ScienceGate
Advanced Search
Author Search
Journal Finder
Blog
Sign in / Sign up
ScienceGate
Search
Author Search
Journal Finder
Blog
Sign in / Sign up
Role of the Si–Si bond stability in the first stages of Ti diffusion on a Si(111) 2×1 surface. A periodic DFT study
Applied Surface Science
◽
10.1016/j.apsusc.2013.02.068
◽
2013
◽
Vol 273
◽
pp. 496-501
◽
Cited By ~ 2
Author(s):
Rafael Añez
◽
Anibal Sierraalta
◽
Miguel A. San-Miguel
◽
Javier Fdez. Sanz
Keyword(s):
Dft Study
◽
Bond Stability
◽
Periodic Dft
Download Full-text
Related Documents
Cited By
References
Acetylene and Ethylene Adsorption on a β-Mo2C(100) Surface: A Periodic DFT Study on the Role of C- and Mo-Terminations for Bonding and Hydrogenation Reactions
The Journal of Physical Chemistry C
◽
10.1021/acs.jpcc.7b05442
◽
2017
◽
Vol 121
(36)
◽
pp. 19786-19795
◽
Cited By ~ 11
Author(s):
Carlos Jimenez-Orozco
◽
Elizabeth Florez
◽
Andres Moreno
◽
Ping Liu
◽
José A. Rodriguez
Keyword(s):
Dft Study
◽
Ethylene Adsorption
◽
Hydrogenation Reactions
◽
Periodic Dft
Download Full-text
Periodic DFT study of water adsorption on m-WO3(001), m-WO3(100), h-WO3(001) and h-WO3(100). Role of hydroxyl groups on the stability of polar hexagonal surfaces
Surface Science
◽
10.1016/j.susc.2019.121558
◽
2020
◽
Vol 694
◽
pp. 121558
◽
Cited By ~ 2
Author(s):
Oscar Hurtado-Aular
◽
Alba B. Vidal
◽
Aníbal Sierraalta
◽
Rafael Añez
Keyword(s):
Water Adsorption
◽
Dft Study
◽
Hydroxyl Groups
◽
The Stability
◽
Periodic Dft
Download Full-text
Insights into the role of D‐A‐π‐A type pro‐aromatic organic dyes with thieno[3,4‐b]pyrazine as A acceptor group into dye‐sensitized solar‐cells. A TD‐DFT/periodic DFT study
International Journal of Quantum Chemistry
◽
10.1002/qua.26108
◽
2019
◽
Vol 120
(5)
◽
Author(s):
Katherine Paredes‐Gil
◽
Dayán Páez‐Hernández
◽
Ramiro Arratia‐Pérez
◽
Fernando Mendizábal
Keyword(s):
Solar Cells
◽
Organic Dyes
◽
Dye Sensitized Solar Cells
◽
Dft Study
◽
Dye Sensitized
◽
Acceptor Group
◽
Td Dft
◽
Sensitized Solar Cells
◽
Periodic Dft
Download Full-text
A Combined Bond-Valence and Periodic DFT Study of the Active Sites in M1 Phase of MoVTeNbO Composite Oxide Catalyst
CHINESE JOURNAL OF CATALYSIS (CHINESE VERSION)
◽
10.3724/sp.j.1088.2010.00415
◽
2010
◽
Vol 31
(10)
◽
pp. 1286-1292
Author(s):
Yihan ZHU
◽
Weimin LU
◽
Xue DONG
◽
Yang WANG
◽
Fei MA
Keyword(s):
Active Sites
◽
Oxide Catalyst
◽
Bond Valence
◽
Dft Study
◽
M1 Phase
◽
Composite Oxide
◽
Periodic Dft
Download Full-text
Understanding the Reactivity and Basicity of Zeolites: A Periodic DFT Study of the Disproportionation of N2O4 on Alkali-Cation-Exchanged Zeolite Y
Chemistry - A European Journal
◽
10.1002/chem.200701799
◽
2008
◽
Vol 14
(17)
◽
pp. 5168-5177
◽
Cited By ~ 26
Author(s):
Pierre Mignon
◽
Evgeny A. Pidko
◽
Rutger A. Van Santen
◽
Paul Geerlings
◽
Robert A. Schoonheydt
Keyword(s):
Zeolite Y
◽
Alkali Cation
◽
Dft Study
◽
Periodic Dft
Download Full-text
DFT study on the reaction mechanisms behind the catalytic oxidation of benzyl alcohol into benzaldehyde by O2 over anatase TiO2 surfaces with hydroxyl groups: Role of visible-light irradiation
Applied Catalysis B Environmental
◽
10.1016/j.apcatb.2015.01.035
◽
2015
◽
Vol 170-171
◽
pp. 135-143
◽
Cited By ~ 35
Author(s):
Hisayoshi Kobayashi
◽
Shinya Higashimoto
Keyword(s):
Visible Light
◽
Benzyl Alcohol
◽
Catalytic Oxidation
◽
Visible Light Irradiation
◽
Reaction Mechanisms
◽
Anatase Tio2
◽
Light Irradiation
◽
Dft Study
◽
Hydroxyl Groups
Download Full-text
Synthesis, Crystal Structure and DFT Study of a Dinuclear Cu 1 Complex With (E)-2-Benzylidene-N-Methylhydrazinecarbothioamide: Role of Halogen-Hydrogen Bonds in Copper-Copper Bridge Bonding
SSRN Electronic Journal
◽
10.2139/ssrn.3639525
◽
2020
◽
Author(s):
Tarlok S. Lobana
Keyword(s):
Crystal Structure
◽
Hydrogen Bonds
◽
Dft Study
Download Full-text
Periodic DFT Study of the Thermodynamic Properties and Stability of Schoepite and Metaschoepite Mineral Phases
ACS Earth and Space Chemistry
◽
10.1021/acsearthspacechem.8b00109
◽
2018
◽
Vol 3
(1)
◽
pp. 17-28
◽
Cited By ~ 17
Author(s):
Francisco Colmenero
◽
Ana María Fernández
◽
Joaquín Cobos
◽
Vicente Timón
Keyword(s):
Thermodynamic Properties
◽
Dft Study
◽
Mineral Phases
◽
Periodic Dft
Download Full-text
DFT study of the dual catalytic role of L-proline in the aldol reaction and the effect of water on it
Journal of Molecular Modeling
◽
10.1007/s00894-018-3851-0
◽
2018
◽
Vol 24
(12)
◽
Cited By ~ 3
Author(s):
Yasaman Nobakht
◽
Nematollah Arshadi
Keyword(s):
Aldol Reaction
◽
Dft Study
◽
Effect Of Water
◽
Catalytic Role
Download Full-text
Formation of Ag2, Au2 and AgAu particles on MgO(100): DFT study on the role of support-induced charge transfer in metal–metal interactions
Applied Surface Science
◽
10.1016/j.apsusc.2009.04.004
◽
2009
◽
Vol 255
(16)
◽
pp. 7380-7384
◽
Cited By ~ 9
Author(s):
Silvia A. Fuente
◽
Patricia G. Belelli
◽
María M. Branda
◽
Ricardo M. Ferullo
◽
Norberto J. Castellani
Keyword(s):
Charge Transfer
◽
Dft Study
◽
Metal Interactions
◽
Metal Metal
◽
Induced Charge
Download Full-text
Sign in / Sign up
Close
Export Citation Format
Close
Share Document
Close