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DFT Modeling of Silver Disorder and Mobility in the Semiconductor Cluster [Ag28S26(P(O)PhOMe)12(PPh3)12]
Chemistry - A European Journal
◽
10.1002/chem.200701119
◽
2007
◽
Vol 14
(1)
◽
pp. 319-324
◽
Cited By ~ 8
Author(s):
Nathan R. M. Crawford
◽
Claudia Schrodt
◽
Alexander Rothenberger
◽
Weifeng Shi
◽
Reinhart Ahlrichs
Keyword(s):
Dft Modeling
◽
Semiconductor Cluster
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A comprehensive electronic-scale DFT modeling, atomic-level MC/MD simulation, and electrochemical/surface exploration of active nature-inspired phytochemicals based on Heracleum persicum seeds phytoextract for effective retardation of the acidic-induced corrosion of mild steel
Journal of Molecular Liquids
◽
10.1016/j.molliq.2021.115764
◽
2021
◽
Vol 331
◽
pp. 115764
Author(s):
Amir Hossein Mostafatabar
◽
Ghasem Bahlakeh
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Bahram Ramezanzadeh
◽
Ali Dehghani
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Mohammad Ramezanzadeh
Keyword(s):
Mild Steel
◽
Md Simulation
◽
Atomic Level
◽
Dft Modeling
◽
Surface Exploration
◽
Heracleum Persicum
◽
Active Nature
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New conjugated organic matrix-carbon nanotube functionalization: DFT modeling and spectroscopic analysis
Journal of Physics and Chemistry of Solids
◽
10.1016/j.jpcs.2019.109131
◽
2020
◽
Vol 136
◽
pp. 109131
Author(s):
H. Bouazizi
◽
A. Mabrouk
◽
M.B. Braiek
◽
T. Mestiri
◽
K. Alimi
Keyword(s):
Carbon Nanotube
◽
Spectroscopic Analysis
◽
Organic Matrix
◽
Dft Modeling
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DFT modeling of concentration dependences of mixing energy, structural properties and distribution of atomic magnetic moments by Fe-V system sigma-phase lattices for the ground state
Journal of Physics Conference Series
◽
10.1088/1742-6596/1942/1/012028
◽
2021
◽
Vol 1942
(1)
◽
pp. 012028
Author(s):
M V Kupavtsev
◽
A L Udovsky
Keyword(s):
Structural Properties
◽
Ground State
◽
Sigma Phase
◽
Magnetic Moments
◽
Mixing Energy
◽
Dft Modeling
◽
Concentration Dependences
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Spin-polarised DFT modeling of electronic, magnetic, thermal and optical properties of silicene doped with transition metals
Physica E Low-dimensional Systems and Nanostructures
◽
10.1016/j.physe.2021.114644
◽
2021
◽
Vol 129
◽
pp. 114644
◽
Cited By ~ 1
Author(s):
Nzar Rauf Abdullah
◽
Mohammad T. Kareem
◽
Hunar Omar Rashid
◽
Andrei Manolescu
◽
Vidar Gudmundsson
Keyword(s):
Optical Properties
◽
Transition Metals
◽
Dft Modeling
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An Evaluation of Deadlock-Handling Strategies in Semiconductor Cluster Tools
IEEE Transactions on Semiconductor Manufacturing
◽
10.1109/tsm.2004.836658
◽
2005
◽
Vol 18
(1)
◽
pp. 197-201
◽
Cited By ~ 8
Author(s):
S. Venkatesh
◽
J.S. Smith
Keyword(s):
Cluster Tools
◽
Semiconductor Cluster
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Kaxiras’s Porphyrin: DFT Modeling of Redox-Tuned Optical and Electronic Properties in a Theoretically Designed Catechol-Based Bioinspired Platform
Biomimetics
◽
10.3390/biomimetics2040021
◽
2017
◽
Vol 2
(4)
◽
pp. 21
◽
Cited By ~ 5
Author(s):
Orlando Crescenzi
◽
Marco d’Ischia
◽
Alessandra Napolitano
Keyword(s):
Electronic Properties
◽
Dft Modeling
◽
Optical And Electronic Properties
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Ethene Dimerization and Hydrogenation over a Zeolite-Supported Rh(I)-Carbonyl Complex: Mechanistic Insights from DFT Modeling
ACS Catalysis
◽
10.1021/acscatal.8b02573
◽
2018
◽
Vol 8
(10)
◽
pp. 9836-9846
◽
Cited By ~ 5
Author(s):
Sai V. C. Vummaleti
◽
Alexander Genest
◽
Nishamol Kuriakose
◽
Notker Rösch
Keyword(s):
Carbonyl Complex
◽
Dft Modeling
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Identity of two types of strong Brønsted acid sites in mazzite revealed by CO probe: IR study and periodic DFT modeling
International Journal of Quantum Chemistry
◽
10.1002/qua.25873
◽
2018
◽
Vol 119
(9)
◽
pp. e25873
◽
Cited By ~ 1
Author(s):
Paweł Rejmak
◽
Jerzy Datka
◽
Ewa Broclawik
Keyword(s):
Acid Sites
◽
Bronsted Acid
◽
Brønsted Acid
◽
Brønsted Acid Sites
◽
Dft Modeling
◽
Brönsted Acid
◽
Co Probe
◽
Brönsted Acid Sites
◽
Ir Study
◽
Periodic Dft
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Anionic cobalt-platinum-ethynyl (CoPt–C2H) metal-organic subnanoparticles: a DFT modeling study
The European Physical Journal B
◽
10.1140/epjb/e2018-90004-2
◽
2018
◽
Vol 91
(6)
◽
Cited By ~ 1
Author(s):
Mikail Aslan
◽
Roy L. Johnston
Keyword(s):
Dft Modeling
◽
Metal Organic
◽
Modeling Study
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DFT modeling of structures and redox potentials of wild-type, Nickel-substituted and mutated (N47S/M121L, HPAz) Azurin
Inorganica Chimica Acta
◽
10.1016/j.ica.2017.08.041
◽
2018
◽
Vol 470
◽
pp. 360-364
◽
Cited By ~ 2
Author(s):
Adalgisa Sinicropi
Keyword(s):
Redox Potentials
◽
Wild Type
◽
Dft Modeling
◽
Type Nickel
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