Mechanism of Orbital Interactions in the Sharpless Epoxidation with Ti(IV) Peroxides: A DFT Study

2021 ◽  
Author(s):  
Robert D. Bach ◽  
H. Bernhard Schlegel
Keyword(s):  
Dft Study ◽  
Orbital Interactions

DFT study of the effect of hidrocarbonated chains on the electronic properties of some oligothiophene derivatives

2009 ◽  
Author(s):  
Manuel Fernández-Gómez ◽  
Amparo Navarro ◽  
MªPaz Fernández-Liencres ◽  
Mónica Moral ◽  
José Manuel Granadino-Roldán ◽  
...  
Keyword(s):  
Electronic Properties ◽  
Dft Study

DFT study of L-alanines Crystal, Molecule and Three Linear Molecules for Optoelectronic Behavior

2018 ◽  
Vol 6 (4) ◽  
pp. 23-27 ◽  
Author(s):  
N.T. Tayade ◽  
A.T. Shende ◽  
M.P. Tirpude
Keyword(s):  
Dft Study ◽  
Linear Molecules

A Combined Bond-Valence and Periodic DFT Study of the Active Sites in M1 Phase of MoVTeNbO Composite Oxide Catalyst

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

Structural and Piezoelectric Properties of BSb under High Pressure: a DFT Study

2019 ◽  
Vol 11 (5) ◽  
pp. 05004-1-05004-4
Author(s):  
Salah Daoud ◽  
Keyword(s):  
High Pressure ◽  
Piezoelectric Properties ◽  
Dft Study

DFT Study and NBO Analysis of Conformational Properties of 2-Substituted 2-Oxo-1,3,2-Dioxaphosphorinanes and Their Dithia and Diselena Analogs

2015 ◽  
Vol 12 (7) ◽  
pp. 516-522 ◽  
Author(s):  
Fatemeh Azarakhshi ◽  
Mehrnoosh Khaleghian ◽  
Nazanin Farhadyar
Keyword(s):  
Nbo Analysis ◽  
Dft Study ◽  
Conformational Properties

Synthesis and DFT Study on Hantzsch Reaction to Produce Asymmetrical Compounds of 1,4-Dihydropyridine Derivatives for P-Glycoprotein Inhibition as Anticancer Agent

2018 ◽  
Vol 13 (2) ◽  
pp. 255-264 ◽  
Author(s):  
Shirin Mollazadeh ◽  
Fatemeh Moosavi ◽  
Farzin Hadizadeh ◽  
Mahmoud Seifi ◽  
Javad Behravan ◽  
...  
Keyword(s):  
Anticancer Agent ◽  
Dft Study ◽  
Hantzsch Reaction ◽  
P Glycoprotein ◽  
Glycoprotein Inhibition ◽  
Dihydropyridine Derivatives

Formation/Fate of Reactive Metabolites from General Anesthetics and A Comparison of Toxic and Non-Toxic Analogues: A DFT Study

2013 ◽  
Vol 6 (4) ◽  
pp. 221-234 ◽  
Author(s):  
Sonam Bhatia ◽  
Vaibhav Dixit ◽  
Harish Jangra ◽  
Prasad Bharatam
Keyword(s):  
Dft Study ◽  
Reactive Metabolites ◽  
General Anesthetics

Orbital interactions in α-carbofunctional silanes

1975 ◽  
Vol 40 (8) ◽  
pp. 2309-2314 ◽  
Author(s):  
R. Ponec ◽  
V. Chvalovský
Keyword(s):  
Orbital Interactions
Sign in / Sign up

Export Citation Format

Share Document