scholarly journals The CRYSTAL code, 1976–2020 and beyond, a long story

2020 ◽  
Vol 152 (20) ◽  
pp. 204111 ◽  
Author(s):  
Roberto Dovesi ◽  
Fabien Pascale ◽  
Bartolomeo Civalleri ◽  
Klaus Doll ◽  
Nicholas M. Harrison ◽  
...  
Keyword(s):  
Crystal Code

N2 positively charged defects in diamond. A quantum mechanical investigation of the structural, electronic, EPR and vibrational properties

2020 ◽  
Vol 8 (15) ◽  
pp. 5239-5247 ◽  
Author(s):  
Giulio Di Palma ◽  
Francesco Silvio Gentile ◽  
Valentina Lacivita ◽  
William C. Mackrodt ◽  
Mauro Causà ◽  
...  
Keyword(s):  
Ab Initio ◽  
Quantum Mechanical ◽  
Vibrational Properties ◽  
Quantum Mechanical Calculations ◽  
Mechanical Investigation ◽  
Crystal Code ◽  
Charged Defects ◽  
Positively Charged ◽  
Vibrational Characterization

Structural, EPR and vibrational characterization of the N2, N+2 and N++2 defects in diamond from ab initio quantum-mechanical calculations with the CRYSTAL code.

The Vibrational Spectrum of α-AlOOH Diaspore:  An Ab Initio Study with the CRYSTAL Code

2007 ◽  
Vol 111 (31) ◽  
pp. 9337-9346 ◽  
Author(s):  
R. Demichelis ◽  
Y. Noel ◽  
B. Civalleri ◽  
C. Roetti ◽  
M. Ferrero ◽  
...  
Keyword(s):  
Vibrational Spectrum ◽  
Ab Initio ◽  
Ab Initio Study ◽  
Crystal Code

Carbon monoxide adsorption on alkali and proton-exchanged chabazite: anab-initioperiodic study using the CRYSTAL code

2005 ◽  
Vol 103 (18) ◽  
pp. 2559-2571 ◽  
Author(s):  
P. Ugliengo * ◽  
C. Busco ◽  
B. Civalleri ◽  
C. M. Zicovich-Wilson
Keyword(s):  
Carbon Monoxide ◽  
Carbon Monoxide Adsorption ◽  
Crystal Code

scholarly journals Thermodynamic Database for Hydrogen Storage Materials

2010 ◽  
Vol 72 ◽  
pp. 213-218 ◽  
Author(s):  
Marcello Baricco ◽  
Mauro Palumbo ◽  
Eugenio Pinatel ◽  
Marta Corno ◽  
Piero Ugliengo
Keyword(s):  
Thermodynamic Properties ◽  
Hydrogen Storage ◽  
Thermodynamic Stability ◽  
Thermodynamic Database ◽  
Calphad Approach ◽  
Complex Hydrides ◽  
Crystal Code ◽  
Hydrogen Substitution ◽  
Synthesis Reactions ◽  
Energy Of Formation

In order to be used for applications, the thermodynamic stability of a candidate hydrogen storage material should be suitable for hydrogen sorption at room conditions. By mixing different hydrides, it is possible to promote the hydrogenation/dehydrogenation processes. On the other hand, small changes in composition allow a tailoring of thermodynamic stability of hydrides. Knowledge of thermodynamic stability of hydrides is thus fundamental to study the hydrogenation/dehydrogenation processes and useful to rationalize synthesis reactions and to suggest possible alternative reaction routes. The purpose of this work is to develop a consistent thermodynamic database for hydrogen storage systems by the CALPHAD approach. Experimental data have been collected from the literature. When experimental measurements were scarce or completely lacking, estimations of the energy of formation of hydrides have been obtained by ab initio calculations performed with the CRYSTAL code. Several systems of interest for hydrogen storage have been investigated, including metallic hydrides (M-H) and complex hydrides. The effect on thermodynamic properties of fluorine-to-hydrogen substitution in some simple hydrides is also considered. Calculated and experimental thermodynamic properties of various hydrides have been compared and a satisfactory agreement has been achieved.

Ab initio modeling of layered materials with the CRYSTAL code: an overview

2009 ◽  
Vol 224 (5-6) ◽  
Author(s):  
Bartolomeo Civalleri ◽  
Piero Ugliengo ◽  
Claudio M. Zicovich-Wilson ◽  
Roberto Dovesi
Keyword(s):  
Ab Initio ◽  
Layered Materials ◽  
Ab Initio Modeling ◽  
Crystal Code

Vibration Frequencies of Ca3Fe2Si3O12Andradite:  An ab Initio Study with the CRYSTAL Code

2005 ◽  
Vol 109 (39) ◽  
pp. 18522-18527 ◽  
Author(s):  
F. Pascale ◽  
M. Catti ◽  
A. Damin ◽  
R. Orlando ◽  
V. R. Saunders ◽  
...  
Keyword(s):  
Ab Initio ◽  
Vibration Frequencies ◽  
Ab Initio Study ◽  
Crystal Code

Hartree–Fock geometry optimisation of periodic systems with the Crystal code

2001 ◽  
Vol 348 (1-2) ◽  
pp. 131-138 ◽  
Author(s):  
B. Civalleri ◽  
Ph. D'Arco ◽  
R. Orlando ◽  
V.R. Saunders ◽  
R. Dovesi
Keyword(s):  
Periodic Systems ◽  
Hartree Fock ◽  
Geometry Optimisation ◽  
Crystal Code
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