A PW91 Density Functional Study of Conformational Choice in 2-Phenylethanol,n-Butylbenzene, and Their Cations:  Problems for Density Functional Theory?

2002 ◽  
Vol 106 (18) ◽  
pp. 4623-4631 ◽  
Author(s):  
Matthew D. Patey ◽  
Caroline E. H. Dessent
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Functional Study ◽  
Functional Theory ◽  
Density Functional Study

scholarly journals Na-ion diffusion in a NASICON-type solid electrolyte: a density functional study

2016 ◽  
Vol 18 (39) ◽  
pp. 27226-27231 ◽  
Author(s):  
Kieu My Bui ◽  
Van An Dinh ◽  
Susumu Okada ◽  
Takahisa Ohno
Keyword(s):  
Density Functional Theory ◽  
Solid Electrolyte ◽  
Electronic Structures ◽  
Density Functional ◽  
Diffusion Mechanism ◽  
Functional Study ◽  
Ion Diffusion ◽  
Functional Theory ◽  
Density Functional Study ◽  
Nasicon Type

Based on density functional theory, we have systematically studied the crystal and electronic structures, and the diffusion mechanism of the NASICON-type solid electrolyte Na3Zr2Si2PO12.

A Density Functional Study of PdCn(n= 2-12) Clusters

2013 ◽  
Vol 652-654 ◽  
pp. 815-818
Author(s):  
Yan Wei ◽  
Jia Xin Xu ◽  
Xiao Mei Yuan ◽  
Xiao Hui Zheng
Keyword(s):  
Density Functional Theory ◽  
Electronic Properties ◽  
Density Functional ◽  
Turning Point ◽  
Functional Study ◽  
Functional Theory ◽  
Density Functional Study ◽  
The Density Functional Theory

We have studied the structures and electronic properties of PdCn (n=2-12) using the density functional theory in this paper. Though calculating, we found that the linear isomers are most stable for PdCn(n=2-9) clusters. N=10 is turning point, and the bicyclical structure is most stable for PdC10 cluster. Cyclic structures have the lowest energy for PdC11 and PdC12 clusters.

Density functional study of the phase stability and Raman spectra of Yb2O3, Yb2SiO5 and Yb2Si2O7 under pressure

2018 ◽  
Vol 20 (24) ◽  
pp. 16518-16527 ◽  
Author(s):  
Takafumi Ogawa ◽  
Noriko Otani ◽  
Taishi Yokoi ◽  
Craig A. J. Fisher ◽  
Akihide Kuwabara ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Hydrostatic Pressure ◽  
Raman Spectra ◽  
Phase Stability ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Functional Study ◽  
Functional Theory ◽  
Density Functional Study

The phase stability and Raman spectra of Yb2O3, Yb2SiO5 and Yb2Si2O7 under hydrostatic pressure are investigated using density functional theory calculations.

scholarly journals The effect of cobalt promoter on the CO methanation reaction over MoS2 catalyst: a density functional study

RSC Advances ◽  
2017 ◽  
Vol 7 (20) ◽  
pp. 11862-11871 ◽  
Author(s):  
Chunyun Zhang ◽  
Bonan Liu ◽  
Yuxian Wang ◽  
Liang Zhao ◽  
Jin Zhang ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Functional Study ◽  
Potential Mechanism ◽  
Functional Theory ◽  
Co Methanation ◽  
Density Functional Study ◽  
Methanation Reaction ◽  
Mos2 Catalyst

The potential mechanism of sulfur-resistant CO methanation reaction over Co-MoS2 catalyst was investigated via density functional theory (DFT + D) calculations, and the effect of Co-promoter was studied.

scholarly journals Complexation and bonding studies on [Ru(NO)(H2O)5]3+ with nitrate ions by using density functional theory calculation

RSC Advances ◽  
2020 ◽  
Vol 10 (41) ◽  
pp. 24434-24443 ◽  
Author(s):  
Akane Kato ◽  
Masashi Kaneko ◽  
Satoru Nakashima
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Density Functional Theory Calculation ◽  
Functional Study ◽  
Geometrical Isomers ◽  
Functional Theory ◽  
Density Functional Study ◽  
Nitrate Ions ◽  
Association Energy ◽  
Theory Calculation

Density functional study on the complexation of [Ru(NO)(H2O)5]3+ with NO3− ions reproduced the stabilities of the geometrical isomers and the stepwise substitution reactivities by combining the association energy with the leaving/entering ligands.

