A unified understanding of the direct coordination of NO to first-transition-row metal centers in metal–ligand complexes

2017 ◽  
Vol 19 (41) ◽  
pp. 28098-28104 ◽  
Author(s):  
Hyunjoo Lee ◽  
Joongoo Kang
Keyword(s):  
Comparative Study ◽  
First Principles ◽  
Metal Centers ◽  
Chemical Trends ◽  
Binding Mechanisms ◽  
Metal Ligand

Our first-principles comparative study provides insights into understanding the binding mechanisms of NO to metal–ligand complexes and related chemical trends.

scholarly journals A comparative study on the functionality of S- and P-based lubricant additives by combined first principles and experimental analysis

RSC Advances ◽  
2016 ◽  
Vol 6 (53) ◽  
pp. 47753-47760 ◽  
Author(s):  
M. C. Righi ◽  
S. Loehlé ◽  
M. I. De Barros Bouchet ◽  
S. Mambingo-Doumbe ◽  
J. M. Martin
Keyword(s):  
Shear Strength ◽  
Comparative Study ◽  
Surface Chemistry ◽  
Tribological Properties ◽  
Experimental Analysis ◽  
First Principles ◽  
Lubricant Additives ◽  
First Principles Calculations

Sulfur reduces the adhesion and shear strength of iron more effectively than phosphorus. The surface chemistry, well described by first principles calculations, impacts macroscale tribological properties.

COMPARATIVE STUDY OF THE STRUCTURAL AND ELECTRONIC PROPERTIES OF BN(5, 5) AND C(5, 5) NANOTUBES UNDER PRESSURE

2010 ◽  
Vol 24 (24) ◽  
pp. 4851-4859
Author(s):  
KAIHUA HE ◽  
GUANG ZHENG ◽  
GANG CHEN ◽  
QILI CHEN ◽  
MIAO WAN ◽  
...  
Keyword(s):  
High Pressure ◽  
Comparative Study ◽  
Charge Density ◽  
Band Gap ◽  
Electronic Properties ◽  
Cross Section ◽  
First Principles ◽  
First Principles Calculations ◽  
Zinc Blende ◽  
Structural And Electronic Properties

The structural and electronic properties of BN(5, 5) and C(5, 5) nanotubes under pressure are studied by using first principles calculations. In our study range, BN(5, 5) undergoes obvious elliptical distortion, while for C(5, 5) the cross section first becomes an ellipse and then, under further pressure, is flattened. The band gap of BN(5, 5) decreases with increasing pressure, which is inverse to that of zinc blende BN, whereas for C(5, 5) the metallicity is always preserved under high pressure. The population of charge density indicates that intertube bonding is formed under pressure. We also find that BN(5, 5) may collapse, and a new polymer material based on C(5, 5) is formed by applying pressure.

Chromium point defects in hexagonalBaTiO3: A comparative study of first-principles calculations and experiments

2015 ◽  
Vol 91 (15) ◽  
Author(s):  
Sanjeev K. Nayak ◽  
Hans T. Langhammer ◽  
Waheed A. Adeagbo ◽  
Wolfram Hergert ◽  
Thomas Müller ◽  
...  
Keyword(s):  
Comparative Study ◽  
Point Defects ◽  
First Principles ◽  
First Principles Calculations

Comparative study of friction properties for hydrogen- and fluorine-modified diamond surfaces: A first-principles investigation

2013 ◽  
Vol 608 ◽  
pp. 74-79 ◽  
Author(s):  
Jianjun Wang ◽  
Fei Wang ◽  
Jinming Li ◽  
Qiang Sun ◽  
Pengfei Yuan ◽  
...  
Keyword(s):  
Comparative Study ◽  
First Principles ◽  
Diamond Surfaces
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