Computational Study of Analogues of the Uranyl Ion Containing the −NUN− Unit:  Density Functional Theory Calculations on UO22+, UON+, UN2, UO(NPH3)3+, U(NPH3)24+, [UCl4{NPR3}2] (R = H, Me), and [UOCl4{NP(C6H5)3}]-

2000 ◽  
Vol 39 (26) ◽  
pp. 6009-6017 ◽  
Author(s):  
Nikolas Kaltsoyannis
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Computational Study ◽  
Density Functional Theory Calculations ◽  
Uranyl Ion ◽  
Functional Theory ◽  
Unit Density

Mechanistic Insight into Construction of Axially Chiral Biaryls via Palladium/Chiral Norbornene Cooperative Catalysis: a DFT-Based Computational Study

2021 ◽  
Author(s):  
Xuexiang Ma ◽  
Aili Feng ◽  
Chengbu Liu ◽  
Dongju Zhang
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Computational Study ◽  
Density Functional Theory Calculations ◽  
Functional Theory ◽  
Cooperative Catalysis ◽  
Mechanistic Insight ◽  
Aryl Bromides ◽  
Axially Chiral ◽  
Insight Into

Density functional theory calculations were performed on a prototype of three-component reactions involving aryl iodides, 2,6-substituted aryl bromides, and acrylates to understand the construction of axially chiral biaryls through the...

Computational study on epoxidation of propylene by dioxygen using the silanol-functionalized polyoxometalate-supported osmium oxide catalyst

2019 ◽  
Vol 6 (12) ◽  
pp. 3482-3492 ◽  
Author(s):  
Yun-Jie Chu ◽  
Xue-Mei Chen ◽  
Chun-Guang Liu
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Oxide Catalyst ◽  
Computational Study ◽  
Density Functional Theory Calculations ◽  
Single Site ◽  
Functional Theory ◽  
Epoxidation Of Propylene ◽  
Osmium Oxide

The silanol-functionalized POM-supported single-site Os oxide catalyst has been theoretically considered for epoxidation of propylene in the presence of dioxygen based on density functional theory calculations.

A computational study of hydrogen doping induced metal-to-insulator transition in CaFeO3, SrFeO3, BaFeO3 and SmMnO3

2019 ◽  
Vol 21 (45) ◽  
pp. 25397-25405
Author(s):  
Shukai Yao ◽  
Pilsun Yoo ◽  
Peilin Liao
Keyword(s):  
Density Functional Theory ◽  
Transition Metal ◽  
First Principles ◽  
Density Functional ◽  
Computational Study ◽  
Density Functional Theory Calculations ◽  
Functional Theory ◽  
Hydrogen Doping ◽  
Gap Opening ◽  
Metal To Insulator Transition

First principles density functional theory calculations were performed to identify transition metal perovskites CaFeO3, SrFeO3, BaFeO3 and SmMnO3 as promising candidates with large band gap opening upon hydrogen doping.

Computational study on redox-switchable second-order nonlinear optical properties of ferrocene-tetrathiafulvalene hybrid

RSC Advances ◽  
2014 ◽  
Vol 4 (72) ◽  
pp. 38300-38309 ◽  
Author(s):  
Chun-Guang Liu ◽  
Ming-Li Gao ◽  
Zhi-Jian Wu
Keyword(s):  
Density Functional Theory ◽  
Optical Properties ◽  
Density Functional ◽  
Nonlinear Optical ◽  
Computational Study ◽  
Density Functional Theory Calculations ◽  
Second Order ◽  
Nonlinear Optical Properties ◽  
Functional Theory

Redox-switchable second-order nonlinear optical (NLO) responses of a series of ferrocene-tetrathiafulvalene (Fc–TTF) hybrids have been studied based on density functional theory calculations.

scholarly journals A computational study of the competing reaction mechanisms of the photo-catalytic reduction of CO2 on anatase(101)

2016 ◽  
Vol 18 (36) ◽  
pp. 25010-25021 ◽  
Author(s):  
Chung Man Ip ◽  
Alessandro Troisi
Keyword(s):  
Carbon Dioxide ◽  
Density Functional Theory ◽  
Reaction Mechanisms ◽  
Density Functional ◽  
Catalytic Reduction ◽  
Computational Study ◽  
Density Functional Theory Calculations ◽  
Reaction Pathways ◽  
Functional Theory ◽  
Reduction Of Co2

Three reaction pathways for the photocatalytic reduction of carbon dioxide to methane are investigated with density functional theory calculations.

scholarly journals Computational study of the mechanism and selectivity of ruthenium-catalyzed hydroamidations of terminal alkynes

2015 ◽  
Vol 6 (4) ◽  
pp. 2532-2552 ◽  
Author(s):  
Bholanath Maity ◽  
Lukas J. Gooßen ◽  
Debasis Koley
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Stereoselective Synthesis ◽  
Computational Study ◽  
Density Functional Theory Calculations ◽  
Terminal Alkynes ◽  
Functional Theory

Density functional theory calculations were performed to elucidate the mechanism of the ruthenium-catalyzed hydroamidation of terminal alkynes, a powerful and sustainable method for the stereoselective synthesis of enamides.

scholarly journals Reactivity patterns of vanadium(iv/v)-oxo complexes with olefins in the presence of peroxides: a computational study

2019 ◽  
Vol 48 (45) ◽  
pp. 16899-16910 ◽  
Author(s):  
M. Qadri E. Mubarak ◽  
Sam P. de Visser
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Computational Study ◽  
Density Functional Theory Calculations ◽  
Functional Theory ◽  
Oxo Complexes

Density functional theory calculations on vanadium-oxo and -peroxo porphyrins are reported and show these systems to be versatile oxidants.

CO oxidation over the polyoxometalate-supported single-atom catalysts M1/POM (Fe, Co, Mn, Ru, Rh, Os, Ir, and Pt; POM = [PW12O40]3–): a computational study on the activation of surface oxygen species

2019 ◽  
Vol 48 (18) ◽  
pp. 6228-6235 ◽  
Author(s):  
Chun-Guang Liu ◽  
Li-Long Zhang ◽  
Xue-Mei Chen
Keyword(s):  
Density Functional Theory ◽  
Co Oxidation ◽  
Density Functional ◽  
Computational Study ◽  
Density Functional Theory Calculations ◽  
Catalytic Performance ◽  
Single Atom ◽  
Oxygen Species ◽  
Surface Oxygen ◽  
Functional Theory

Density functional theory calculations have been carried out to explore the catalytic performance of a series of the M1/POM (M = Fe, Co, Mn, Ru, Rh, Os, Ir, and Pt; POM = [PW12O40]3−) single-atom catalysts for CO oxidation.

A computational study of CO oxidation reactions on metal impurities in graphene divacancies

2018 ◽  
Vol 20 (4) ◽  
pp. 2284-2295 ◽  
Author(s):  
Yanan Tang ◽  
Weiguang Chen ◽  
Zigang Shen ◽  
Chenggang Li ◽  
Dongwei Ma ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Catalytic Activity ◽  
Co Oxidation ◽  
Density Functional ◽  
Computational Study ◽  
Density Functional Theory Calculations ◽  
Oxidation Reactions ◽  
Functional Theory ◽  
Metal Impurities ◽  
The Density Functional Theory

Based on the density functional theory calculations, the formation geometry, electronic properties, and catalytic activity of metal impurities in divacancy graphene (M-DG, M = Mo, Fe, Co, and Ni) were systematically investigated.

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