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Pseudopotentials for high-throughput DFT calculations

Computational materials science, 2014-01, Vol.81, p.446-452

2014

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The electronic structure and optical response of rutile, anatase and brookite TiO2

Journal of physics. Condensed matter, 2012-05, Vol.24 (19), p.195503-195503

2012

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The Role of Driving Energy and Delocalized States for Charge Separation in Organic Semiconductors

Science (American Association for the Advancement of Science), 2012-03, Vol.335 (6074), p.1340-1344

2012

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Massive Dirac Fermion on the Surface of a Magnetically Doped Topological Insulator

Science (American Association for the Advancement of Science), 2010-08, Vol.329 (5992), p.659-662

2010

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Electronic structure of transition metal dichalcogenides monolayers 1H-MX2 (M = Mo, W; X = S, Se, Te) from ab-initio theory: new direct band gap semiconductors

The European physical journal. B, Condensed matter physics, 2012-06, Vol.85 (6), Article 186

2012

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Tuning Electronic Structure of Bilayer MoS2 by Vertical Electric Field: A First-Principles Investigation

Journal of physical chemistry. C, 2012-10, Vol.116 (40), p.21556-21562

2012

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Topological Phase Transition and Texture Inversion in a Tunable Topological Insulator

Science (American Association for the Advancement of Science), 2011-04, Vol.332 (6029), p.560-564

2011

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Large half-metallic gaps in the quaternary Heusler alloys CoFeCrZ (Z=Al, Si, Ga, Ge): A first-principles study

Journal of alloys and compounds, 2013-02, Vol.551, p.539-543

2013

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First principles study of structural, vibrational and electronic properties of graphene-like MX2 (M=Mo, Nb, W, Ta; X=S, Se, Te) monolayers

Physica. B, Condensed matter, 2011-05, Vol.406 (11), p.2254-2260

2011

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I–II–V and I–III–IV half-Heusler compounds for optoelectronic applications: Comparative ab initio study

Journal of alloys and compounds, 2014-02, Vol.587, p.451-458

2014

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First-principles study of structural and electronic properties of C14-type Laves phase Al2Zr and Al2Hf

Computational materials science, 2014-02, Vol.83, p.27-34

2014

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Vacancy ordering and electronic structure of γ-Fe2O3 (maghemite): a theoretical investigation

Journal of physics. Condensed matter, 2010-06, Vol.22 (25), p.255401-255401

2010

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Stable Magnesium(I) Compounds with Mg-Mg Bonds

Science (American Association for the Advancement of Science), 2007-12, Vol.318 (5857), p.1754-1757

2007

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Electronic structure of transparent oxides with the Tran-Blaha modified Becke-Johnson potential

Journal of physics. Condensed matter, 2012-05, Vol.24 (20), p.205503-205503

2012

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The insulating state of matter: a geometrical theory

The European physical journal. B, Condensed matter physics, 2011-01, Vol.79 (2), p.121-137

Resta, R.

2011

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Extended DFT + U + V method with on-site and inter-site electronic interactions

Journal of physics. Condensed matter, 2010-02, Vol.22 (5), p.055602-055602

2010

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Ab initio design of elastically isotropic TiZrNbMoVx high-entropy alloys

Journal of alloys and compounds, 2014-06, Vol.599, p.19-25

2014

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First-Principles Study of Hydrogen Storage on Li12C60

Journal of the American Chemical Society, 2006-08, Vol.128 (30), p.9741-9745

2006

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Electronic and magnetic properties of Ti2O3, Cr2O3, and Fe2O3 calculated by the screened exchange hybrid density functional

Journal of physics. Condensed matter, 2012-08, Vol.24 (32)

2012

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First principle study of the structural and optoelectronic properties of cubic perovskites CsPbM3 (M=Cl, Br, I)

Physica. B, Condensed matter, 2011-09, Vol.406 (17), p.3222-3229

2011

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Rare-earth mononitrides

Progress in materials science, 2013-10, Vol.58 (8), p.1316-1360

2013

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Structure, energetics, and electronic states of III-V compound polytypes

Journal of physics. Condensed matter, 2013-07, Vol.25 (27), p.273201-273201

2013

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Magnetic anisotropy, exchange and damping in cobalt-based full-Heusler compounds: an experimental review

Journal of physics. D, Applied physics, 2010-05, Vol.43 (19), p.193001

2010

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Electronic structure investigation of MoS2 and MoSe2 using angle-resolved photoemission spectroscopy and ab initio band structure studies

Journal of physics. Condensed matter, 2012-11, Vol.24 (47), p.475504-475504

2012

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First-principles thermodynamics from phonon and Debye model: Application to Ni and Ni3Al

Computational materials science, 2010-02, Vol.47 (4), p.1040-1048

2010

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Pseudopotentials for high-throughput DFT calculations

The electronic structure and optical response of rutile, anatase and brookite TiO2

The Role of Driving Energy and Delocalized States for Charge Separation in Organic Semiconductors

Massive Dirac Fermion on the Surface of a Magnetically Doped Topological Insulator

Electronic structure of transition metal dichalcogenides monolayers 1H-MX2 (M = Mo, W; X = S, Se, Te) from ab-initio theory: new direct band gap semiconductors

Tuning Electronic Structure of Bilayer MoS2 by Vertical Electric Field: A First-Principles Investigation

Topological Phase Transition and Texture Inversion in a Tunable Topological Insulator

Large half-metallic gaps in the quaternary Heusler alloys CoFeCrZ (Z=Al, Si, Ga, Ge): A first-principles study

First principles study of structural, vibrational and electronic properties of graphene-like MX2 (M=Mo, Nb, W, Ta; X=S, Se, Te) monolayers

I–II–V and I–III–IV half-Heusler compounds for optoelectronic applications: Comparative ab initio study

First-principles study of structural and electronic properties of C14-type Laves phase Al2Zr and Al2Hf

Vacancy ordering and electronic structure of γ-Fe2O3 (maghemite): a theoretical investigation

Stable Magnesium(I) Compounds with Mg-Mg Bonds

Electronic structure of transparent oxides with the Tran-Blaha modified Becke-Johnson potential

The insulating state of matter: a geometrical theory

Extended DFT + U + V method with on-site and inter-site electronic interactions

Ab initio design of elastically isotropic TiZrNbMoVx high-entropy alloys

First-Principles Study of Hydrogen Storage on Li12C60

Electronic and magnetic properties of Ti2O3, Cr2O3, and Fe2O3 calculated by the screened exchange hybrid density functional

First principle study of the structural and optoelectronic properties of cubic perovskites CsPbM3 (M=Cl, Br, I)

Rare-earth mononitrides

Structure, energetics, and electronic states of III-V compound polytypes

Magnetic anisotropy, exchange and damping in cobalt-based full-Heusler compounds: an experimental review

Electronic structure investigation of MoS2 and MoSe2 using angle-resolved photoemission spectroscopy and ab initio band structure studies

First-principles thermodynamics from phonon and Debye model: Application to Ni and Ni3Al

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