Reliability of the ab initio potentials for simple van der Waals systems based on second virial and thermal diffusion coefficients

1994 ◽  
Vol 305 ◽  
pp. 69-78 ◽  
Author(s):  
S. Tolosa ◽  
J.A. Sansón ◽  
F.J.Olivares del Valle
Keyword(s):  
Ab Initio ◽  
Thermal Diffusion ◽  
Diffusion Coefficients ◽  
Van Der Waals ◽  
Ab Initio Potentials

Transport coefficients of isotopic mixtures of noble gases based on ab initio potentials

2021 ◽  
Author(s):  
Felix Sharipov ◽  
Victor Juan Benites
Keyword(s):  
Thermal Conductivity ◽  
Ab Initio ◽  
Thermal Diffusion ◽  
Noble Gases ◽  
Transport Coefficients ◽  
Isotopic Compositions ◽  
Ab Initio Potentials

The transport coefficients such as viscosity, thermal conductivity, diffusion and thermal diffusion of neon, argon, krypton, and xenon taking into consideration their real isotopic compositions are computed for a wide...

Structural, thermodynamic, electronic, and magnetic properties of superconducting FeSe-CsCl type: Ab initio searching technique with van der Waals corrections

2021 ◽  
pp. 124708
Author(s):  
Prayoonsak Pluengphon ◽  
Prutthipong Tsuppayakorn-aek ◽  
Burapat Inceesungvorn ◽  
Udomsilp Pinsook ◽  
Thiti Bovornratanaraks
Keyword(s):  
Magnetic Properties ◽  
Ab Initio ◽  
Van Der Waals ◽  
Electronic And Magnetic Properties ◽  
Cscl Type ◽  
Type Ab

Potential coupling of intramolecular to intermolecular modes: an ab initio study of the amino inversion and van der Waals motions in the aniline–argon complex

2001 ◽  
Vol 269 (1-3) ◽  
pp. 29-36 ◽  
Author(s):  
I López-Tocón ◽  
J.C Otero ◽  
M Becucci ◽  
G Pietraperzia ◽  
E Castellucci ◽  
...  
Keyword(s):  
Ab Initio ◽  
Van Der Waals ◽  
Ab Initio Study
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