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.

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.

scholarly journals Electronic structure, low-temperature transport and thermodynamic properties of polymorphic β-As2Te3

RSC Advances ◽  
2016 ◽  
Vol 6 (57) ◽  
pp. 52048-52057 ◽  
Author(s):  
J.-B. Vaney ◽  
J.-C. Crivello ◽  
C. Morin ◽  
G. Delaizir ◽  
J. Carreaud ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Low Temperature ◽  
Thermodynamic Properties ◽  
Transport Properties ◽  
Lattice Distortion ◽  
First Order

The first-order lattice distortion undergone by β-As2Te3 around 200 K results in a cycling effect on its transport properties.

Ab Initio Study of the Electronic Structure, Elastic Properties, Magnetic Feature and Thermodynamic Properties of the Ba2NiMoO6 Material

2018 ◽  
Vol 192 (5-6) ◽  
pp. 265-285 ◽  
Author(s):  
C. E. Deluque Toro ◽  
A. S. Mosquera Polo ◽  
A. V. Gil Rebaza ◽  
D. A. Landínez Téllez ◽  
J. Roa-Rojas
Keyword(s):  
Electronic Structure ◽  
Thermodynamic Properties ◽  
Ab Initio ◽  
Elastic Properties ◽  
Magnetic Feature ◽  
Ab Initio Study

scholarly journals Ab initio and semi-empirical Molecular Dynamics simulations of chemical reactions in isolated molecules and in clusters

2014 ◽  
Vol 16 (21) ◽  
pp. 9760-9775 ◽  
Author(s):  
R. B. Gerber ◽  
D. Shemesh ◽  
M. E. Varner ◽  
J. Kalinowski ◽  
B. Hirshberg
Keyword(s):  
Molecular Dynamics ◽  
Electronic Structure ◽  
Ab Initio ◽  
Molecular Dynamics Simulations ◽  
Chemical Reactions ◽  
Recent Progress ◽  
Electronic Structure Methods ◽  
Dynamics Simulations ◽  
Semi Empirical ◽  
Trajectory Simulations

Recent progress in “on-the-fly” trajectory simulations of molecular reactions, using different electronic structure methods is discussed, with analysis of the insights that such calculations can provide and of the strengths and limitations of the algorithms available.

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