scholarly journals Improved long-range reactive bond-order potential for carbon. II. Molecular simulation of liquid carbon

2005 ◽  
Vol 72 (21) ◽  
Author(s):  
Luca M. Ghiringhelli ◽  
Jan H. Los ◽  
A. Fasolino ◽  
Evert Jan Meijer
Keyword(s):  
Molecular Simulation ◽  
Long Range ◽  
Bond Order ◽  
Liquid Carbon ◽  
Bond Order Potential

scholarly journals Improved long-range reactive bond-order potential for carbon. I. Construction

2005 ◽  
Vol 72 (21) ◽  
Author(s):  
Jan H. Los ◽  
Luca M. Ghiringhelli ◽  
Evert Jan Meijer ◽  
A. Fasolino
Keyword(s):  
Long Range ◽  
Bond Order ◽  
Bond Order Potential

Erratum: Improved long-range reactive bond-order potential for carbon. I. Construction [Phys. Rev. B72, 214102 (2005)]

2006 ◽  
Vol 73 (22) ◽  
Author(s):  
Jan H. Los ◽  
Luca M. Ghiringhelli ◽  
Evert Jan Meijer ◽  
A. Fasolino
Keyword(s):  
Long Range ◽  
Bond Order ◽  
Bond Order Potential

The largest angle generalization of the rotating bond order potential: Three different atom reactions

1998 ◽  
Vol 108 (10) ◽  
pp. 3886-3896 ◽  
Author(s):  
A. Laganà ◽  
G. Ochoa de Aspuru ◽  
E. Garcia
Keyword(s):  
Bond Order ◽  
Bond Order Potential

Modeling of metal–oxide semiconductor: Analytical bond-order potential for cupric oxide

2014 ◽  
Vol 23 (4) ◽  
pp. 047103
Author(s):  
Kun Li ◽  
Wen Yang ◽  
Ji-Lin Wei ◽  
Shi-Wen Du ◽  
Yong-Tang Li
Keyword(s):  
Metal Oxide ◽  
Bond Order ◽  
Cupric Oxide ◽  
Metal Oxide Semiconductor ◽  
Oxide Semiconductor ◽  
Bond Order Potential

scholarly journals Analytical interatomic bond-order potential for simulations of oxygen defects in iron

2019 ◽  
Vol 31 (21) ◽  
pp. 215401
Author(s):  
J Byggmästar ◽  
M Nagel ◽  
K Albe ◽  
K O E Henriksson ◽  
K Nordlund
Keyword(s):  
Bond Order ◽  
Interatomic Bond ◽  
Oxygen Defects ◽  
Bond Order Potential

Concerning a relationship between long-range ring proton – methyl proton coupling constants and mobile bond order

1968 ◽  
Vol 46 (4) ◽  
pp. 654-656 ◽  
Author(s):  
D. J. Blears ◽  
S. S. Danyluk ◽  
T. Schaefer
Keyword(s):  
Linear Relationship ◽  
Long Range ◽  
Bond Order ◽  
Coupling Constants ◽  
Methyl Proton ◽  
Methyl Group ◽  
Potential Barriers ◽  
Proton Coupling ◽  
Induced Changes ◽  
Excitation Parameters

Long-range proton – methyl proton coupling constants in propene, mesitylene, 9-methylphenanthrene, and acenaphthene appear to be linearly related to the square of the mobile bond order between the carbon atoms bonded to the methyl group and the proton. However, substituent-induced changes in the charge on and hybridization state of the carbon atoms, in excitation parameters and in potential barriers to rotation of the methyl group, may also affect the coupling. Such changes must be considered in the application of a possible linear relationship.

scholarly journals An Analytical Bond Order Potential for Mg−H Systems

ChemPhysChem ◽  
2019 ◽  
Vol 20 (10) ◽  
pp. 1404-1411
Author(s):  
Xiaowang Zhou ◽  
Shinyoung Kang ◽  
Tae Wook Heo ◽  
Brandon C. Wood ◽  
Vitalie Stavila ◽  
...  
Keyword(s):  
Bond Order ◽  
Bond Order Potential
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