Semiempirical, ab initio and density functional studies on structural and electronic properties of trans- and cis-cAMPB(H2O)

Journal of Molecular Structure THEOCHEM ◽

10.1016/j.theochem.2008.12.017 ◽

2009 ◽

Vol 900 (1-3) ◽

pp. 19-26 ◽

Author(s):

M.A. Safarpour ◽

S. Bagheri Navir ◽

M. Jamali ◽

A.R. Mehdipour

Keyword(s):

Ab Initio ◽

Electronic Properties ◽

Density Functional ◽

Functional Studies ◽

Structural And Electronic Properties

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Ab initio density functional simulation of structural and electronic properties of MgO ultra-thin adlayers on the (001) Ag surface

Thin Solid Films ◽

10.1016/s0040-6090(01)01450-x ◽

2001 ◽

Vol 400 (1-2) ◽

pp. 64-70 ◽

Author(s):

M. Sgroi ◽

C. Pisani ◽

M. Busso

Keyword(s):

Ab Initio ◽

Electronic Properties ◽

Density Functional ◽

Structural And Electronic Properties ◽

Functional Simulation

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Ab initio density functional study of the structural and electronic properties of an MoS2 catalyst model: a real size Mo27S54 cluster

Journal of Molecular Catalysis A Chemical ◽

10.1016/s1381-1169(02)00528-9 ◽

2003 ◽

Vol 195 (1-2) ◽

pp. 173-180 ◽

Author(s):

Hideo Orita ◽

Kunio Uchida ◽

Naotsugu Itoh

Keyword(s):

Ab Initio ◽

Electronic Properties ◽

Density Functional ◽

Functional Study ◽

Density Functional Study ◽

Structural And Electronic Properties ◽

Real Size ◽

Catalyst Model ◽

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Metal–semiconductor ohmic contacts: An ab initio Density Functional Theory study of the structural and electronic properties of metal–diamond (111)-(1×1) interfaces

Diamond and Related Materials ◽

10.1016/j.diamond.2011.12.021 ◽

2012 ◽

Vol 23 ◽

pp. 10-17 ◽

Author(s):

I. Motochi ◽

N.W. Makau ◽

G.O. Amolo

Keyword(s):

Density Functional Theory ◽

Ab Initio ◽

Electronic Properties ◽

Density Functional ◽

Ohmic Contacts ◽

Density Functional Theory Study ◽

Functional Theory ◽

Structural And Electronic Properties

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Density functional studies of small Au clusters adsorbed on α-FeOOH: Structural and electronic properties

Applied Surface Science ◽

10.1016/j.apsusc.2016.07.011 ◽

2016 ◽

Vol 387 ◽

pp. 894-901 ◽

Author(s):

Leandro F. Fortunato ◽

Carolina E. Zubieta ◽

Silvia A. Fuente ◽

Patricia G. Belelli ◽

Ricardo M. Ferullo

Keyword(s):

Electronic Properties ◽

Density Functional ◽

Functional Studies ◽

Au Clusters ◽

Structural And Electronic Properties

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Investigation of ab initio density functional theory for determining structural and electronic properties of multi-wall beryllium monoxide nanotubes

Indian Journal of Physics ◽

10.1007/s12648-013-0421-2 ◽

2013 ◽

Vol 88 (4) ◽

pp. 381-384 ◽

Author(s):

Sh Valedbagi ◽

J. Jalilian ◽

S. M. Elahi

Keyword(s):

Density Functional Theory ◽

Ab Initio ◽

Electronic Properties ◽

Density Functional ◽

Functional Theory ◽

Structural And Electronic Properties ◽

Beryllium Monoxide

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Ab initio density functional theory investigation of structural and electronic properties of double-walled silicon carbide nanotubes

Physica E Low-dimensional Systems and Nanostructures ◽

10.1016/j.physe.2009.10.005 ◽

2009 ◽

Vol 42 (2) ◽

pp. 172-175 ◽

Author(s):

Rostam Moradian ◽

Somayeh Behzad ◽

Raad Chegel

Keyword(s):

Density Functional Theory ◽

Silicon Carbide ◽

Ab Initio ◽

Electronic Properties ◽

Density Functional ◽

Functional Theory ◽

Silicon Carbide Nanotubes ◽

Structural And Electronic Properties

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Comparative density functional studies of pristine and doped bismuth ferrite polymorphs by GGA+U and meta-GGA SCAN+U

Physical Chemistry Chemical Physics ◽

10.1039/d0cp06157c ◽

2021 ◽

Author(s):

Jakub Kaczkowski ◽

Maria Pugaczowa-Michalska ◽

Iwona Plowas-Korus

Keyword(s):

Electronic Properties ◽

Phase Stability ◽

Density Functional ◽

Bismuth Ferrite ◽

Functional Studies ◽

Structural And Electronic Properties

We analyzed the effect of nonmagnetic dopants Al, Ga, Sc, and In at the Fe-site on the phase stability, structural, and electronic properties of different bismuth ferrite (BiFeO3) polymorphs in...

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Structural and electronic properties of PbTiO3, PbZrO3, and PbZr0.5Ti0.5O3: First-principles density-functional studies

The Journal of Chemical Physics ◽

10.1063/1.1490343 ◽

2002 ◽

Vol 117 (6) ◽

pp. 2699-2709 ◽

Author(s):

J. A. Rodriguez ◽

A. Etxeberria ◽

L. González ◽

A. Maiti

Keyword(s):

Electronic Properties ◽

First Principles ◽

Density Functional ◽

Functional Studies ◽

Structural And Electronic Properties

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Ab initio density functional theory investigation of structural and electronic properties of silicon carbide nanotube bundles

Physica B Condensed Matter ◽

10.1016/j.physb.2008.05.040 ◽

2008 ◽

Vol 403 (19-20) ◽

pp. 3623-3626 ◽

Author(s):

Rostam Moradian ◽

Somayeh Behzad ◽

Raad Chegel

Keyword(s):

Density Functional Theory ◽

Silicon Carbide ◽

Ab Initio ◽

Electronic Properties ◽

Density Functional ◽

Functional Theory ◽

Nanotube Bundles ◽

Silicon Carbide Nanotube ◽

Structural And Electronic Properties

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Structural and electronic properties of silver surfaces: ab initio pseudopotential density functional study

Surface Science ◽

10.1016/s0039-6028(01)01320-6 ◽

2001 ◽

Vol 490 (1-2) ◽

pp. 125-132 ◽

Author(s):

Yun Wang ◽

Wenning Wang ◽

Kang-Nian Fan ◽

Jingfa Deng

Keyword(s):

Ab Initio ◽

Electronic Properties ◽

Density Functional ◽

Functional Study ◽

Density Functional Study ◽

Structural And Electronic Properties ◽

Silver Surfaces

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