Ab Initio Theoretical Study of Temperature and Density Dependence of Molecular and Thermodynamic Properties of Water in the Entire Fluid Region:  Autoionization Processes

2006 ◽  
Vol 110 (16) ◽  
pp. 8451-8458 ◽  
Author(s):  
Norio Yoshida ◽  
Ryosuke Ishizuka ◽  
Hirofumi Sato ◽  
Fumio Hirata
Keyword(s):  
Thermodynamic Properties ◽  
Ab Initio ◽  
Density Dependence ◽  
Theoretical Study

scholarly journals Theoretical study of structural stability, elastic, electronic and thermodynamic properties of Sc x Ga 1−x P compounds by ab initio calculations

2016 ◽  
Vol 8 ◽  
pp. 14-21 ◽  
Author(s):  
William Celin-Mancera ◽  
William López-Pérez ◽  
Álvaro González-García ◽  
Luz Ramírez-Montes ◽  
Rafael González-Hernández
Keyword(s):  
Thermodynamic Properties ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Structural Stability ◽  
Theoretical Study

Ab-initio investigation of structural, electronic, magnetic and thermodynamic properties of ErX (X = N, P, As and Sb) compounds

2021 ◽  
Vol 27 ◽  
pp. e00540
Author(s):  
Muhammad Nasir Rasul ◽  
Memoona Mehmood ◽  
Altaf Hussain ◽  
Alina Manzoor ◽  
Muhammad Azhar Khan ◽  
...  
Keyword(s):  
Thermodynamic Properties ◽  
Ab Initio

Ab-initio study of the structural, electronic, elastic and thermodynamic properties of Sc3XB (X=Sn, Al, Hf)

2021 ◽  
pp. 114305
Author(s):  
A. Benamer ◽  
Y. Medkour ◽  
S.Sâad Essaoud ◽  
S. Chaddadi ◽  
A. Roumili
Keyword(s):  
Thermodynamic Properties ◽  
Ab Initio ◽  
Ab Initio Study

Thermal properties of molecular crystals through dispersion-corrected quasi-harmonic ab initio calculations: the case of urea

2016 ◽  
Vol 52 (9) ◽  
pp. 1820-1823 ◽  
Author(s):  
Alessandro Erba ◽  
Jefferson Maul ◽  
Bartolomeo Civalleri
Keyword(s):  
Thermal Properties ◽  
Thermodynamic Properties ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Molecular Crystals ◽  
Theoretical Framework

A multifaceted ab initio theoretical framework is presented for computing the thermal (structural, elastic, thermodynamic) properties of molecular crystals.

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