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.

Structural, mechanical, electronic and thermal properties of the newly predicted NB2 from ab initio calculations

2017 ◽  
Vol 55 (6) ◽  
pp. 2540-2547
Author(s):  
M.A. Alam ◽  
M. Nuruzzaman ◽  
M.A.H. Shah ◽  
F. Parvin ◽  
M.A.K. Zilani
Keyword(s):  
Thermal Properties ◽  
Ab Initio Calculations ◽  
Ab Initio

scholarly journals Ab initio thermodynamic properties and their uncertainties for crystalline α-methanol

2017 ◽  
Vol 19 (44) ◽  
pp. 29940-29953 ◽  
Author(s):  
Ctirad Červinka ◽  
Gregory J. O. Beran
Keyword(s):  
Electronic Structure ◽  
Low Temperature ◽  
Thermodynamic Properties ◽  
Ab Initio ◽  
Molecular Crystals ◽  
Electronic Structure Methods

To investigate the performance of quasi-harmonic electronic structure methods for modeling molecular crystals at finite temperatures and pressures, thermodynamic properties are calculated for the low-temperature α polymorph of crystalline methanol and their computational uncertainties are analyzed.

scholarly journals Vanadyl Binary Schiff Base Complexes Containing N2O2Coordination Sphere: Synthesis, Ab Initio Calculations and Thermodynamic Properties

2013 ◽  
Vol 57 (1) ◽  
pp. 63-72
Author(s):  
Mozaffar Asadi ◽  
Mohammad Hadi Ghatee ◽  
Susan Torabi ◽  
Khosro Mohammadi ◽  
Fatemeh Moosavi
Keyword(s):  
Schiff Base ◽  
Thermodynamic Properties ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Schiff Base Complexes

Thermodynamic properties and lattice dynamics investigation of LuB2C: experiment and ab initio calculations

2019 ◽  
Vol 21 (44) ◽  
pp. 24684-24694 ◽  
Author(s):  
I. R. Shein ◽  
V. V. Novikov ◽  
S. V. Kuznetsov ◽  
K. V. Ponkratov ◽  
A. V. Matovnikov ◽  
...  
Keyword(s):  
Thermodynamic Properties ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Density Of States ◽  
Lattice Dynamics ◽  
Phonon Dispersion ◽  
Phonon Density ◽  
Phonon Density Of States

The phonon dispersion and phonon density of states of LuB2C (Pbam) show the absence of negative phonon frequencies, i.e. this system is dynamically stable.

Ab initio calculations of elastic constants and thermodynamic properties of γTiAl under high pressures

2010 ◽  
Vol 18 (5) ◽  
pp. 761-766 ◽  
Author(s):  
Hongzhi Fu ◽  
Zhiguo Zhao ◽  
WenFang Liu ◽  
Feng Peng ◽  
Tao Gao ◽  
...  
Keyword(s):  
Thermodynamic Properties ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Elastic Constants ◽  
High Pressures

Thermodynamic properties of cubic boron nitride under high pressure from ab initio calculations

2007 ◽  
Vol 141 (10) ◽  
pp. 577-581 ◽  
Author(s):  
Yun-Dong Guo ◽  
Xiao-Shu Song ◽  
Xi-Bo Li ◽  
Xiang-Dong Yang
Keyword(s):  
High Pressure ◽  
Boron Nitride ◽  
Thermodynamic Properties ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Cubic Boron Nitride
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