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Metal–Ligand Cooperation in Single-Site Ruthenium Water Oxidation Catalysts: A Combined Experimental and Quantum Chemical Approach
Inorganic Chemistry
◽
10.1021/acs.inorgchem.8b01527
◽
2018
◽
Vol 57
(17)
◽
pp. 10881-10895
◽
Cited By ~ 11
Author(s):
Markus D. Kärkäs
◽
Ying-Ying Li
◽
Per E. M. Siegbahn
◽
Rong-Zhen Liao
◽
Björn Åkermark
Keyword(s):
Water Oxidation
◽
Quantum Chemical
◽
Single Site
◽
Oxidation Catalysts
◽
Chemical Approach
◽
Quantum Chemical Approach
◽
Metal Ligand
Download Full-text
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References
Chapter 11. Water Oxidation by PSII: A Quantum Chemical Approach
Mechanisms of Primary Energy Transduction in Biology - Chemical Biology
◽
10.1039/9781788010405-00273
◽
2017
◽
pp. 273-295
Author(s):
Per E. M. Siegbahn
Keyword(s):
Water Oxidation
◽
Quantum Chemical
◽
Chemical Approach
◽
Quantum Chemical Approach
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Molecular structure, NBO analysis of the hydrogen-bonded interactions, Spectroscopic (FT–IR, FT–Raman), drug likeness and molecular docking of the novel anti COVID-2 molecule (2E)-N-methyl-2-[(4-oxo-4H-chromen-3-yl)methylidene]-hydrazinecarbothioamide (Dimer) - Quantum chemical approach
Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy
◽
10.1016/j.saa.2020.119388
◽
2020
◽
pp. 119388
Author(s):
S.J. Jenepha Mary
◽
Sayantan Pradhan
◽
C. James
Keyword(s):
Molecular Structure
◽
Molecular Docking
◽
Quantum Chemical
◽
Nbo Analysis
◽
The Novel
◽
Chemical Approach
◽
Ft Ir
◽
Quantum Chemical Approach
◽
Ft Raman
◽
Hydrogen Bonded
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Inhibitory action of Macaranga peltata leaves extract on the corrosion of mild steel in 0.5 M sulphuric Acid- Quantum chemical approach
Materials Today Proceedings
◽
10.1016/j.matpr.2021.03.446
◽
2021
◽
Author(s):
K.K. Athul
◽
P. Thilagavathy
◽
D. Nalini
Keyword(s):
Mild Steel
◽
Sulphuric Acid
◽
Quantum Chemical
◽
Inhibitory Action
◽
Chemical Approach
◽
Quantum Chemical Approach
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Using a quantum-chemical approach for the investigation of corrosion on surfaces of metals and alloys
Materials Science
◽
10.1007/s11003-011-9379-4
◽
2011
◽
Vol 47
(2)
◽
pp. 137-149
Author(s):
V. I. Pokhmurs’kyi
◽
S. A. Kornii
◽
V. I. Kopylets’
Keyword(s):
Quantum Chemical
◽
Metals And Alloys
◽
Chemical Approach
◽
Quantum Chemical Approach
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Quantum Chemical Approach to Structure‐Activity Relationships of Tetracycline Antibiotics
Journal of Pharmaceutical Sciences
◽
10.1002/jps.2600600413
◽
1971
◽
Vol 60
(4)
◽
pp. 576-582
◽
Cited By ~ 34
Author(s):
Federico Peradejordi
◽
Alfred N. Martin
◽
Arthur Cammarata
Keyword(s):
Quantum Chemical
◽
Tetracycline Antibiotics
◽
Structure Activity Relationships
◽
Structure Activity
◽
Chemical Approach
◽
Quantum Chemical Approach
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A quantum chemical approach to the free energy calculations in condensed systems: The QM/MM method combined with the theory of energy representation
The Journal of Chemical Physics
◽
10.1063/1.1774981
◽
2004
◽
Vol 121
(9)
◽
pp. 3989-3999
◽
Cited By ~ 67
Author(s):
Hideaki Takahashi
◽
Nobuyuki Matubayasi
◽
Masaru Nakahara
◽
Tomoshige Nitta
Keyword(s):
Free Energy
◽
Quantum Chemical
◽
Free Energy Calculations
◽
Energy Calculations
◽
Chemical Approach
◽
Quantum Chemical Approach
◽
Condensed Systems
Download Full-text
Oxo-Bridge Scenario behind Single-Site Water-Oxidation Catalysts
Inorganic Chemistry
◽
10.1021/ic502603e
◽
2014
◽
Vol 54
(2)
◽
pp. 658-666
◽
Cited By ~ 22
Author(s):
Isidoro López
◽
Somnath Maji
◽
J. Benet-Buchholz
◽
Antoni Llobet
Keyword(s):
Water Oxidation
◽
Single Site
◽
Oxidation Catalysts
◽
Site Water
◽
Oxo Bridge
Download Full-text
Quantum Chemical Approach to Metal-polymer Interfaces
Journal of the Japan Society of Colour Material
◽
10.4011/shikizai1937.67.641
◽
1994
◽
Vol 67
(10)
◽
pp. 641-652
Author(s):
Shigeyoshi MAEDA
Keyword(s):
Quantum Chemical
◽
Polymer Interfaces
◽
Chemical Approach
◽
Quantum Chemical Approach
◽
Metal Polymer
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β-cyclodextrin-lenalidomide anticancer drug delivery nanosystem: A quantum chemical approach
Journal of Molecular Liquids
◽
10.1016/j.molliq.2021.117762
◽
2021
◽
pp. 117762
Author(s):
Hossein Harati
◽
Ali Morsali
◽
Mohammad Reza Bozorgmehr
◽
S. Ali Beyramabadi
Keyword(s):
Drug Delivery
◽
Anticancer Drug
◽
Quantum Chemical
◽
Anticancer Drug Delivery
◽
Chemical Approach
◽
Quantum Chemical Approach
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3D structural analysis of copper(II) complex of glycine – Experimental mass spectrometric and theoretical quantum chemical approach
Journal of Molecular Structure
◽
10.1016/j.molstruc.2018.10.088
◽
2019
◽
Vol 1179
◽
pp. 192-204
◽
Cited By ~ 7
Author(s):
Bojidarka Ivanova
◽
Michael Spiteller
Keyword(s):
Structural Analysis
◽
Quantum Chemical
◽
Mass Spectrometric
◽
Chemical Approach
◽
Quantum Chemical Approach
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