scholarly journals Fe–H/D stretching and bending modes in nuclear resonant vibrational, Raman and infrared spectroscopies: Comparisons of density functional theory and experiment

2011 ◽  
Vol 148 ◽  
pp. 409-420 ◽  
Author(s):  
Vladimir Pelmenschikov ◽  
Yisong Guo ◽  
Hongxin Wang ◽  
Stephen P. Cramer ◽  
David A. Case
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Functional Theory ◽  
Bending Modes ◽  
Theory And Experiment

Density‐functional Theory on the Oxidation Potentials and Geometry Parameters of Thioxanthen Derivatives: Theory and Experiment

2007 ◽  
Vol 40 (13) ◽  
pp. 2574-2588 ◽  
Author(s):  
Siavash Riahi ◽  
Abdolmajid Bayandori Moghaddam ◽  
Akbar Hooshmand ◽  
Parviz Norouzi ◽  
Mohammad Reza Ganjali ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Functional Theory ◽  
Oxidation Potentials ◽  
Theory And Experiment

Combining theory and experiment in the design of a lead-free ((CH3NH3)2AgBiI6) double perovskite

2017 ◽  
Vol 41 (18) ◽  
pp. 9598-9601 ◽  
Author(s):  
Pengfei Cheng ◽  
Tao Wu ◽  
Yajuan Li ◽  
Lei Jiang ◽  
Weiqiao Deng ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Double Perovskite ◽  
Lead Free ◽  
Functional Theory ◽  
Theory And Experiment

A lead-free double perovskite, (CH3NH3)2AgBiI6, which is rather stable, was investigated using a combination of experiment and density functional theory.

scholarly journals Tungsten and Molybdenum Heteropolyanions with Different Central Ions—Correlation between Theory and Experiment

Molecules ◽  
2021 ◽  
Vol 27 (1) ◽  
pp. 187
Author(s):  
Piotr Niemiec ◽  
Renata Tokarz-Sobieraj ◽  
Małgorzata Witko
Keyword(s):  
Density Functional Theory ◽  
Redox Potential ◽  
Electronic Structures ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Redox Properties ◽  
Functional Theory ◽  
Energy Interaction ◽  
Theory And Experiment ◽  
Influence Of Solvent

Density functional theory calculations were carried out to investigate the electronic structures of Keggin-typed [XMo12O40]n− and [XW12O40]n− anions with different heteroatoms (X = Zn2+, B3+, Al3+, Ga3+, Si4+, Ge4+, P5+, As5+, and S6+). The influence of solvent on redox properties of heteropolyanions was discussed. For [XW12O40]n− systems two linear correlation: first, between the experimental redox potential and energies of LUMO orbital; and second, between the experimental redox potential and total energy interaction (calculated between internal tetrahedron (XO4n−), and rest of Kegging anion skeleton, (W12O36)) were designated. Taking into account the similarity of XW12O40n− and XMo12O40n− systems (in geometry and electronic structure), the estimated redox potential of molybdenum heteropolyanions (with X being p block elements) in different solvent were proposed.

scholarly journals Intramolecular Spodium Bonds in Zn(II) Complexes: Insights from Theory and Experiment

2020 ◽  
Vol 21 (19) ◽  
pp. 7091 ◽  
Author(s):  
Mainak Karmakar ◽  
Antonio Frontera ◽  
Shouvik Chattopadhyay ◽  
Tiddo J. Mooibroek ◽  
Antonio Bauzá
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Noncovalent Interactions ◽  
Noncovalent Interaction ◽  
Functional Theory ◽  
X Ray ◽  
Structure Database ◽  
Interaction Plot ◽  
Solid State Structures ◽  
Theory And Experiment

Two new dinuclear zinc(II) complexes, [Zn2(µ1,3-OAc)(L1)2]I·MeOH (1) and [Zn2(µ1,3-OAc)(L2)(NCS)] (2), (where HL1 = 2-(((3-(dimethylamino)propyl)amino)methyl)-6-methoxy-phenol and H2L2 = 2,2′-[(1-Methyl-1,2-ethanediyl)bis(iminomethylene)]bis[6-ethoxyphenol]) have been synthesized and characterized by elemental and spectral analysis. Their X-ray solid state structures have been determined, revealing the existence of intramolecular Zn···O spodium bonds in both complexes due to the presence of methoxy (1) or ethoxy (2) substituents adjacent to the coordinated phenolic O-atom. These noncovalent interactions have been studied using density functional theory (DFT) calculations, the quantum theory of “atoms-in-molecules” and the noncovalent interaction plot. Moreover, a search in the Cambridge structure database (CSD) has been conducted in order to investigate the prevalence of intramolecular spodium bonds in Zn complexes. To our knowledge this is the first investigation dealing with intramolecular spodium bonds.

scholarly journals Thermodynamics of technetium: reconciling theory and experiment using density functional perturbation analysis

2015 ◽  
Vol 44 (28) ◽  
pp. 12735-12742 ◽  
Author(s):  
Philippe F. Weck ◽  
Eunja Kim
Keyword(s):  
Experimental Data ◽  
Density Functional Theory ◽  
Heat Capacity ◽  
Thermal Expansion ◽  
Thermodynamic Properties ◽  
Perturbation Analysis ◽  
Lattice Dynamics ◽  
Density Functional ◽  
Functional Theory ◽  
Theory And Experiment

The structure, lattice dynamics and thermodynamic properties of bulk technetium were investigated within the framework of density functional theory. The predicted thermal expansion and isobaric heat capacity are in excellent agreement with available experimental data.

scholarly journals Vibrational mode frequency correction of liquid water in density functional theory molecular dynamics simulations with van der Waals correction

2020 ◽  
Vol 22 (22) ◽  
pp. 12785-12793 ◽  
Author(s):  
Kai Zhong ◽  
Chun-Chieh Yu ◽  
Mayank Dodia ◽  
Mischa Bonn ◽  
Yuki Nagata ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Liquid Water ◽  
Density Functional ◽  
Vibrational Mode ◽  
Mode Frequency ◽  
Functional Theory ◽  
Correction Scheme ◽  
Frequency Correction ◽  
Bending Modes ◽  
Dynamics Simulations

We develop a frequency correction scheme for the stretch and bending modes of liquid water, which substantially improves the prediction of the vibrational spectra.

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