Insights into the Structural Variations in SmNb1-xTaxO4 and HoNb1-xTaxO4¬¬ combined Experimental and Computational Studies

2021 ◽  
Author(s):  
Bryce Mullens ◽  
Maxim Avdeev ◽  
Helen E. A. Brand ◽  
Subrata Mondal ◽  
Ganapathy Vaitheeswaran ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
High Resolution ◽  
Powder Diffraction ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Computational Studies ◽  
Structural Variations ◽  
Functional Theory ◽  
The Impact ◽  
Ta Doping

The impact of Ta doping on two orthoniobates SmNbO4 and HoNbO4 has been studied using a combination of high-resolution powder diffraction and Density-Functional Theory calculations. In both ANb1-xTaxO4 (A =...

Hole-vibronic coupling in oligothiophenes: impact of backbone torsional flexibility on relaxation energies

2007 ◽  
Vol 365 (1855) ◽  
pp. 1435-1452 ◽  
Author(s):  
Demetrio A da Silva Filho ◽  
Veaceslav Coropceanu ◽  
Denis Fichou ◽  
Nadine E Gruhn ◽  
Tonja G Bill ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Gas Phase ◽  
Photoelectron Spectroscopy ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Ultraviolet Photoelectron Spectroscopy ◽  
Backbone Flexibility ◽  
Relaxation Energy ◽  
Functional Theory ◽  
The Impact

Density functional theory calculations together with highly resolved gas-phase ultraviolet photoelectron spectroscopy have been applied to oligothiophene chains with up to eight thiophene rings. One of the important parameters governing the charge transport properties in the condensed phase is the amount of energy relaxation upon ionization. Here, we investigate the impact on this parameter of the backbone flexibility present in oligothiophenes as a result of inter-ring torsional motions. With respect to oligoacenes that are characterized by a coplanar and rigid backbone, the torsional flexibility in oligothiophenes adds to the relaxation energy and leads to the broadening of the first ionization peak, making its analysis more complex.

scholarly journals A co-crystal between benzene and ethane: a potential evaporite material for Saturn's moon Titan

IUCrJ ◽  
2016 ◽  
Vol 3 (3) ◽  
pp. 192-199 ◽  
Author(s):  
Helen E. Maynard-Casely ◽  
Robert Hodyss ◽  
Morgan L. Cable ◽  
Tuan Hoang Vu ◽  
Martin Rahm
Keyword(s):  
Density Functional Theory ◽  
Powder Diffraction ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Functional Theory ◽  
Crystal Forms ◽  
X Ray ◽  
Cryogenic Conditions ◽  
Pure Benzene

Using synchrotron X-ray powder diffraction, the structure of a co-crystal between benzene and ethane formedin situat cryogenic conditions has been determined, and validated using dispersion-corrected density functional theory calculations. The structure comprises a lattice of benzene molecules hosting ethane molecules within channels. Similarity between the intermolecular interactions found in the co-crystal and in pure benzene indicate that the C—H...π network of benzene is maintained in the co-crystal, however, this expands to accommodate the guest ethane molecules. The co-crystal has a 3:1 benzene:ethane stoichiometry and is described in the space group R\bar 3 witha= 15.977 (1) Å andc= 5.581 (1) Å at 90 K, with a density of 1.067 g cm−3. The conditions under which this co-crystal forms identify it is a potential that forms from evaporation of Saturn's moon Titan's lakes, an evaporite material.

scholarly journals Mixed-linker UiO-66: structure–property relationships revealed by a combination of high-resolution powder X-ray diffraction and density functional theory calculations

2017 ◽  
Vol 19 (2) ◽  
pp. 1551-1559 ◽  
Author(s):  
Marco Taddei ◽  
Davide Tiana ◽  
Nicola Casati ◽  
Jeroen A. van Bokhoven ◽  
Berend Smit ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
High Resolution ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Structure Property ◽  
X Ray Diffraction ◽  
Functional Theory ◽  
X Ray ◽  
Structure Property Relationships

Structure–property relationships in mixed-linker UiO-66 were disclosed using high-resolution powder X-ray diffraction and density functional theory calculations.

