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

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.

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

Barium titanate ground- and excited-state properties from first-principles calculations

2011 ◽  
Vol 83 (5) ◽  
Author(s):  
S. Sanna ◽  
C. Thierfelder ◽  
S. Wippermann ◽  
T. P. Sinha ◽  
W. G. Schmidt
Keyword(s):  
Excited State ◽  
Barium Titanate ◽  
First Principles ◽  
First Principles Calculations

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

Structural and mechanical properties of Al―Mg―B films: Experimental study and first-principles calculations

2016 ◽  
Vol 599 ◽  
pp. 72-77 ◽  
Author(s):  
V.I. Ivashchenko ◽  
P.L. Scrynskyy ◽  
S.N. Dub ◽  
O.O. Butenko ◽  
A.O. Kozak ◽  
...  
Keyword(s):  
Mechanical Properties ◽  
Experimental Study ◽  
First Principles ◽  
First Principles Calculations

LiNbO3ground- and excited-state properties from first-principles calculations

2008 ◽  
Vol 77 (3) ◽  
Author(s):  
W. G. Schmidt ◽  
M. Albrecht ◽  
S. Wippermann ◽  
S. Blankenburg ◽  
E. Rauls ◽  
...  
Keyword(s):  
Excited State ◽  
First Principles ◽  
First Principles Calculations
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