Structure-Property Correlation and Forecast of Corrosion of the Alkenylarilamines Activity with the Help of Density Functional Theory

2015 ◽  
pp. 391-402
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Structure Property ◽  
Functional Theory ◽  
Property Correlation

Exploring the Photovoltaic Properties of Metal Bipyridine Complexes (Metal = Fe, Zn, Cr, and Ru) by Density Functional Theory

2018 ◽  
Vol 73 (4) ◽  
pp. 337-344 ◽  
Author(s):  
Ahmad Irfan ◽  
Ghulam Abbas
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Photovoltaic Performance ◽  
Open Circuit ◽  
Band Alignment ◽  
Structure Property ◽  
Ambient Conditions ◽  
Photovoltaic Properties ◽  
Functional Theory ◽  
Solar Cell Performance

AbstractThe synthesis and characterisation of mononuclear Fe complexes were carried out by using bipyridine (Compound 1) at ambient conditions. Additionally, three more derivatives were designed by substituting the central Fe metal with Zn, Cr, and Ru (Compound 2, Compound 3, and Compound 4), respectively. The ground state geometry calculations were carried out by using density functional theory (DFT) at B3LYP/6-31G** (LANL2DZ) level of theory. We shed light on the frontier molecular orbitals, electronic properties, photovoltaic parameters, and structure–property relationship. The open-circuit voltage is a promising parameter that considerably affects the photovoltaic performance; thus, we have estimated its value by considering the complexes as donors whereas TiO2 and/or Si were used as acceptors. The solar cell performance behaviour was also studied by shedding light on the band alignment and energy level offset.

scholarly journals Density functional theory in the solid state

2014 ◽  
Vol 372 (2011) ◽  
pp. 20130270 ◽  
Author(s):  
Philip J. Hasnip ◽  
Keith Refson ◽  
Matt I. J. Probert ◽  
Jonathan R. Yates ◽  
Stewart J. Clark ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Density Functional Theory ◽  
Solid State ◽  
Structure Prediction ◽  
Density Functional ◽  
Materials Science ◽  
Difficult Problem ◽  
Structure Property ◽  
Defect States ◽  
Functional Theory

Density functional theory (DFT) has been used in many fields of the physical sciences, but none so successfully as in the solid state. From its origins in condensed matter physics, it has expanded into materials science, high-pressure physics and mineralogy, solid-state chemistry and more, powering entire computational subdisciplines. Modern DFT simulation codes can calculate a vast range of structural, chemical, optical, spectroscopic, elastic, vibrational and thermodynamic phenomena. The ability to predict structure–property relationships has revolutionized experimental fields, such as vibrational and solid-state NMR spectroscopy, where it is the primary method to analyse and interpret experimental spectra. In semiconductor physics, great progress has been made in the electronic structure of bulk and defect states despite the severe challenges presented by the description of excited states. Studies are no longer restricted to known crystallographic structures. DFT is increasingly used as an exploratory tool for materials discovery and computational experiments, culminating in ex nihilo crystal structure prediction, which addresses the long-standing difficult problem of how to predict crystal structure polymorphs from nothing but a specified chemical composition. We present an overview of the capabilities of solid-state DFT simulations in all of these topics, illustrated with recent examples using the CASTEP computer program.

Development of nonlinear optical materials promoted by density functional theory simulations

2014 ◽  
Vol 28 (27) ◽  
pp. 1430018 ◽  
Author(s):  
Xingxing Jiang ◽  
Lei Kang ◽  
Siyang Luo ◽  
Pifu Gong ◽  
Ming-Hsien Lee ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Nonlinear Optical ◽  
Functional Materials ◽  
Dft Method ◽  
Structural Features ◽  
Great Success ◽  
Structure Property ◽  
Functional Theory ◽  
Nlo Property

Nonlinear optical (NLO) crystals are very important optoelectronic functional materials and their developments have significantly contributed to the progress of laser science and technology for decades. In order to explore new NLO crystals with superior performances, it is greatly desirable to understand the intrinsic relationship between the macroscopic optical properties and microscopic structural features in crystals. In this paper, the applications of density functional theory (DFT) method to the elucidation of the structure-property relationship and to the exploration on novel NLO materials in the ultraviolet and infrared spectrum regions are reviewed. The great success in the linear and NLO property predictions has been achieved using the first-principles computational simulations, and the mechanism understanding obtained by various analysis tools can give substantial guidance to the search and design of new NLO crystals.

Towards the low-sensitive and high-energetic co-crystal explosive CL-20/TNT: from intermolecular interactions to structures and properties

2018 ◽  
Vol 20 (25) ◽  
pp. 17253-17261 ◽  
Author(s):  
Xiu-Qing Zhang ◽  
Jiao-Nan Yuan ◽  
Gurudeeban Selvaraj ◽  
Guang-Fu Ji ◽  
Xiang-Rong Chen ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Solid State ◽  
Molecular Dynamic ◽  
Density Functional ◽  
Md Simulations ◽  
State Density ◽  
Structure Property ◽  
Functional Theory ◽  
Interaction Structure ◽  
Structures And Properties

Employing molecular dynamic (MD) simulations and solid-state density functional theory (DFT), we carried out thorough studies to understand the interaction-structure–property interrelationship of the co-crystal explosive 1 : 1 CL-20 : TNT.

scholarly journals Measurements, Thermodynamic Modeling, and a Hydrogen Bonding Study on the Solubilities of Metoprolol Succinate in Organic Solvents

Molecules ◽  
2018 ◽  
Vol 23 (10) ◽  
pp. 2469 ◽  
Author(s):  
Jian Shen ◽  
Xianrui Liang ◽  
Hao Lei
Keyword(s):  
Density Functional Theory ◽  
Hydrogen Bonding ◽  
Ethyl Acetate ◽  
Density Functional ◽  
Structure Property ◽  
Scanning Calorimetry ◽  
Fixed Temperature ◽  
Functional Theory ◽  
Metoprolol Succinate ◽  
Bonding Structure

The solubilities of metoprolol succinate (a cardioselective β1 adrenergic receptor) in methanol, ethanol, n-propanol, isopropanol, n-butanol, ethyl acetate, and acetone were measured at temperatures ranging from (278.2 to 318.2) K using a solid–liquid equilibrium method. The solubility of metoprolol succinate increases with increasing temperature. At a fixed temperature, the solubility decreases in the order methanol > ethanol > n-butanol > n-propanol > isopropanol > acetone > ethyl acetate. The enthalpy of fusion and the melting point of metoprolol succinate were determined by differential scanning calorimetry. The thermodynamic properties of the dissolution process, determined by a van’t Hoff analysis, have been obtained and are discussed. The modified Apelblat equation, Wilson model, and non-random two-liquid (NRTL) model were employed to correlate the solubilities of metoprolol succinate in different solvents. Finally, a quantitative structure–property relationship (QSPR) study of physical properties of solvents and density functional theory simulations of hydrogen-bonding structure were carried out to give the explanation for the sequence of solubility in alcohols. The density functional theory (DFT) calculations well illustrated that the solubility of metoprolol succinate in various alcohols can be mainly attributed to the intra- and intermolecular hydrogen bonds in metoprolol succinate-solvent complexes.

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