Energy Expression of the Chemical Bond Between Atoms in Hydrides and Oxides and Its Application to Materials Design

2014 ◽  
pp. 183-213 ◽  
Author(s):  
Masahiko Morinaga ◽  
Hiroshi Yukawa ◽  
Hiromi Nakai
Keyword(s):  
Chemical Bond ◽  
Materials Design ◽  
Energy Expression

Energy expression of the chemical bond between atoms in metal oxides

2011 ◽  
Vol 72 (7) ◽  
pp. 853-861 ◽  
Author(s):  
Yoshifumi Shinzato ◽  
Yuki Saito ◽  
Masahito Yoshino ◽  
Hiroshi Yukawa ◽  
Masahiko Morinaga ◽  
...  
Keyword(s):  
Metal Oxides ◽  
Chemical Bond ◽  
Energy Expression

Density functionals and chemical bond, diatomic molecules

1989 ◽  
Vol 86 ◽  
pp. 853-859 ◽  
Author(s):  
Federico Moscardó ◽  
José Pérez-Jordá ◽  
Emilio San-Fabián
Keyword(s):  
Chemical Bond ◽  
Diatomic Molecules ◽  
Density Functionals

Thermodynamics for materials design

1993 ◽  
Vol 90 ◽  
pp. 275-280 ◽  
Author(s):  
B Sundman
Keyword(s):  
Materials Design

The Chemical Bond Across the Periodic Table: Part 1 – First Row and Simple Metals

2020 ◽  
Author(s):  
Gabriel Freire Sanzovo Fernandes ◽  
Leonardo dos Anjos Cunha ◽  
Francisco Bolivar Correto Machado ◽  
Luiz Ferrão
Keyword(s):  
Physical Chemistry ◽  
Chemical Bond ◽  
Materials Science ◽  
Chemical Elements ◽  
Orbital Theory ◽  
Solid State Physics ◽  
Band Theory ◽  
Van Der Waals Clusters ◽  
Earth Systems ◽  
Chemical Content

<p>Chemical bond plays a central role in the description of the physicochemical properties of molecules and solids and it is essential to several fields in science and engineering, governing the material’s mechanical, electrical, catalytic and optoelectronic properties, among others. Due to this indisputable importance, a proper description of chemical bond is needed, commonly obtained through solving the Schrödinger equation of the system with either molecular orbital theory (molecules) or band theory (solids). However, connecting these seemingly different concepts is not a straightforward task for students and there is a gap in the available textbooks concerning this subject. This work presents a chemical content to be added in the physical chemistry undergraduate courses, in which the framework of molecular orbitals was used to qualitatively explain the standard state of the chemical elements and some properties of the resulting material, such as gas or crystalline solids. Here in Part 1, we were able to show the transition from Van der Waals clusters to metal in alkali and alkaline earth systems. In Part 2 and 3 of this three-part work, the present framework is applied to main group elements and transition metals. The original content discussed here can be adapted and incorporated in undergraduate and graduate physical chemistry and/or materials science textbooks and also serves as a conceptual guide to subsequent disciplines such as quantum chemistry, quantum mechanics and solid-state physics.</p>

Imidazole Promoted Efficient Anomerization of β-D-Glucose Pentaacetate in Organic Solutions and Solid State

2019 ◽  
Author(s):  
Meifeng Wang ◽  
Liyin Zhang ◽  
Yiqun Li ◽  
Liuqun Gu
Keyword(s):  
Solid State ◽  
Organic Solvents ◽  
Room Temperature ◽  
Materials Design ◽  
The Future ◽  
Organic Solutions ◽  
Glucose Pentaacetate

<p></p>Anomerization of glycosides were rarely performed under basic condition due to lack of efficiency. Here an imidazole promoted anomerization of β-D-glucose pentaacetate was developed; and reaction could proceed in both organic solvents and solid state at room temperature. Although mechanism is not yet clear, this unprecedent mild anomerization in solid state may open a new promising way for stereoseletive anomerization of broad glucosides and materials design in the future..

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