Recent Advances in Material Characterization, Properties and Its Applications - Experimental and Theoretical Approach
A special issue of Molecules (ISSN 1420-3049). This special issue belongs to the section "Materials Chemistry".
Deadline for manuscript submissions: closed (31 December 2022) | Viewed by 4547
Special Issue Editors
Interests: crystallography; vibrational spectroscopy; hydrogen bonding
Special Issue Information
Dear Colleagues,
For developing new materials, true computational predictions of material properties are required before experimentation. Theoretical computational investigations allow us to go much beyond what is known empirically, and they can help guide future research. For organic, inorganic, and organometallic systems, accurate quantum treatment of chemical effects can predict geometries, vibrational frequencies, NMR chemical shifts, relative stabilities of families of isomers, activation energies, and reaction energies. Understanding the electrical structure, thermodynamic stability, and chemical reactivity of molecules requires understanding molecular equilibrium geometries. Quantum mechanical chemistry is crucial for modelling techniques such as density functional theory to anticipate material evolution.
Density functional theory (DFT) has been used to a wide range of physical sciences, including materials science, high-pressure physics and mineralogy, solid-state chemistry, and many more, and it now powers entire computational subdisciplines. A wide range of structural, chemical, optical, spectroscopic, elastic, vibrational, and thermodynamic phenomena may be calculated using modern DFT modelling algorithms. Predicting structure–property correlations has transformed experimental areas such as vibrational and solid-state NMR spectroscopy, where it is the principal tool for analysing and interpreting experimental spectra. Despite the significant hurdles posed by the description of excited states in semiconductor physics, significant progress has been made in the electronic structure of bulk and defect states. Studies are no longer limited to crystallographic structures that are known.
Authors are encouraged to submit original research and review articles that cover the areas of the experimental as well as the developed theoretical approaches that applied to investigate the above topics in organic and inorganic materials.
Prof. Dr. Mariusz K. Marchewka
Dr. Kanagathara Narayanan
Guest Editors
Manuscript Submission Information
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Keywords
- density functional theory
- generalized gradient approximation
- time-dependent density functional theory
- molecular orbital theory
- local spin density approximation
- structure optimization
- electronic properties
- nonlinear optical properties
- vibrational spectroscopy
- molecular docking
- multiwfn—a multifunctional wavefunction
- topology analysis
- materials science
- spectroscopy
- crystal growth
- crystallography
- structure–property relationship
- advanced material characterization
- molecular modelling
- molecular simulation
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