 7670	The role of f-states in the electronic and optical properties of rare-earth trifluorides (RF3, R = Ce and Gd): a full potential study Saini SM
7671 - 7677	Tracing magnetism and pairing in FeTe-based systems Palandage K, Fernando GW, Fang K, Kocharian AN
7678 - 7685	Ab-initio calculation of effective exchange interactions, spin waves, and Curie temperature in L2(1)- and L1(2)-type local moment ferromagnets Galanakis I, Sasioglu E
7686 - 7692	A QM/MM approach for the study of monolayer-protected gold clusters Banerjee S, Montgomery JA, Gascon JA
7693 - 7702	Critical assessment of UO2 classical potentials for thermal conductivity calculations Chernatynskiy A, Flint C, Sinnott SB, Phillpot SR
7703 - 7715	MQSPR modeling in materials informatics: a way to shorten design cycles? Sukumar N, Krein M, Luo Q, Breneman C