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news

QuantumESPRESSO v.7.1

16 June 2022
By AccQuant
/ 0 comments

The 7.1 version of Quantum ESPRESSO is available for download.

The complete release notes can be found inside the Doc directory of the new release.

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news

Solvent effect on the 195Pt NMR properties in pyridonate-bridged PtIII dinuclear complex derivatives investigated by ab initio molecular dynamics and localized orbital analysis

12 May 2021
By AccQuant
/ 0 comments

Patrick R. Batista,  Lucas C. Ducati and  Jochen Autschbach

An ab initio molecular dynamics investigation of the solvent effect (water) on the...

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news

Ab-initio investigations on dynamical and lattice thermal behaviours of ThC

16 April 2021
By AccQuant
/ 0 comments

M.H. Sahafi, M. Mahdavi

In this study, the vibrational and lattice thermal behaviours of ThC are investigated through the density functional theory. Thermal characteristics...

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news

Ab initio investigations on lattice dynamics and thermal characteristics of ThO2 using Debye–Einstein model

15 April 2021
By AccQuant
/ 0 comments

M.H. Sahafi, M. Mahdavi

In this study, the lattice dynamics and thermal characteristics of thorium dioxide are calculated using the first-principle calculations based on...

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First principles study on phonon dispersion, mechanical and thermodynamic properties of ThP

6 December 2020
By AccQuant
/ 0 comments

M.H. Sahafi, M. Mahdavi

In the present study, the density functional theory and the ab initio method in projector augmented...

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Quantum ESPRESSO

What I cannot compute, I do not understand
(adapted from Richard P. Feynman)

info@quantum-espresso.org