Works matching IS 00222461 AND DT 2012 AND VI 47 AND IP 21

Results: 38

First-principles DFT modeling of nuclear fuel materials.

Published in:

Journal of Materials Science, 2012, v. 47, n. 21, p. 7367, doi. 10.1007/s10853-012-6471-6

By:

Liu, X.-Y.;
Andersson, D.;
Uberuaga, B.

Publication type:

Article

A QM/MM approach for the study of monolayer-protected gold clusters.

Published in:

Journal of Materials Science, 2012, v. 47, n. 21, p. 7686, doi. 10.1007/s10853-012-6356-8

By:

Banerjee, Sandipan;
Montgomery, John;
Gascón, José

Publication type:

Article

Critical assessment of UO classical potentials for thermal conductivity calculations.

Published in:

Journal of Materials Science, 2012, v. 47, n. 21, p. 7693, doi. 10.1007/s10853-011-6230-0

By:

Chernatynskiy, Aleksandr;
Flint, Charles;
Sinnott, Susan;
Phillpot, Simon

Publication type:

Article

First principles investigation of the structure and stability of LiNiO doped with Co and Mn.

Published in:

Journal of Materials Science, 2012, v. 47, n. 21, p. 7558, doi. 10.1007/s10853-012-6299-0

By:

Kim, Yongseon

Publication type:

Article

Ab-initio calculation of effective exchange interactions, spin waves, and Curie temperature in L2- and L1-type local moment ferromagnets.

Published in:

Journal of Materials Science, 2012, v. 47, n. 21, p. 7678, doi. 10.1007/s10853-012-6285-6

By:

Galanakis, I.;
Şaşıoğlu, E.

Publication type:

Article

Ab initio molecular dynamics simulation of binary NiNb bulk metallic glass: validation of the cluster-plus-glue-atom model.

Published in:

Journal of Materials Science, 2012, v. 47, n. 21, p. 7628, doi. 10.1007/s10853-012-6306-5

By:

Tian, Hua;
Liu, Hong;
Zhang, Chong;
Zhao, Jijun;
Dong, Chuang;
Wen, Bin

Publication type:

Article

Effects of pressure and vibration on the thermal decomposition of cubic TiAlN, TiZrN, and ZrAlN coatings: a first-principles study.

Published in:

Journal of Materials Science, 2012, v. 47, n. 21, p. 7621, doi. 10.1007/s10853-011-6223-z

By:

Wang, Aijun;
Shang, Shun-Li;
Du, Yong;
Chen, Li;
Wang, Jianchuan;
Liu, Zi-Kui

Publication type:

Article

Survey of structural and electronic properties of C on close-packed metal surfaces.

Published in:

Journal of Materials Science, 2012, v. 47, n. 21, p. 7341, doi. 10.1007/s10853-012-6361-y

By:

Shi, Xing-Qiang;
Hove, Michel;
Zhang, Rui-Qin

Publication type:

Article

Polarization, piezoelectric properties, and elastic coefficients of InGaN solid solutions from first principles.

Published in:

Journal of Materials Science, 2012, v. 47, n. 21, p. 7587, doi. 10.1007/s10853-012-6351-0

By:

Dong, L.;
Alpay, S.

Publication type:

Article

A blend of first-principles and kinetic lattice Monte Carlo computation to optimize samarium-doped ceria.

Published in:

Journal of Materials Science, 2012, v. 47, n. 21, p. 7530, doi. 10.1007/s10853-012-6398-y

By:

Dholabhai, Pratik;
Adams, James

Publication type:

Article

Electron-phonon coupling and charge-transfer excitations in organic systems from many-body perturbation theory.

Published in:

Journal of Materials Science, 2012, v. 47, n. 21, p. 7472, doi. 10.1007/s10853-012-6401-7

By:

Faber, Carina;
Duchemin, Ivan;
Deutsch, Thierry;
Attaccalite, Claudio;
Olevano, Valerio;
Blase, Xavier

Publication type:

Article

Effects of temperature and ferromagnetism on the γ-Ni/γ′-NiAl interfacial free energy from first principles calculations.

