Modeling Coronene Nanostructures: Analytical Potential, Stable Configurations and Ab Initio Energies

2017 ◽  
Vol 121 (26) ◽  
pp. 14330-14338 ◽  
Author(s):  
M. Bartolomei ◽  
F. Pirani ◽  
J. M. C. Marques
Keyword(s):  
Ab Initio ◽  
Analytical Potential

scholarly journals Rate constant calculations of the GeH4 + OH/OD → GeH3 + H2O/HOD reactions using an ab initio based full-dimensional potential energy surface

2016 ◽  
Vol 18 (25) ◽  
pp. 16941-16949 ◽  
Author(s):  
J. Espinosa-Garcia ◽  
C. Rangel ◽  
J. C. Corchado
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Saddle Point ◽  
Ab Initio ◽  
Rate Constant ◽  
Energy Surface ◽  
Entry And Exit ◽  
Analytical Potential

2D representation of the analytical potential energy surface. The saddle point and the complexes in the entry and exit channels are included.

Calculation of Thermodynamical, Transport and Structural Properties of Neon in Liquid and Supercritical Phases by Molecular Dynamics Simulations Using an Accurate ab initio Pair Potential

2003 ◽  
Vol 68 (3) ◽  
pp. 627-643 ◽  
Author(s):  
Muthusamy Venkatraj ◽  
Markus G. Müller ◽  
Hanspeter Huber ◽  
Robert J. Gdanitz
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Structural Properties ◽  
Pair Potential ◽  
Virial Coefficients ◽  
Energy Curve ◽  
Second Virial Coefficients ◽  
Analytical Potential ◽  
Supercritical Phase ◽  
Dynamics Simulations

An analytical potential energy curve (NE3) is constructed from points obtained by accurate ab initio calculations. The quality of the pair potential is established by a comparison of calculated and experimental second virial coefficients as a function of temperature. Molecular dynamics equilibrium simulations are performed with the NE3 potential for pressures between 20 and 1000 MPa and temperatures between 100 and 600 K in the supercritical phase and for one point in the liquid phase of neon. The properties are compared with those obtained from experiment. It is found that the accurate pair potential has a large effect on pressure, energies and enthalpies and a significant influence on other thermodynamic properties but little influence on transport and structural properties. In the supercritical phase the deviation between the calculated quantum-corrected and experimental pressure values is always less than 2%.

Analytical potential from ab initio calculations for the Fe+-H2O and Feo-H2O systems

1988 ◽  
Vol 33 (2) ◽  
pp. 77-85 ◽  
Author(s):  
A. González-Lafont ◽  
J. M. Lluch ◽  
A. Oliva ◽  
J. Bertrán
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Analytical Potential

Modeling of clusters I. Ab initio and analytical potential energy surfaces for the ground state and two lowest excited states of

2007 ◽  
Vol 342 (1-3) ◽  
pp. 64-70 ◽  
Author(s):  
Ivana Paidarová ◽  
Rudolf Polák ◽  
Barbora Paulíková ◽  
František Karlický ◽  
Karel Oleksy ◽  
...  
Keyword(s):  
Potential Energy ◽  
Ab Initio ◽  
Excited States ◽  
Ground State ◽  
Potential Energy Surfaces ◽  
Analytical Potential ◽  
Energy Surfaces
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