Theoretical study on structural and electronic properties of solid anthracene under high pressure by density functional theory

Molecular Physics ◽

10.1080/00268976.2015.1099753 ◽

2015 ◽

Vol 114 (2) ◽

pp. 283-289 ◽

Author(s):

Ling-Ping Xiao ◽

Guo-Hua Zhong ◽

Zhi Zeng ◽

Xiao-Jia Chen

Keyword(s):

Density Functional Theory ◽

High Pressure ◽

Electronic Properties ◽

Density Functional ◽

Theoretical Study ◽

Functional Theory ◽

Structural And Electronic Properties

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Structural and electronic properties of UnOm (n=1-3,m=1-3n) clusters: A theoretical study using screened hybrid density functional theory

The Journal of Chemical Physics ◽

10.1063/1.4948779 ◽

2016 ◽

Vol 144 (18) ◽

pp. 184304 ◽

Author(s):

Yu Yang ◽

Haitao Liu ◽

Ping Zhang

Keyword(s):

Density Functional Theory ◽

Electronic Properties ◽

Density Functional ◽

Theoretical Study ◽

Hybrid Density Functional Theory ◽

Functional Theory ◽

Structural And Electronic Properties ◽

Hybrid Density Functional

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Erratum: “Structural and electronic properties of UnOm (n=1-3, m=1-3n) clusters: A theoretical study using screened hybrid density functional theory” [J. Chem. Phys. 144, 184304 (2016)]

The Journal of Chemical Physics ◽

10.1063/5.0007294 ◽

2020 ◽

Vol 152 (13) ◽

pp. 139901

Author(s):

Yu Yang ◽

Haitao Liu ◽

Ping Zhang

Keyword(s):

Density Functional Theory ◽

Electronic Properties ◽

Density Functional ◽

Theoretical Study ◽

Chem Phys ◽

Hybrid Density Functional Theory ◽

Functional Theory ◽

Structural And Electronic Properties ◽

Hybrid Density Functional

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Structural and electronic properties of ScnOm(n=1−3,m=1−2n) clusters: Theoretical study using screened hybrid density functional theory

Physical Review B ◽

10.1103/physrevb.84.205430 ◽

2011 ◽

Vol 84 (20) ◽

Author(s):

Yu Yang ◽

Haitao Liu ◽

Ping Zhang

Keyword(s):

Density Functional Theory ◽

Electronic Properties ◽

Density Functional ◽

Theoretical Study ◽

Hybrid Density Functional Theory ◽

Functional Theory ◽

Structural And Electronic Properties ◽

Hybrid Density Functional

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A density functional theory study of the structural and electronic properties of pure and H2 doped polyethylene under high pressure and high temperature conditions of earth layers

AIP Advances ◽

10.1063/5.0009672 ◽

2020 ◽

Vol 10 (6) ◽

pp. 065326

Author(s):

Kelvin Yuan ◽

Xuan Luo

Keyword(s):

Density Functional Theory ◽

High Pressure ◽

High Temperature ◽

Electronic Properties ◽

Density Functional ◽

Density Functional Theory Study ◽

Functional Theory ◽

Temperature Conditions ◽

Structural And Electronic Properties

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Ni-doping effects on the c-BN structural and electronic properties from density functional theory calculations

Journal of Physics Conference Series ◽

10.1088/1742-6596/1951/1/012010 ◽

2021 ◽

Vol 1951 (1) ◽

pp. 012010

Author(s):

M R Ramadhan ◽

M Z Piliang

Keyword(s):

Density Functional Theory ◽

Electronic Properties ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Ni Doping ◽

Functional Theory ◽

Doping Effects ◽

Structural And Electronic Properties

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Structural and electronic properties of AlY (Y B, N, O) dual-doped twin graphene: A density functional theory study

Physica E Low-dimensional Systems and Nanostructures ◽

10.1016/j.physe.2021.114619 ◽

2021 ◽

Vol 128 ◽

pp. 114619

Author(s):

Bing-Yi Yu ◽

You Xie ◽

Xiu Wu ◽

Yue Gao ◽

Su-Fang Wang ◽

...

Keyword(s):

Density Functional Theory ◽

Electronic Properties ◽

Density Functional ◽

Density Functional Theory Study ◽

Functional Theory ◽

Structural And Electronic Properties

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Understanding the Structural and Electronic Properties of Photoactive Tungsten Oxide Nanoparticles from Density Functional Theory and GW Approaches

Journal of Chemical Theory and Computation ◽

10.1021/acs.jctc.1c00293 ◽

2021 ◽

Author(s):

Valentin Diez-Cabanes ◽

Ángel Morales-García ◽

Francesc Illas ◽

Mariachiara Pastore

Keyword(s):

Density Functional Theory ◽

Tungsten Oxide ◽

Electronic Properties ◽

Density Functional ◽

Oxide Nanoparticles ◽

Functional Theory ◽

Structural And Electronic Properties ◽

Tungsten Oxide Nanoparticles

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Structural and electronic properties of small Cun clusters using generalized-gradient approximations within density functional theory

The Journal of Chemical Physics ◽

10.1063/1.477313 ◽

1998 ◽

Vol 109 (16) ◽

pp. 6626-6630 ◽

Author(s):

Carlo Massobrio ◽

Alfredo Pasquarello ◽

Andrea Dal Corso

Keyword(s):

Density Functional Theory ◽

Electronic Properties ◽

Density Functional ◽

Generalized Gradient ◽

Functional Theory ◽

Structural And Electronic Properties

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Density-functional-theory calculations of structural and electronic properties of vacancies in monolayer hexagonal boron nitride (h-BN)

Computational Condensed Matter ◽

10.1016/j.cocom.2018.e00354 ◽

2019 ◽

Vol 18 ◽

pp. e00354 ◽

Author(s):

Wardah Amalia ◽

Pekik Nurwantoro ◽

Sholihun

Keyword(s):

Density Functional Theory ◽

Boron Nitride ◽

Electronic Properties ◽

Density Functional ◽

Hexagonal Boron Nitride ◽

Density Functional Theory Calculations ◽

Functional Theory ◽

Structural And Electronic Properties

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Density Functional Theory Study of Structural and Electronic Properties ofγ'-Ni3Al andγ"-Ni3Nb

IOP Conference Series Materials Science and Engineering ◽

10.1088/1757-899x/338/1/012041 ◽

2018 ◽

Vol 338 ◽

pp. 012041

Author(s):

D. K. Gorai ◽

T. K. Kundu

Keyword(s):

Density Functional Theory ◽

Electronic Properties ◽

Density Functional ◽

Density Functional Theory Study ◽

Functional Theory ◽

Structural And Electronic Properties

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