A DFT study on the interaction between 5-fluorouracil and B12N12 nanocluster

RSC Advances ◽  
2016 ◽  
Vol 6 (106) ◽  
pp. 104513-104521 ◽  
Author(s):  
Masoud Bezi Javan ◽  
Alireza Soltani ◽  
Zivar Azmoodeh ◽  
Nafiseh Abdolahi ◽  
Niloofar Gholami
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Enol Form ◽  
Dft Study ◽  
Drug Molecule ◽  
Functional Theory

The most stable interaction of 5-FU drug molecule from its nitrogen head (di-enol form) over B12N12 nano-cage is determined using density functional theory calculations.

scholarly journals CO2 activation and dissociation on the low miller index surfaces of pure and Ni-coated iron metal: a DFT study

2017 ◽  
Vol 19 (29) ◽  
pp. 19478-19486 ◽  
Author(s):  
Caroline R. Kwawu ◽  
Richard Tia ◽  
Evans Adei ◽  
Nelson Y. Dzade ◽  
C. Richard A. Catlow ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Dft Study ◽  
Co2 Activation ◽  
Mechanistic Studies ◽  
Functional Theory ◽  
Miller Index ◽  
Iron Metal ◽  
Spin Polarized

We have used spin polarized density functional theory calculations to perform extensive mechanistic studies of CO2 dissociation into CO and O on the clean Fe(100), (110) and (111) surfaces and on the same surfaces coated by a monolayer of nickel.

Epoxidation of ethylene over Pt-, Pd- and Ni-doped graphene in the presence of N2O as an oxidant: a comparative DFT study

2017 ◽  
Vol 41 (18) ◽  
pp. 9815-9825 ◽  
Author(s):  
Mehdi D. Esrafili ◽  
Nasibeh Saeidi ◽  
Leila Dinparast
Keyword(s):  
Density Functional Theory ◽  
Ethylene Oxide ◽  
Density Functional ◽  
Graphene Nanosheets ◽  
Density Functional Theory Calculations ◽  
Dft Study ◽  
Functional Theory ◽  
Catalytic Activities ◽  
The Density Functional Theory ◽  
Doped Graphene

The catalytic activities of Pt-, Pd-, and Ni-doped graphene nanosheets for the oxidation of ethylene to ethylene oxide by N2O molecule are compared using the density functional theory calculations.

Synergy between Pd and Au in a Pd–Au(100) bimetallic surface for the water gas shift reaction: a DFT study

RSC Advances ◽  
2015 ◽  
Vol 5 (58) ◽  
pp. 47066-47073 ◽  
Author(s):  
Muhammad Adnan Saqlain ◽  
Akhtar Hussain ◽  
Muhammad Siddiq ◽  
Alexandre A. Leitão
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Water Gas Shift ◽  
Dft Study ◽  
Water Gas Shift Reaction ◽  
Functional Theory ◽  
Bimetallic Surface ◽  
Shift Reaction ◽  
Water Gas

Density functional theory calculations were performed to model a reaction relevant bimetallic surface and study the water gas shift reaction.

scholarly journals A DFT study of H-dissolution into the bulk of a crystalline Ni(111) surface: a chemical identifier for the reaction kinetics

2017 ◽  
Vol 19 (29) ◽  
pp. 19150-19158 ◽  
Author(s):  
Mahdi Shirazi ◽  
Annemie Bogaerts ◽  
Erik C. Neyts
Keyword(s):  
Density Functional Theory ◽  
Reaction Kinetics ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Dft Study ◽  
Functional Theory ◽  
Chemical Identifier

In this study, we investigated the diffusion of H-atoms to the subsurface and their further diffusion into the bulk of a Ni(111) crystal by means of density functional theory calculations in the context of thermal and plasma-assisted catalysis.

scholarly journals A DFT study of molecular adsorption on Au–Rh nanoalloys

2016 ◽  
Vol 6 (18) ◽  
pp. 6916-6931 ◽  
Author(s):  
Ilker Demiroglu ◽  
Z. Y. Li ◽  
Laurent Piccolo ◽  
Roy L. Johnston
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Adsorption Properties ◽  
Dft Study ◽  
Molecular Adsorption ◽  
Functional Theory

Density functional theory calculations are performed to investigate both mixing and adsorption properties of 38-atom and 79-atom Au–Rh nanoalloys at the nanoscale.

A DFT study on the N2O reduction by CO molecule over silicon carbide nanotubes and nanosheets

RSC Advances ◽  
2016 ◽  
Vol 6 (64) ◽  
pp. 59091-59099 ◽  
Author(s):  
Parisa Nematollahi ◽  
Mehdi D. Esrafili
Keyword(s):  
Density Functional Theory ◽  
Silicon Carbide ◽  
Nitrous Oxide ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Dft Study ◽  
N2o Reduction ◽  
Functional Theory ◽  
Silicon Carbide Nanotubes

In this work, we study the nitrous oxide (N2O) reduction by CO over zigzag (6,0) silicon carbide nanotubes (SiCNT) and nanosheets (SiCNS) by means of density functional theory calculations.

PARTICULAR MECHANISMS ON INSERTION OF ETHYLENE INTO Zr–H BOND OF Cp2ZrH2: A DFT STUDY

2008 ◽  
Vol 07 (05) ◽  
pp. 933-941
Author(s):  
XIAOJIAN KONG ◽  
SIWEI BI ◽  
XIAORAN ZHAO ◽  
QINGMING XIE ◽  
YANYUN ZHAO
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
The Other ◽  
Dft Study ◽  
Mechanistic Study ◽  
Functional Theory ◽  
Rate Determining Step

The mechanistic study on the insertion of ethylene into the Zr – H bond of Cp2 ZrH 2 to give Cp 2 Zr ( H )( CH 2 CH 3) is performed with the aid of density functional theory calculations. Two possible insertion pathways are proposed. One is the side-insertion and the other is the central-insertion. The rate-determining step is the ethylene insertion in the former path and formation of the adduct in the latter path. Our results of calculations predicted that the central-insertion path is preferred kinetically over the side-insertion path. Two types of Zr ⋯ H – C agostic interactions having different stabilities are described.

The Mechanism of the Permanganate-Promoted Oxidative Cyclization of 1,5-Dienes - a DFT Study

2007 ◽  
Vol 72 (5-6) ◽  
pp. 715-727 ◽  
Author(s):  
Alexander Poethig ◽  
Thomas Strassner
Keyword(s):  
Density Functional Theory ◽  
Reaction Mechanism ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Activation Energies ◽  
Oxidative Cyclization ◽  
Dft Study ◽  
Functional Theory ◽  
Permanganate Oxidation ◽  
Concerted Reaction

The mechanism of the permanganate oxidation of 1,5-dienes was investigated by density functional theory calculations (B3LYP/6-311+G*). The experimentally observed (unexpected) products, 2,5-bis(hydroxymethyl) tetrahydrofurans, are formed in a concerted reaction, which explains the observed stereoselectivity of the reaction. Water plays an important role in the reaction mechanism by significantly lowering the activation energies.

Gas-phase basicity of cyclic guanidine derivatives - a DFT study

2020 ◽  
Author(s):  
Davor Margetic ◽  
Zoran Glasovac ◽  
Anamarija Bris
Keyword(s):  
Density Functional Theory ◽  
Gas Phase ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Dft Study ◽  
Functional Theory ◽  
Guanidine Derivatives ◽  
Different Types

Density functional theory calculations (B3LYP) were employed in study of gas-phase basicity (GB) of three different types of cyclic guanidines differing in the number of nitrogen atoms incorporated in rings....

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