Published in:

Journal of Materials Science, 2012, v. 47, n. 21, p. 7653, doi. 10.1007/s10853-012-6399-x

By:

Mao, Zugang;
Booth-Morrison, Christopher;
Plotnikov, Elizaveta;
Seidman, David

Publication type:

Article

Dielectric permittivity of ultrathin PbTiO nanowires from first principles.

Published in:

Journal of Materials Science, 2012, v. 47, n. 21, p. 7580, doi. 10.1007/s10853-012-6411-5

By:

Pilania, G.;
Ramprasad, R.

Publication type:

Article

Properties of amorphous and crystalline titanium dioxide from first principles.

Published in:

Journal of Materials Science, 2012, v. 47, n. 21, p. 7515, doi. 10.1007/s10853-012-6439-6

By:

Prasai, Binay;
Cai, Bin;
Underwood, M.;
Lewis, James;
Drabold, D.

Publication type:

Article

Hydrogen uptake by graphene and nucleation of graphane.

Published in:

Journal of Materials Science, 2012, v. 47, n. 21, p. 7571, doi. 10.1007/s10853-012-6447-6

By:

Tsetseris, Leonidas;
Pantelides, Sokrates

Publication type:

Article

The role of f-states in the electronic and optical properties of rare-earth trifluorides (RF, R = Ce and Gd): a full potential study.

Published in:

Journal of Materials Science, 2012, v. 47, n. 21, p. 7665, doi. 10.1007/s10853-012-6459-2

By:

Saini, Sapan

Publication type:

Article

Ab initio studies of pristine and oxidized CuAu(100) and (111) surfaces.

Published in:

Journal of Materials Science, 2012, v. 47, n. 21, p. 7594, doi. 10.1007/s10853-012-6468-1

By:

Leitão, Alexandre;
Moreira, M.;
Dias, L.;
Silva, Alexander;
Capaz, Rodrigo;
Achete, C.

Publication type:

Article

Electron trapping at the lattice Ti atoms adjacent to the Nb dopant in Nb-doped rutile TiO.

Published in:

Journal of Materials Science, 2012, v. 47, n. 21, p. 7522, doi. 10.1007/s10853-012-6491-2

By:

Kamisaka, Hideyuki;
Mizuguchi, Nanako;
Yamashita, Koichi

Publication type:

Article

Growth and interfacial properties of epitaxial oxides on semiconductors: ab initio insights.

Published in:

Journal of Materials Science, 2012, v. 47, n. 21, p. 7417, doi. 10.1007/s10853-012-6425-z

By:

Garrity, Kevin;
Kolpak, Alexie;
Ismail-Beigi, Sohrab

Publication type:

Article

First-principles study of CaCu3B4O12 (B=Co, Rh, Ir).

Published in:

Journal of Materials Science, 2012, v. 47, n. 21, p. 7660, doi. 10.1007/s10853-012-6530-z

By:

Mukherjee, Swarnakamal;
Sarkar, Soumyajit;
Saha-Dasgupta, T.

Publication type:

Article

From the computer to the laboratory: materials discovery and design using first-principles calculations.

Published in:

Journal of Materials Science, 2012, v. 47, n. 21, p. 7317, doi. 10.1007/s10853-012-6424-0

By:

Hautier, Geoffroy;
Jain, Anubhav;
Ong, Shyue

Publication type:

Article

Pressure-dependent electronic properties of MgO polymorphs: a first-principles study of Compton profiles and autocorrelation functions.

Published in:

Journal of Materials Science, 2012, v. 47, n. 21, p. 7549, doi. 10.1007/s10853-012-6521-0

By:

Joshi, K.;
Sharma, B.;
Paliwal, U.;
Barbiellini, B.

Publication type:

Article

First principles calculations of H-storage in sorption materials.

Published in:

Journal of Materials Science, 2012, v. 47, n. 21, p. 7356, doi. 10.1007/s10853-012-6551-7

By:

Singh, Abhishek;
Yakobson, Boris

Publication type:

Article

Recent progress in ab initio simulations of hafnia-based gate stacks.

