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在“Elsevier电子期刊”中，命中：488条，耗时：0.0849605 秒

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1.Theoretical stability and materials synthesis of a chemically ordered MAX phase, Mo₂ScAlC₂, and its two-dimensional derivate Mo₂ScC₂ MXene

作者：Rahele Meshkian ; ^{rahele.meshkian@liu.se} ; Quanzheng Tao ; Martin Dahlqvist ; Jun Lu ; Lars Hultman ; Johanna Rosen

关键词：Laminated structure ; Out-of-plane chemical order ; MAX phase ; 2D material ; MXene ; DFT calculations

刊名：Acta Materialia

出版年：2017

2.Symmetry-guided large-scale shell-model theory

作者：Kristina D. Launey^a ; ^{kristina@baton.phys.lsu.edu" class="auth_mail" title="E-mail the corresponding author} ; Tomas Dytrych^a ; ^b ; Jerry P. Draayer^a

关键词：Ab initio shell-model theory ; Symplectic symmetry ; Collectivity ; Clusters ; Hoyle state ; Orderly patterns in nuclei from first principles

刊名：Progress in Particle and Nuclear Physics

出版年：2016

3.TRIQS/DFTTools: A TRIQS application for ab initio calculations of correlated materials

关键词：Many-body physics ; Strongly-correlated electrons ; Dynamical mean-field theory ; ab-initio calculations

刊名：Computer Physics Communications

出版年：2016

4.Density functional theory study of nitrogen atoms and molecules interacting with Fe(1 1 1) surfaces

作者：M.A. Nosir^a ; ^b ; ^{mohamed_ahmed@ehu.es" class="auth_mail" title="E-mail the corresponding author} ; ^{nosir_phy@yahoo.es" class="auth_mail" title="E-mail the corresponding author} ; L. Martin-Gondre^c ; G.A. Bocan^d ; R. Dí ; ez Muiñ ; o^a ; ^b

关键词：Density functional theory ; Heterogeneous catalysis ; Surface relaxation ; Nitrogen ; Iron surface ; Adsorption energy ; Diffusion

刊名：Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms

出版年：2016

5.Resonance Raman scattering and ab initio calculation of electron energy loss spectra of MoS₂ nanosheets

作者：Anirban Chakraborti^a ; ^{anirban@jnu.ac.in" class="auth_mail" title="E-mail the corresponding author} ; Arun Singh Patel^a ; ^{arunspatel.jnu@gmail.com" class="auth_mail" title="E-mail the corresponding author} ; Pawan K. Kanaujia^b ; Palash Nath^c ; ¹ ; G. Vijaya Prakash^b ; Dirtha Sanyal^d

关键词：MoS2 ; Density functional theory ; Electron energy loss ; Raman scattering

刊名：Physics Letters A

出版年：2016

6.The excited levels of D₂: Measurements and ab initio quantum defect study

作者：M. Glass-Maujean^a ; ^{michele.glass@upmc.fr" class="auth_mail" title="E-mail the corresponding author} ; Ch. Jungen^b ; ^c ; ^{christian.jungen@lac.u-psud.fr" class="auth_mail" title="E-mail the corresponding author} ; G.D. Dickenson^d ; N. de Oliveira^e ; W. Ubachs^d

关键词：Vacuum ultraviolet Fourier-transform spectroscopy ; Molecular deuterium ; Analysis by multichannel quantum defect theory

刊名：Journal of Molecular Spectroscopy

出版年：2016

7.Electronic structure, thermodynamic properties and hydrogenation of LaPtIn and CePtIn compounds by ab-initio methods

作者：Andrzej Jezierski^a ; ^{andrzej.jezierski@ifmpan.poznan.pl" class="auth_mail" title="E-mail the corresponding author} ; Andrzej Szytuła^b

关键词：Electronic structure of compounds ; Density functional theory ; Hydrogen storage ; Thermodynamic properties ; Ab-initio calculations

刊名：Journal of Solid State Chemistry

出版年：2016

8.Enthalpies of formation of TM-X compounds (X=Al, Ga, Si, Ge, Sn). Comparison of ab-initio values and experimental data

作者：Catherine Colinet^a ; ^{ccolinet@simap.grenoble-inp.fr" class="auth_mail" title="E-mail the corresponding author} ; Jean-Claude Tedenac^b

关键词：Enthalpies of formation ; Ab-initio ; Calorimetry

刊名：Calphad

出版年：2016

9.A density functional theory study of electronic properties of substitutional alloying of monolayer MoS₂ and CeS₂ surface models

作者：Abdul Majid^a ; ^c ; ; Zawaria Ghaffar^a ; Usman Ali Rana^b ; Salah Ud-Din Khan^b ; Masato Yoshiya^c

关键词：MoS2 ; Electronic structure ; Ab-initio calculations

刊名：Computational and Theoretical Chemistry

出版年：2016

10.Ab-initio study of structural phase transitions and optoelectronic properties in BeH₂ at increasing pressure

作者：Vikas Nayak ; ^{vikas.nayak88@gmail.com" class="auth_mail" title="E-mail the corresponding author} ; Udai Pratap Verma

关键词：Density functional theory ; Phase transition ; BeH2 ; Hydrogen storage ; Optoelectronic properties

刊名：Journal of Physics and Chemistry of Solids

出版年：2016

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