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在“Elsevier电子期刊”中，命中：281条，耗时：0.1029826 秒

在所有数据库中总计命中：8,502条

1.Evolution of the structural and electronic properties of small alkali metal-doped aluminum clusters

作者：K.O. Alcantar-Medina^a ; M. Herrera-Trejo^a ; A. Tlahuice-Flores^b ; S. Martinez-Vargas^c ; J. Oliva^a ; A.I. Martinez^a ; ^d ; ^{mtz.art@gmail.com} ; ^{arturo.martinez@cinvestav.mx}

关键词：Aluminum clusters ; Basin hopping algorithm ; Density functional theory ; Electronic localization function ; Quantum theory of atoms in molecules

刊名：Computational and Theoretical Chemistry

出版年：2017

2.Anomalous radial and angular strain relaxation around dilute p-, isoelectronic-, and n-type dopants in Si crystal

作者：Mingshu Zhao^a ; Juncai Dong^b ; ^{dongjc@ihep.ac.cn} ; Dongliang Chen^b

关键词：Silicon doping ; Local lattice distortion ; Strain relaxation mechanism ; Charge localization ; DFT

刊名：Physica B: Condensed Matter

出版年：2017

3.Noncovalent interactions from electron density topology and solvent effects on spectral properties of Schiff bases

作者：S. Gandhimathi^a ; ^b ; C. Balakrishnan^a ; M. Theetharappan^a ; M.A. Neelakantan^a ; ^{drmaneelakantan@gmail.com} ; ^{maneels@rediffmail.com} ; R. Venkataraman^b

关键词：Schiff bases ; Solvatochromism ; DFT and TD-DFT ; Reduced density gradient ; Electron localization function

刊名：Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy

出版年：2017

4.Geometries, stabilities and electronic properties of copper and selenium doped copper clusters: Density functional theory study

作者：Cheng-Gang Li^a ; ^b ; Jie Zhang^a ; Yu-Quan Yuan^c ; ^{yuquan_yuan1975@suse.edu.cn} ; Ya-Nan Tang^a ; Bao-Zeng Ren^b ; Wei-Guang Chen^a

关键词：GAUSSIAN09 ; CALYPSO ; Multiwfn

刊名：Physica E: Low-dimensional Systems and Nanostructures

出版年：2017

5.Density functional theory model of amorphous zinc oxide (a-ZnO) and a-X_0.375Z_0.625O (X= Al, Ga and In)

作者：Anup Pandey^a ; ; Heath Scherich^b ; D.A. Drabold^b

关键词：Amorphous zinc oxide ; Doping ; EDOS ; DFT

刊名：Journal of Non-Crystalline Solids

出版年：2017

6.Electronic transport in ultranarrow zigzag graphene nanoribbons with edge disorders

作者：Y.L. Liu ; G.L. Xu ; X.W. Zhang ; ^{hedge80@sina.com.cn" class="auth_mail" title="E-mail the corresponding author}

关键词：Graphene nanoribbons ; Recursive green's function ; Transport properties ; Conductance

刊名：Physica B: Physics of Condensed Matter

出版年：2016

7.Theoretical studies on the molecular structure, conformational preferences, topological and vibrational analysis of allicin

作者：Piotr Durlak ; ^{piotr@elrond.chem.uni.wroc.pl" class="auth_mail" title="E-mail the corresponding author} ; ; Sławomir Berski ; Zdzisław Latajka

关键词：Allicin ; Garlic ; 2-Propene-1-sulphinothioic acid S-2-propenyl ester ; Disulphides ; Disulphide bond (bridge) ; Car&ndash ; Parrinello molecular dynamics (CPMD) ; Electron localization function (ELF) ; Potential energy surface (PES)

刊名：Chemical Physics Letters

出版年：2016

8.Hybrid functional study of structural, electronic, bonding and optical properties of CdSiP₂

作者：Jianping Xiao^a ; ^b ; Zhiyu He^a ; ^{hzyscu@163.com" class="auth_mail" title="E-mail the corresponding author} ; Shifu Zhu^a ; Baojun Chen^a ; Gang Jiang^c

关键词：Hybrid functional ; Electronic structure ; Bonding properties ; Optical properties

刊名：Computational Materials Science

出版年：2016

9.2D ³¹P solid state NMR spectroscopy, electronic structure and thermochemistry of PbP₇

作者：Christopher Benndorf^a ; ^c ; Andrea Hohmann^b ; Peer Schmidt^b ; Hellmut Eckert^c ; ^d ; ^{eckerth@uni-muenster.de" class="auth_mail" title="E-mail the corresponding author} ; Dirk Johrendt^e ; Konrad Schä ; fer^a ; ^f ; Rainer Pö ; ttgen^a ; ^{pottgen@uni-muenster.de" class="auth_mail" title="E-mail the corresponding author}

关键词：Polyphosphide ; Solid state NMR spectroscopy ; Thermochemistry

刊名：Journal of Solid State Chemistry

出版年：2016

10.Universal role of quantum uncertainty in Anderson metal-insulator transition

作者：W.W. Cheng^a ; ^b ; ^{wwcheng@njupt.edu.cn" class="auth_mail" title="E-mail the corresponding author} ; Z.J. Zhang^a ; L.Y. Gong^a ; ^c ; S.M. Zhao^a

关键词：Quantum uncertainty ; Wigner&ndash ; Yanase skew information ; Anderson metal&ndash ; insulator transition

刊名：Annals of Physics

出版年：2016

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