Published in:

Journal of Materials Science, 2012, v. 47, n. 21, p. 7399, doi. 10.1007/s10853-012-6568-y

By:

Zhu, H.;
Tang, C.;
Fonseca, L.;
Ramprasad, R.

Publication type:

Article

Electronic structure of Li2O2 {0001} surfaces.

Published in:

Journal of Materials Science, 2012, v. 47, n. 21, p. 7564, doi. 10.1007/s10853-012-6552-6

By:

Radin, Maxwell;
Tian, Feng;
Siegel, Donald

Publication type:

Article

Amorphous structure melt-quenched from defective GeSbTe.

Published in:

Journal of Materials Science, 2012, v. 47, n. 21, p. 7635, doi. 10.1007/s10853-012-6607-8

By:

Sun, Zhimei

Publication type:

Article

Random-phase approximation and its applications in computational chemistry and materials science.

Published in:

Journal of Materials Science, 2012, v. 47, n. 21, p. 7447, doi. 10.1007/s10853-012-6570-4

By:

Ren, Xinguo;
Rinke, Patrick;
Joas, Christian;
Scheffler, Matthias

Publication type:

Article

Tracing magnetism and pairing in FeTe-based systems.

Published in:

Journal of Materials Science, 2012, v. 47, n. 21, p. 7671, doi. 10.1007/s10853-012-6608-7

By:

Palandage, K.;
Fernando, G.;
Fang, Kun;
Kocharian, A.

Publication type:

Article

Role of correlation and relativistic effects in MAX phases.

Published in:

Journal of Materials Science, 2012, v. 47, n. 21, p. 7615, doi. 10.1007/s10853-012-6609-6

By:

Sun, Weiwei;
Luo, Wei;
Ahuja, Rajeev

Publication type:

Article

Computing solubility products using ab initio methods.

Published in:

Journal of Materials Science, 2012, v. 47, n. 21, p. 7601, doi. 10.1007/s10853-012-6590-0

By:

Klymko, T.;
Sluiter, M.

Publication type:

Article

Native point defects in binary InP semiconductors.

Published in:

Journal of Materials Science, 2012, v. 47, n. 21, p. 7482, doi. 10.1007/s10853-012-6595-8

By:

Mishra, Rohan;
Restrepo, Oscar;
Kumar, Ashutosh;
Windl, Wolfgang

Publication type:

Article

Evolution of atomic and electronic structure of magnetic Gd-doped gold clusters.

Published in:

Journal of Materials Science, 2012, v. 47, n. 21, p. 7642, doi. 10.1007/s10853-012-6632-7

By:

Shinde, Prashant;
Yadav, Brahm;
Kumar, Vijay

Publication type:

Article

First principles calculations of oxygen vacancy-ordering effects in resistance change memory materials incorporating binary transition metal oxides.

Published in:

Journal of Materials Science, 2012, v. 47, n. 21, p. 7498, doi. 10.1007/s10853-012-6638-1

By:

Magyari-Köpe, Blanka;
Park, Seong;
Lee, Hyung-Dong;
Nishi, Yoshio

Publication type:

Article

MQSPR modeling in materials informatics: a way to shorten design cycles?

Published in:

Journal of Materials Science, 2012, v. 47, n. 21, p. 7703, doi. 10.1007/s10853-012-6639-0

By:

Sukumar, N.;
Krein, Michael;
Luo, Qiong;
Breneman, Curt

Publication type:

Article

First-principles models for phase stability and radiation defects in structural materials for future fusion power-plant applications.

Published in:

Journal of Materials Science, 2012, v. 47, n. 21, p. 7385, doi. 10.1007/s10853-012-6657-y

By:

Nguyen-Manh, D.;
Lavrentiev, M.;
Muzyk, M.;
Dudarev, S.

Publication type:

Article

DNA sequencing with nanopores from an ab initio perspective.

