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Entropically Stabilized Local Dipole Formation in Lead Chalcogenides

Science (American Association for the Advancement of Science), 2010-12, Vol.330 (6011), p.1660-1663

2010

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First principles molecular dynamics without self-consistent field optimization

The Journal of chemical physics, 2014-01, Vol.140 (4), p.044117-044117

2014

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Femtosecond bond breaking and charge dynamics in ultracharged amino acids

The Journal of chemical physics, 2019-10, Vol.151 (14)

2019

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Lattice dynamics and chemical bonding in Sb2Te3 from first-principles calculations

The Journal of chemical physics, 2015-05, Vol.142 (17), p.174702-174702

2015

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Dynamical stability of body center cubic iron at the Earth's core conditions

Proceedings of the National Academy of Sciences - PNAS, 2010-06, Vol.107 (22), p.9962-9964

2010

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Extended Lagrangian Born-Oppenheimer molecular dynamics in the limit of vanishing self-consistent field optimization

The Journal of chemical physics, 2013-12, Vol.139 (21), p.214102-214102

2013

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Uquantchem: A versatile and easy to use quantum chemistry computational software

Computer physics communications, 2014-01, Vol.185 (1), p.415-421

Souvatzis, Petros

2014

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Phonon lifetimes from first-principles self-consistent lattice dynamics

Journal of physics. Condensed matter, 2011-11, Vol.23 (44), p.445401-7

Souvatzis, Petros

2011

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Entropy driven stabilization of energetically unstable crystal structures explained from first principles theory

Physical review letters, 2008-03, Vol.100 (9), p.095901-095901, Article 095901

2008

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High-temperature phonon stabilization of γ -uranium from relativistic first-principles theory

Physical review. B, Condensed matter and materials physics, 2012-02, Vol.85 (6), p.060301, Article 060301

2012

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The self-consistent ab initio lattice dynamical method

Computational materials science, 2009, Vol.44 (3), p.888-894

2009

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Interplay between effect of Mo and chemical disorder on the stability of β/βo-TiAl phase

Intermetallics, 2015-06, Vol.61, p.85-90

2015

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Temperature-driven α-to-β phase transformation in Ti, Zr and Hf from first-principles theory combined with lattice dynamics

Europhysics letters, 2011-12, Vol.96 (6), p.66006

2011

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Anomalous thermal expansion in alpha-titanium

Physical review letters, 2007-07, Vol.99 (1), p.015901-015901, Article 015901

2007

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Interplay between effect of Mo and chemical disorder on the stability of beta / beta sub(o)-TiAl phase

Intermetallics, 2015-06, Vol.61, p.85-90

2015

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Lattice dynamics and chemical bonding in Sb{sub 2}Te{sub 3} from first-principles calculations

The Journal of chemical physics, 2015-05, Vol.142 (17)

2015

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Elasticity model for the evaluation of structural parameters in multilayer systems with applications to transition metal and Si-based multilayers

Physical review. B, Condensed matter and materials physics, 2011-09, Vol.84 (12), p.125424, Article 125424

2011

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Density functional study of the electronic structure and lattice dynamics of SrCl2

Journal of physics. Condensed matter, 2010-11, Vol.22 (44), p.445402-445402

2010

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Dynamical stabilization of the body centered cubic phase in lanthanum and thorium by phonon–phonon interaction

Journal of physics. Condensed matter, 2009-04, Vol.21 (17), p.175402-175402

2009

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Elastic properties of Mg(1-x)AlxB2

Journal of physics. Condensed matter, 2004, Vol.16 (29), p.5241

2004

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Ab initio study of interacting lattice vibrations and stabilization of the β phase in Ni-Ti shape-memory alloy

Physical review. B, Condensed matter and materials physics, 2010-03, Vol.81 (9), p.092201, Article 092201

2010

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Ab initio calculations of the phonon spectra and the thermal expansion coefficients of the 4d metals

Physical review. B, Condensed matter and materials physics, 2008-01, Vol.77 (2), p.024110

2008

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Lattice dynamics of cubic AuZn from first principles

Physical review. B, Condensed matter and materials physics, 2014-03, Vol.89 (10), p.104101, Article 104101

2014

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Electronic structure and lattice dynamics of elements and compounds

Souvatzis, Petros

2007

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Elastic properties of Mg (1 x ) Al x B 2 from first principles theory

Journal of physics. Condensed matter, 2004-07, Vol.16 (29), p.5241-5250

2004

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Entropically Stabilized Local Dipole Formation in Lead Chalcogenides

First principles molecular dynamics without self-consistent field optimization

Femtosecond bond breaking and charge dynamics in ultracharged amino acids

Lattice dynamics and chemical bonding in Sb2Te3 from first-principles calculations

Dynamical stability of body center cubic iron at the Earth's core conditions

Extended Lagrangian Born-Oppenheimer molecular dynamics in the limit of vanishing self-consistent field optimization

Uquantchem: A versatile and easy to use quantum chemistry computational software

Phonon lifetimes from first-principles self-consistent lattice dynamics

Entropy driven stabilization of energetically unstable crystal structures explained from first principles theory

High-temperature phonon stabilization of γ -uranium from relativistic first-principles theory

The self-consistent ab initio lattice dynamical method

Interplay between effect of Mo and chemical disorder on the stability of β/βo-TiAl phase

Temperature-driven α-to-β phase transformation in Ti, Zr and Hf from first-principles theory combined with lattice dynamics

Anomalous thermal expansion in alpha-titanium

Interplay between effect of Mo and chemical disorder on the stability of beta / beta sub(o)-TiAl phase

Lattice dynamics and chemical bonding in Sb{sub 2}Te{sub 3} from first-principles calculations

Elasticity model for the evaluation of structural parameters in multilayer systems with applications to transition metal and Si-based multilayers

Density functional study of the electronic structure and lattice dynamics of SrCl2

Dynamical stabilization of the body centered cubic phase in lanthanum and thorium by phonon–phonon interaction

Elastic properties of Mg(1-x)AlxB2

Ab initio study of interacting lattice vibrations and stabilization of the β phase in Ni-Ti shape-memory alloy

Ab initio calculations of the phonon spectra and the thermal expansion coefficients of the 4d metals

Lattice dynamics of cubic AuZn from first principles

Electronic structure and lattice dynamics of elements and compounds

Elastic properties of Mg (1 x ) Al x B 2 from first principles theory

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