High-Accuracy Extrapolated Ab Initio Thermochemistry of Vinyl Chloride

2007 ◽  
Vol 111 (51) ◽  
pp. 13623-13628 ◽  
Author(s):  
Michael E. Harding ◽  
Jürgen Gauss ◽  
Klaus Pflüger ◽  
Hans-Joachim Werner
Keyword(s):  
Ab Initio ◽  
Vinyl Chloride ◽  
High Accuracy

scholarly journals High-Accuracy Extrapolated Ab Initio Thermochemistry of Vinyl Chloride

2008 ◽  
Vol 112 (22) ◽  
pp. 5024-5024 ◽  
Author(s):  
Michael E. Harding ◽  
Jürgen Gauss ◽  
Klaus Pflüger ◽  
Hans-Joachim Werner
Keyword(s):  
Ab Initio ◽  
Vinyl Chloride ◽  
High Accuracy

scholarly journals The Degree of Oxidation of Graphene Oxide

Nanomaterials ◽  
2021 ◽  
Vol 11 (3) ◽  
pp. 560
Author(s):  
Alexandra Carvalho ◽  
Mariana C. F. Costa ◽  
Valeria S. Marangoni ◽  
Pei Rou Ng ◽  
Thi Le Hang Nguyen ◽  
...  
Keyword(s):  
Graphene Oxide ◽  
Ab Initio ◽  
State Of The Art ◽  
High Accuracy ◽  
Precise Determination ◽  
Photoemission Spectroscopy ◽  
Pristine Graphene ◽  
X Ray ◽  
Degree Of Oxidation

We show that the degree of oxidation of graphene oxide (GO) can be obtained by using a combination of state-of-the-art ab initio computational modeling and X-ray photoemission spectroscopy (XPS). We show that the shift of the XPS C1s peak relative to pristine graphene, ΔEC1s, can be described with high accuracy by ΔEC1s=A(cO−cl)2+E0, where c0 is the oxygen concentration, A=52.3 eV, cl=0.122, and E0=1.22 eV. Our results demonstrate a precise determination of the oxygen content of GO samples.

High Accuracy ab Initio Calculations on Reactions of OH with 1-Alkenes. The Case of Propene

2009 ◽  
Vol 5 (9) ◽  
pp. 2313-2321 ◽  
Author(s):  
Róbert Izsák ◽  
Milán Szőri ◽  
Peter J. Knowles ◽  
Béla Viskolcz
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
High Accuracy

High-accuracy extrapolated ab initio thermochemistry of the NCN radical

2018 ◽  
Vol 706 ◽  
pp. 613-616 ◽  
Author(s):  
Michael E. Harding ◽  
Matthias Olzmann
Keyword(s):  
Ab Initio ◽  
High Accuracy

scholarly journals High-Accuracy ab Initio Rotation-Vibration Transitions for Water

Science ◽  
2003 ◽  
Vol 299 (5606) ◽  
pp. 539-542 ◽  
Author(s):  
O. L. Polyansky
Keyword(s):  
Ab Initio ◽  
High Accuracy

scholarly journals High accuracy ab initio studies of Li6+, Li6−, and three isomers of Li6

2005 ◽  
Vol 122 (6) ◽  
pp. 064315 ◽  
Author(s):  
Berhane Temelso ◽  
C. David Sherrill
Keyword(s):  
Ab Initio ◽  
High Accuracy

Microwave and high resolution infrared spectra of vinyl chloride, ab initio anharmonic force field and equilibrium structure

2005 ◽  
Vol 232 (2) ◽  
pp. 174-185 ◽  
Author(s):  
J. Demaison ◽  
H. Møllendal ◽  
A. Perrin ◽  
J. Orphal ◽  
F. Kwabia Tchana ◽  
...  
Keyword(s):  
High Resolution ◽  
Force Field ◽  
Ab Initio ◽  
Vinyl Chloride ◽  
Infrared Spectra ◽  
Equilibrium Structure ◽  
Anharmonic Force
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