Atomistic model derived from ab initio calculations tested in Benzene–Benzene interaction potential

2020 ◽  
Vol 537 ◽  
pp. 122679
Author(s):  
Elizane Efigenia de Moraes ◽  
Mariana Zancan Tonel ◽  
Solange Binotto Fagan ◽  
Marcia C. Barbosa
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Interaction Potential ◽  
Atomistic Model

Benzene—O2 interaction potential from ab initio calculations

1993 ◽  
Vol 205 (2-3) ◽  
pp. 331-336 ◽  
Author(s):  
Giovanni Granucci ◽  
Maurizio Persico
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Interaction Potential

Atomistic Model for Ge Condensation under SiGe Oxidation

2015 ◽  
Vol 363 ◽  
pp. 210-216
Author(s):  
Patrick Ganster ◽  
Andrès Saul ◽  
Guy Treglia
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Atomistic Model ◽  
One Dimensional ◽  
Sige Alloy ◽  
Front Advance

Oxidation of a dilute Si(Ge) alloy is modeled using an original protocol based on molecular dynamicssimulation and rules for the oxygen insertions. These rules, deduced from ab-initio calculations,favor the formation of SiO2 against GeO2 oxide which leads to segregation of Ge atoms into the alloyduring the oxidation front advance. Ge condensation is then observed close to the SiO2/Ge interfacedue to the strain induced by oxidation in this region. From the analysis of the simulations process, wepropose a one-dimensional description of Ge condensation which reproduces the evolution of the Geconcentration during oxidation of the SiGe alloy.

Millimetre-wave and infrared spectroscopy of Br13 CN: anharmonic force field of cyanogen bromide from spectroscopic data and ab initio calculations

1997 ◽  
Vol 90 (3) ◽  
pp. 495-497
Author(s):  
CLAUDIO ESPOSTI ◽  
FILIPPO TAMASSIA ◽  
CRISTINA PUZZARINI ◽  
RICCARDO TARRONI ◽  
ZDENEK ZELINGER
Keyword(s):  
Infrared Spectroscopy ◽  
Force Field ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Spectroscopic Data ◽  
Cyanogen Bromide ◽  
Millimetre Wave ◽  
Anharmonic Force
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