Fused Heterocyclic Aromatics as Potential Organic Semiconductors: a Theoretical Study

2008 ◽  
Vol 1091 ◽  
Author(s):  
Faleh Al Tal ◽  
Phuong-T T. Pham ◽  
Mariam Ali Al-Maadeed ◽  
Mamoun M. Bader
Keyword(s):  
Density Functional Theory ◽  
Organic Semiconductors ◽  
Heterocyclic Compounds ◽  
Density Functional ◽  
Theoretical Study ◽  
Density Functional Theory Calculations ◽  
Functional Theory ◽  
Structural Modifications ◽  
Heterocyclic Aromatics ◽  
The Impact

AbstractWe report herein the results of density functional theory calculations of the geometric and electronic structure for a series of fused heterocyclic compounds. These molecules were compared with the corresponding carbocyclic oligoacenes, which are currently being experimentally investigated for use as organic semiconductors. The impact of various structural modifications on this class of compounds on the calculated structures is examined. The results of our calculations reveal that such materials hold exceptional promise as organic semiconductors.

IMPACT OF GEOMETRY ON THE HYDROGEN STORAGE PROPERTIES OF TITANIUM CARBIDE: A DFT STUDY ON THE MODEL TiC4H4

2007 ◽  
Vol 18 (12) ◽  
pp. 1951-1960
Author(s):  
OSMAN BARIŞ MALCIOĞLU ◽  
ŞAKİR ERKOÇ
Keyword(s):  
Density Functional Theory ◽  
Hydrogen Storage ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Structural Geometry ◽  
Functional Theory ◽  
Hydrogen Storage Properties ◽  
Kubas Interaction ◽  
The Impact ◽  
Storage Properties

Transition metals such as titanium are known to attract (molecular) H 2 in some complexes through Kubas interaction. This interaction involves coordination of sigma bonds of the H2 with the transition metal, and it is comparatively strong, allowing promising hydrogen storage applications. In this work, the impact of structural geometry on this coordination is investigated using a model titan–carbide structure ( TiC 4 H 4) by performing density functional theory calculations.

Rietveld refinement using synchrotron powder diffraction data for curcumin, C21H20O6, and comparison with density functional theory

2014 ◽  
Vol 30 (1) ◽  
pp. 67-75 ◽  
Author(s):  
Joel W. Reid ◽  
James A. Kaduk ◽  
Subrahmanyam V. Garimella ◽  
John S. Tse
Keyword(s):  
Density Functional Theory ◽  
Powder Diffraction ◽  
Diffraction Data ◽  
Software Package ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Powder Diffraction Data ◽  
Functional Theory ◽  
Synchrotron Powder Diffraction ◽  
Monoclinic Lattice

Synchrotron powder diffraction data from beamline 08B1-1 at the Canadian Light Source have been used to examine the structure of curcumin, a prime component of the Asian spice turmeric. Rigid body refinement, with the application of restraints on distances and angles, was performed with the Rietveld software package GSAS yielding monoclinic lattice parameters ofa= 12.6967(1) Å,b= 7.198 52(3) Å,c= 19.9533(2) Å, andβ= 95.1241(6)° (C21H20O6,Z= 4, and space groupP2/n). The refinement was compared with a recent single-crystal structure andab initioresults obtained with density functional theory calculations.

Theoretical investigation of the impact of ligands on the regiodivergent Rh-catalyzed hydrothiolation of allyl amines

2018 ◽  
Vol 47 (1) ◽  
pp. 150-158 ◽  
Author(s):  
Lingli Han ◽  
Yaping Li ◽  
Tao Liu
Keyword(s):  
Density Functional Theory ◽  
Theoretical Investigation ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Functional Theory ◽  
The Impact

The impacts of ligands on regioselectivity were rationalized by using density functional theory calculations.

Sign in / Sign up

Export Citation Format

Share Document