Theoretical Study of the Benzene Dimer by the Density-Functional-Theory Formalism Based on Electron-Density Partitioning

2001 ◽  
Vol 84 (6) ◽  
pp. 1489-1503 ◽  
Author(s):  
Fabien Tran ◽  
Jacques Weber ◽  
Tomasz A. Wesołowski
Keyword(s):  
Density Functional Theory ◽  
Electron Density ◽  
Density Functional ◽  
Theoretical Study ◽  
Functional Theory ◽  
The Density Functional Theory ◽  
Benzene Dimer

A theoretical study of α- and β-d-glucopyranose conformations by the density functional theory

2006 ◽  
Vol 419 (4-6) ◽  
pp. 326-332 ◽  
Author(s):  
Nobuaki Miura ◽  
Tohru Taniguchi ◽  
Kenji Monde ◽  
Shin-Ichiro Nishimura
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Theoretical Study ◽  
Functional Theory ◽  
The Density Functional Theory

scholarly journals What Differs on the Enzymatic Acetylation Mechanisms for Arylamines and Arylhydrazines Substrates? A Theoretical Study

2009 ◽  
Vol 2009 ◽  
pp. 1-5
Author(s):  
Qing-An Qiao ◽  
Xiao-Min Sun ◽  
Jie Jing ◽  
Xin Chen ◽  
Hua-Yang Wang ◽  
...  
Keyword(s):  
Experimental Data ◽  
Density Functional Theory ◽  
Density Functional ◽  
Theoretical Study ◽  
Transition States ◽  
Ring Structure ◽  
Membered Ring ◽  
Functional Theory ◽  
Lone Pairs ◽  
The Density Functional Theory

The acetylation mechanisms of several selected typical substrates from experiments, including arylamines and arylhydrazines, are investigated with the density functional theory in this paper. The results indicate that all the transition states are characterized by a four-membered ring structure, and hydralazine (HDZ) is the most potent substrate. The bioactivity for all the compounds is increased in a sequence ofPABA≈4-AS<4-MA<5-AS≈INH<HDZ. The conjunction effect and the delocalization of the lone pairs of N atom play a key role in the reaction. All the results are consistent with the experimental data.

scholarly journals Quantum pressure focusing in solids: a reconstruction from experimental electron density

2019 ◽  
Vol 75 (2) ◽  
pp. 201-209 ◽  
Author(s):  
Vladimir G. Tsirelson ◽  
Adam I. Stash ◽  
Ilya V. Tokatly
Keyword(s):  
Density Functional Theory ◽  
Electron Density ◽  
Density Functional ◽  
Electron Shell ◽  
Correlation Effects ◽  
Functional Theory ◽  
Quantum Electron ◽  
The Density Functional Theory ◽  
Bonding Mechanisms ◽  
Experimental Electron Density

Here an approach is presented for reconstructing the distribution of electronic internal quantum pressure in the electronic continuum of solids from the experimental electron density. Using the formalism of the density functional theory, the spatial inner-crystal map of the quantum pressure is obtained. The results are visualized via the indicator of quantum pressure focusing (IQPF) which reveals the regions where the pressure is concentrated or depleted due to quantum effects. IQPF contains all quantum electron-shell structure-forming contributions resulting from kinetic, exchange and correlation effects, and presents a clear picture of the chemical bond features in crystals with different type of bonding mechanisms.

Selective hydrogenation of cinnamaldehyde catalyzed by Co-doped Pt clusters: a density functional theoretical study

RSC Advances ◽  
2016 ◽  
Vol 6 (91) ◽  
pp. 88277-88286 ◽  
Author(s):  
Laicai Li ◽  
Wei Wei ◽  
Wei Wang ◽  
Xiaolan Wang ◽  
Lin Zhang ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Reaction Mechanism ◽  
Selective Hydrogenation ◽  
Density Functional ◽  
Theoretical Study ◽  
Functional Theory ◽  
The Density Functional Theory ◽  
Co Doped

The reaction mechanism of the selective hydrogenation of cinnamaldehyde catalyzed by pure Pt clusters and Co-doped Pt clusters was studied by the density functional theory.

The Bimetallic and the Anchoring Group Effects on both the Optical and Charge Transport Properties of Hexaphyrin Amethyrin

2021 ◽  
Author(s):  
Merlys Borges-Martínez ◽  
Nicolás Montenegro-Pohlhammer ◽  
Gloria Cardenas-Jiron
Keyword(s):  
Density Functional Theory ◽  
Charge Transport ◽  
Transport Properties ◽  
Density Functional ◽  
Theoretical Study ◽  
Functional Theory ◽  
The Density Functional Theory ◽  
Anchoring Group ◽  
Group Effects

In the present work, we performed a theoretical study at the density functional theory (DFT) level of both the optical and the charge transport properties in a series of molecular...

scholarly journals Thyroxine: A Theoretical Study of the Vibrational and Electronic Properties

2020 ◽  
Vol 3 (1) ◽  
pp. 31-40
Author(s):  
Ricardo V. K. Rizzon ◽  
Zélia M. da Costa Ludwig ◽  
Ricardo V. K. Rizzon ◽  
Lucas Modesto da Costa ◽  
Valdemir Ludwig
Keyword(s):  
Density Functional Theory ◽  
Electronic Properties ◽  
Density Functional ◽  
Theoretical Study ◽  
Minimum Energy ◽  
Functional Theory ◽  
Structures And Properties ◽  
The Density Functional Theory ◽  
Infra Red ◽  
Simulation Results

Through this work, we systematically studied the structural, vibrational and electronic properties of the fundamental state of the isolated thyroxine(3,5,3’,5-tetraiodothyronine). The minimum energy structures and properties were obtained using the Density Functional Theory (DFT). Our simulation results were compared with experimental results, including infra-red and Raman spectroscopy with an emphasis on the properties of iodine atoms. The UV-vis spectrum calculated in this work is the first result of this model for the thyroxine molecule.

Fitting electron density as a physically sound basis for the development of interatomic potentials of complex alloys

2018 ◽  
Vol 20 (27) ◽  
pp. 18647-18656 ◽  
Author(s):  
Jose M. Ortiz-Roldan ◽  
Gustavo Esteban-Manzanares ◽  
Sergio Lucarini ◽  
Sofía Calero ◽  
Javier Segurado ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Electron Density ◽  
Density Functional ◽  
New Method ◽  
Interatomic Potentials ◽  
Functional Theory ◽  
Starting Point ◽  
The Density Functional Theory

A new method to obtain physically sound EAM parameters using the density functional theory electron density as the starting point.

A strategy for enhancing the photoactivity of g-C3N4-based single-atom catalysts via sulphur doping: a theoretical study

2021 ◽  
Vol 23 (11) ◽  
pp. 6632-6640
Author(s):  
Yanqing Guo ◽  
Meng Xia ◽  
Mingkun Zhang ◽  
Jing Zou ◽  
Yue You ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Photocatalytic Activity ◽  
Density Functional ◽  
Carbon Nitride ◽  
Theoretical Study ◽  
Density Functional Theory Calculations ◽  
Graphitic Carbon Nitride ◽  
Single Atom ◽  
Functional Theory ◽  
The Density Functional Theory

The sulphur-doping strategy was proposed to enhance the incorporation of single Pt atoms in monolayer graphitic carbon nitride and the density functional theory calculations verified it has superb photocatalytic activity.

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