Mechanisms for the formation of epoxide and chlorine-containing products in the oxidation of ethylene by chromyl chloride: a density functional study

1999 ◽  
Vol 77 (9) ◽  
pp. 1476-1491 ◽  
Author(s):  
Maricel Torrent ◽  
Liqun Deng ◽  
Miquel Duran ◽  
Miquel Solà ◽  
Tom Ziegler
Keyword(s):  
Density Functional Theory ◽  
Reaction Mechanisms ◽  
Density Functional ◽  
Activation Barrier ◽  
Activation Energies ◽  
Functional Study ◽  
Functional Theory ◽  
Activation Barriers ◽  
Density Functional Study ◽  
Chromyl Chloride

The reaction between CrO2Cl2 and ethylene leading to the formation of epoxide and chlorohydrin precursors or directly to 1,2-dichloroethane has been studied by density functional theory. The formation of the epoxide precursor (Cl2(O)Cr-OC2H4) was found to take place via a [3+2] addition of ethylene to two Cr=O bonds followed by rearrangement of the five-membered diol to the epoxide product. The alternative mechanisms involving a direct addition of oxygen to ethylene or the [2+2] addition of the olefin to a Cr=O bond were found to have much higher activation energies. The formation of the chlorohydrin precursor (Cl(O)Cr-OCH2=CHCl) was found to take place via a [3+2] addition to one Cr—Cl and one Cr=O bond. Pathways involving initial [2+2] addition to a Cr—Cl or Cr=O bond had much higher activation barriers. The generation of 1,2-dichloroethane is highly unfavorable with an endothermicity of 44.7 kcal/mol and an even higher activation barrier. It is suggested that the formation of epoxide and chlorohydrin from the respective precursors requires the addition of H2O.Key words: reaction mechanisms, epoxide, oxidation of ethylene, chromyl chloride, DFT.

DENSITY FUNCTIONAL STUDY OF THE EFFECTS OF THE SUBSTITUENTS ON THE CHEMICAL REACTIVITY OF THE INDIGO MOLECULE

2013 ◽  
Vol 12 (03) ◽  
pp. 1350013 ◽  
Author(s):  
FRANCISCO CERVANTES-NAVARRO ◽  
DANIEL GLOSSMAN-MITNIK
Keyword(s):  
Density Functional Theory ◽  
Ground State ◽  
Density Functional ◽  
Chemical Reactivity ◽  
Theoretical Work ◽  
Basis Set ◽  
Functional Study ◽  
Functional Theory ◽  
Density Functional Study ◽  
Local Reactivity

This theoretical work applied density functional theory (DFT) to study the ground state of the indigo molecule and the effects of substituents. B3LYP was employed with the 6-31G[d,p] basis set. The obtained energies were used to describe the local reactivity [Δf(r)]. The effects of the substituents on the local reactivity were dependent on the molecular positions of the substituents.

Tunable electronic and magnetic properties of monolayer MoS2 on decorated AlN nanosheets: a van der Waals density functional study

2015 ◽  
Vol 17 (35) ◽  
pp. 23207-23213 ◽  
Author(s):  
C. He ◽  
W. X. Zhang ◽  
T. Li ◽  
L. Zhao ◽  
X. G. Wang
Keyword(s):  
Density Functional Theory ◽  
Magnetic Properties ◽  
Density Functional ◽  
Van Der Waals ◽  
Functional Study ◽  
Monolayer Mos2 ◽  
Functional Theory ◽  
Density Functional Study ◽  
Electronic And Magnetic Properties

The structural, electronic, and magnetic properties of monolayer MoS2 on decorated AlN nanosheets have been systematically investigated using density functional theory with van der Waals corrections.

Adsorption of guanidinium collectors on aluminosilicate minerals – a density functional study

2015 ◽  
Vol 17 (37) ◽  
pp. 23805-23815 ◽  
Author(s):  
Naga Venkateswara Rao Nulakani ◽  
Prathab Baskar ◽  
Abhay Shankar Patra ◽  
Venkatesan Subramanian
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Functional Study ◽  
Adsorption Behaviour ◽  
Functional Theory ◽  
Density Functional Study

In this density functional theory based investigation, we have modelled and studied the adsorption behaviour of guanidinium cations and substituted (phenyl, methoxy phenyl, nitro phenyl and di-nitro phenyl) guanidinium cationic collectors on the basal surfaces of kaolinite and goethite.

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