Published in:

Journal of Materials Science, 2012, v. 47, n. 21, p. 7439, doi. 10.1007/s10853-012-6671-0

By:

Scheicher, Ralph;
Grigoriev, Anton;
Ahuja, Rajeev

Publication type:

Article

GGA+U method from first principles: application to reduction-oxidation properties in ceria-based oxides.

Published in:

Journal of Materials Science, 2012, v. 47, n. 21, p. 7542, doi. 10.1007/s10853-012-6423-1

By:

Peles, Amra

Publication type:

Article

Recent advances in first principles computations in materials research.

Published in:

Journal of Materials Science, 2012, v. 47, n. 21, p. 7313, doi. 10.1007/s10853-012-6736-0

By:

Ramprasad, R.;
Kumar, V.;
Fonseca, L.;
Tuttle, B.

Publication type:

Article

Works matching IS 00222461 AND DT 2012 AND VI 47 AND IP 21

First-principles DFT modeling of nuclear fuel materials.

A QM/MM approach for the study of monolayer-protected gold clusters.

Critical assessment of UO classical potentials for thermal conductivity calculations.

First principles investigation of the structure and stability of LiNiO doped with Co and Mn.

Ab-initio calculation of effective exchange interactions, spin waves, and Curie temperature in L2- and L1-type local moment ferromagnets.

Ab initio molecular dynamics simulation of binary NiNb bulk metallic glass: validation of the cluster-plus-glue-atom model.

Effects of pressure and vibration on the thermal decomposition of cubic TiAlN, TiZrN, and ZrAlN coatings: a first-principles study.

Survey of structural and electronic properties of C on close-packed metal surfaces.

Polarization, piezoelectric properties, and elastic coefficients of InGaN solid solutions from first principles.

A blend of first-principles and kinetic lattice Monte Carlo computation to optimize samarium-doped ceria.

Electron-phonon coupling and charge-transfer excitations in organic systems from many-body perturbation theory.

Effects of temperature and ferromagnetism on the γ-Ni/γ′-NiAl interfacial free energy from first principles calculations.

Dielectric permittivity of ultrathin PbTiO nanowires from first principles.

Properties of amorphous and crystalline titanium dioxide from first principles.

Hydrogen uptake by graphene and nucleation of graphane.

The role of f-states in the electronic and optical properties of rare-earth trifluorides (RF, R = Ce and Gd): a full potential study.

Ab initio studies of pristine and oxidized CuAu(100) and (111) surfaces.

Electron trapping at the lattice Ti atoms adjacent to the Nb dopant in Nb-doped rutile TiO.

Growth and interfacial properties of epitaxial oxides on semiconductors: ab initio insights.

First-principles study of CaCu<sub>3</sub>B<sub>4</sub>O<sub>12</sub> (B=Co, Rh, Ir).

From the computer to the laboratory: materials discovery and design using first-principles calculations.

Pressure-dependent electronic properties of MgO polymorphs: a first-principles study of Compton profiles and autocorrelation functions.

First principles calculations of H-storage in sorption materials.

Recent progress in ab initio simulations of hafnia-based gate stacks.

Electronic structure of Li<sub>2</sub>O<sub>2</sub> {0001} surfaces.

Amorphous structure melt-quenched from defective GeSbTe.

Random-phase approximation and its applications in computational chemistry and materials science.

Tracing magnetism and pairing in FeTe-based systems.

Role of correlation and relativistic effects in MAX phases.

Computing solubility products using ab initio methods.

Native point defects in binary InP semiconductors.

Evolution of atomic and electronic structure of magnetic Gd-doped gold clusters.

First principles calculations of oxygen vacancy-ordering effects in resistance change memory materials incorporating binary transition metal oxides.

MQSPR modeling in materials informatics: a way to shorten design cycles?

First-principles models for phase stability and radiation defects in structural materials for future fusion power-plant applications.

DNA sequencing with nanopores from an ab initio perspective.

GGA+U method from first principles: application to reduction-oxidation properties in ceria-based oxides.

Recent advances in first principles computations in materials research.