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Ab Initio Modeling of the Effect of the Position and Properties of Ordered Vacancies on the Magnetic State of a Graphene Monolayer
Physics of the Solid State
◽
10.1134/s1063783421050036
◽
2021
◽
Author(s):
M. M. Asadov
◽
S. N. Mustafaeva
◽
S. S. Guseinova
◽
V. F. Lukichev
◽
D. B. Tagiev
Keyword(s):
Ab Initio
◽
Magnetic State
◽
Graphene Monolayer
◽
Ab Initio Modeling
Download Full-text
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Ab Initio Modeling of the Electronic and Energy Structure and Opening the Band Gap of a 4p-Element-Doped Graphene Monolayer
Russian Microelectronics
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10.1134/s1063739720050030
◽
2020
◽
Vol 49
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◽
pp. 314-323
Author(s):
M. M. Asadov
◽
S. S. Guseinova
◽
V. F. Lukichev
Keyword(s):
Ab Initio
◽
Band Gap
◽
Energy Structure
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Graphene Monolayer
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Ab Initio Modeling
◽
Doped Graphene
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Ab Initio Modeling of the Mechanical Properties of Carbon Nanotubes Using Gaussian
52nd AIAA/ASME/ASCE/AHS/ASC Structures, Structural Dynamics and Materials Conference
◽
10.2514/6.2011-1919
◽
2011
◽
Cited By ~ 1
Author(s):
Joe Hoffman
Keyword(s):
Mechanical Properties
◽
Carbon Nanotubes
◽
Ab Initio
◽
Ab Initio Modeling
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Ab initio modeling of boron clustering in silicon
Applied Physics Letters
◽
10.1063/1.1313253
◽
2000
◽
Vol 77
(13)
◽
pp. 2018-2020
◽
Cited By ~ 84
Author(s):
Xiang-Yang Liu
◽
Wolfgang Windl
◽
Michael P. Masquelier
Keyword(s):
Ab Initio
◽
Ab Initio Modeling
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Measurement and ab initio modeling of the inelastic neutron scattering of solid N-methylformamide
The Journal of Chemical Physics
◽
10.1063/1.475382
◽
1998
◽
Vol 108
(1)
◽
pp. 351-358
◽
Cited By ~ 29
Author(s):
Petr Bouř
◽
Cheok N. Tam
◽
Jana Sopková
◽
Frans R. Trouw
Keyword(s):
Neutron Scattering
◽
Ab Initio
◽
Inelastic Neutron Scattering
◽
Inelastic Neutron
◽
Ab Initio Modeling
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Ab initio modeling of electrochemical interfaces and determination of electrode potentials
10.1002/9781119605652.ch5
◽
2021
◽
pp. 173-200
Author(s):
Jia‐Bo Le
◽
Xiao‐Hui Yang
◽
Yong‐Bing Zhuang
◽
Feng Wang
◽
Jun Cheng
Keyword(s):
Ab Initio
◽
Ab Initio Modeling
◽
Electrode Potentials
◽
Electrochemical Interfaces
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Ab Initio Modeling of Near-Edge EELS Spectra for Chemisorbed Molecules
Nanotechnology
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10.1088/1361-6528/ac027d
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2021
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Author(s):
Haili Jia
◽
Canhui Wang
◽
Chao Wang
◽
Paulette Clancy
Keyword(s):
Ab Initio
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Ab Initio Modeling
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Peptide models XXI. Side-chain/backbone conformational interconversions in HCO-l-Ser-NH2. Tracing relaxation paths by ab initio modeling. An exploratory study
Journal of Molecular Structure THEOCHEM
◽
10.1016/s0166-1280(98)00227-9
◽
1998
◽
Vol 455
(2-3)
◽
pp. 315-338
◽
Cited By ~ 15
Author(s):
András Perczel
◽
Ödön Farkas
◽
Imre Jákli
◽
Imre G. Csizmadia
Keyword(s):
Ab Initio
◽
Exploratory Study
◽
Side Chain
◽
Ab Initio Modeling
◽
Peptide Models
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Quantum chemical ab initio modeling of molecular structure of K, Mg aspartate salts in aqueous media
10.1117/12.836488
◽
2008
◽
Author(s):
Vladimir S. Soldatov
◽
Alexander L. Pushkarchuk
◽
Zoya I. Kuvaeva
Keyword(s):
Molecular Structure
◽
Ab Initio
◽
Quantum Chemical
◽
Aqueous Media
◽
Ab Initio Modeling
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Fingerprinting Electronic Structure of Heme Iron by Ab Initio Modeling of Metal L-Edge X-ray Absorption Spectra
Journal of Chemical Theory and Computation
◽
10.1021/acs.jctc.8b00658
◽
2018
◽
Vol 15
(1)
◽
pp. 477-489
◽
Cited By ~ 7
Author(s):
Meiyuan Guo
◽
Erik Källman
◽
Rahul V. Pinjari
◽
Rafael C. Couto
◽
Lasse Kragh Sørensen
◽
...
Keyword(s):
Electronic Structure
◽
Ab Initio
◽
Absorption Spectra
◽
Heme Iron
◽
X Ray
◽
Ab Initio Modeling
◽
X Ray Absorption
Download Full-text
Ab initio modeling of noncontact atomic force microscopy imaging of benzene on Cu(110) surface
International Journal of Quantum Chemistry
◽
10.1002/qua.21793
◽
2008
◽
Vol 108
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◽
pp. 2803-2812
◽
Cited By ~ 4
Author(s):
N. Atodiresei
◽
V. Caciuc
◽
H. Hölscher
◽
S. Blügel
Keyword(s):
Atomic Force Microscopy
◽
Ab Initio
◽
Microscopy Imaging
◽
Force Microscopy
◽
Ab Initio Modeling
◽
Atomic Force
◽
Atomic Force Microscopy Imaging
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