First-principles calculations and experimental study for effect of different inorganic components on solid acid-base properties of inorganic/organic hybrids

2003 ◽  
Vol 93 (10) ◽  
pp. 6000-6005 ◽  
Author(s):  
Shingo Katayama ◽  
Keiji Iwata ◽  
Yuji Kubo ◽  
Noriko Yamada ◽  
Yasushi Nonaka
Keyword(s):  
Experimental Study ◽  
First Principles ◽  
Solid Acid ◽  
First Principles Calculations ◽  
Acid Base ◽  
Inorganic Components ◽  
Base Properties

scholarly journals Combined first-principles calculations and experimental study on the photocatalytic mechanism of natural dolomite

RSC Advances ◽  
2021 ◽  
Vol 11 (39) ◽  
pp. 24416-24423
Author(s):  
Xiaomin Hou ◽  
Qi Cheng ◽  
Jianrong Wang ◽  
Qingfeng Wu ◽  
Weibin Zhang
Keyword(s):  
Experimental Study ◽  
Photocatalytic Activity ◽  
First Principles ◽  
Low Cost ◽  
Isomorphous Substitution ◽  
First Principles Calculations ◽  
Photocatalytic Mechanism

Natural dolomite exhibits notable photocatalytic activity due to the isomorphous substitution of Fe2+ for Mg2+ in the lattice, implying that it can be used as a low-cost photocatalyst.

A first principles calculations and experimental study of the ground- and excited-state properties of ladder oligo(p-aniline)s

2005 ◽  
Vol 122 (10) ◽  
pp. 104303 ◽  
Author(s):  
Michel Belletête ◽  
Gilles Durocher ◽  
Sébastien Hamel ◽  
Michel Côté ◽  
Salem Wakim ◽  
...  
Keyword(s):  
Experimental Study ◽  
Excited State ◽  
First Principles ◽  
First Principles Calculations

Structural and Physical Properties of ZrSi2 under High Pressure: Experimental Study and First-Principles Calculations

2018 ◽  
Vol 58 (1) ◽  
pp. 405-410 ◽  
Author(s):  
Haihua Chen ◽  
Hao Liang ◽  
Fang Peng ◽  
Huishan Li ◽  
Bin Wang ◽  
...  
Keyword(s):  
Experimental Study ◽  
High Pressure ◽  
Physical Properties ◽  
First Principles ◽  
First Principles Calculations

Theoretical and Experimental Study of the Effect of Tetra-β-phenyl Substitution on the Acid-Base Properties of Porphyrazine

2005 ◽  
Vol 75 (8) ◽  
pp. 1300-1308 ◽  
Author(s):  
P. A. Stuzhin ◽  
Yu. B. Ivanova ◽  
I. S. Migalova ◽  
V. B. Sheinin
Keyword(s):  
Experimental Study ◽  
Acid Base ◽  
Base Properties

Combined First-Principles Calculations and Experimental Study of the Phonon Modes in the Multiferroic Compound GeV4S8

2017 ◽  
Vol 121 (6) ◽  
pp. 3522-3529 ◽  
Author(s):  
Elena Cannuccia ◽  
Vinh Ta Phuoc ◽  
Benjamin Brière ◽  
Laurent Cario ◽  
Etienne Janod ◽  
...  
Keyword(s):  
Experimental Study ◽  
First Principles ◽  
First Principles Calculations ◽  
Phonon Modes

scholarly journals First-Principles Calculations, Experimental Study, and Thermodynamic Modeling of the Al-Co-Cr System

PLoS ONE ◽  
2015 ◽  
Vol 10 (4) ◽  
pp. e0121386 ◽  
Author(s):  
Xuan L. Liu ◽  
Thomas Gheno ◽  
Bonnie B. Lindahl ◽  
Greta Lindwall ◽  
Brian Gleeson ◽  
...  
Keyword(s):  
Experimental Study ◽  
Thermodynamic Modeling ◽  
First Principles ◽  
First Principles Calculations ◽  
Cr System
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