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First-Principles Study of Structural Stability and Tensile Strengths of Light-Element-Doped ZrTi

Physics of the solid state, 2024-05, Vol.66 (5), p.129-138

2024

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Two possible mechanisms of water-assisted proton transfer in the stack of adenine-thymine: Displacement polarization and oriented polarization

AIP advances, 2019-01, Vol.9 (1), p.015015-015015-5

2019

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Electronic structure and elastic constants of TiCxN1-x, ZrxNb1-xC and HfCxN1-x alloys: A first-principles study

Physica. B, Condensed matter, 2011-10, Vol.406 (19), p.3631-3635

2011

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First-principles study of the structural and elastic properties of Cr2AlX (X=N, C) compounds

Journal of solid state chemistry, 2012-07, Vol.191, p.147-152

2012

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Enhancement of red emission assigned to inversion defects in ZnAl2O4:Cr3+ hollow spheres

Frontiers of materials science, 2020-03, Vol.14 (1), p.73-80

2020

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First-principles study of optical properties of SrZrO3 in cubic phase

Solid state communications, 2008-12, Vol.148 (9-10), p.472-475

2008

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Newly found phase transition and mechanical stability of AuAl2: A first-principles study

Journal of alloys and compounds, 2013-10, Vol.574, p.486-489

2013

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Structural and electronic properties of ZnO under high pressure

Journal of alloys and compounds, 2009-05, Vol.476 (1), p.306-310

2009

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First-principles study of structural stability, electronic and elastic properties of ZrC compounds

Physica. B, Condensed matter, 2011-07, Vol.406 (14), p.2750-2754

2011

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First-principles study on electronic structure and elastic properties of hexagonal Zr2Sc

Physica. B, Condensed matter, 2010-10, Vol.405 (20), p.4294-4298

2010

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First-principles study of structure and properties of ω-Ti2Zr

Computational materials science, 2013-06, Vol.74, p.129-137

2013

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Phase stability, electronic and elastic properties of ScN

Physica. B, Condensed matter, 2010-06, Vol.405 (11), p.2599-2603

2010

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Pressure-induced phase transition of AgClO4: A first-principles study

Solid state communications, 2013-07, Vol.165, p.1-5

2013

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First principles studies of phase stability, electronic and elastic properties in BBi compound

Computational materials science, 2010-02, Vol.47 (4), p.968-972

2010

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Proton transfer in Quantum well and Potential barrier models of adenine-thymine and deazaadenine-thymine radical cation: A QM/MM dynamics study

Chemical physics letters, 2023-09, Vol.826, p.140663, Article 140663

2023

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First-principles study of high-pressure phase transformations in LaBi

Solid state communications, 2009-07, Vol.149 (25), p.996-999

2009

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Theoretical Prediction of Crystal Structure of Mo 2 Ga 2 B and Its Evolution to Layered Boride Mo 2 B

physica status solidi (b), 2024-11

2024

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Higher order tight binding Su–Schrieffer–Heeger method and its applications in DNA charge transport

Physica. B, Condensed matter, 2010-10, Vol.405 (20), p.4382-4385

2010

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Effect of high hydrostatic pressure on structural stability of Ti3GeC2: A first-principles investigation

Journal of solid state chemistry, 2011-04, Vol.184 (4), p.786-789

2011

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First-principles study on the boron antimony compound

Physica Status Solidi (b), 2009-01, Vol.246 (1), p.119-123

2009

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Pressure-induced phase transition and metallization of solid ZnSe

Journal of alloys and compounds, 2009-03, Vol.472 (1), p.294-298

2009

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Structural phase transitions in MgH2 under high pressure

Solid state communications, 2008-12, Vol.148 (9-10), p.403-405

2008

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First-principles studies of the electronic and elastic properties of Ti2GeC

Solid state communications, 2011-03, Vol.151 (6), p.491-494

2011

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First-principles study of electronic structure, chemical bonding, and optical properties of cubic SrHfO3

The Journal of physics and chemistry of solids, 2009-02, Vol.70 (2), p.412-416

2009

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First principle calculations of electronic, band structural, and optical properties of BixSr1-xTiO3 perovskite

The Journal of physics and chemistry of solids, 2019-04, Vol.127, p.107-114

2019

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First-Principles Study of Structural Stability and Tensile Strengths of Light-Element-Doped ZrTi

Two possible mechanisms of water-assisted proton transfer in the stack of adenine-thymine: Displacement polarization and oriented polarization

Electronic structure and elastic constants of TiCxN1-x, ZrxNb1-xC and HfCxN1-x alloys: A first-principles study

First-principles study of the structural and elastic properties of Cr2AlX (X=N, C) compounds

Enhancement of red emission assigned to inversion defects in ZnAl2O4:Cr3+ hollow spheres

First-principles study of optical properties of SrZrO3 in cubic phase

Newly found phase transition and mechanical stability of AuAl2: A first-principles study

Structural and electronic properties of ZnO under high pressure

First-principles study of structural stability, electronic and elastic properties of ZrC compounds

First-principles study on electronic structure and elastic properties of hexagonal Zr2Sc

First-principles study of structure and properties of ω-Ti2Zr

Phase stability, electronic and elastic properties of ScN

Pressure-induced phase transition of AgClO4: A first-principles study

First principles studies of phase stability, electronic and elastic properties in BBi compound

Proton transfer in Quantum well and Potential barrier models of adenine-thymine and deazaadenine-thymine radical cation: A QM/MM dynamics study

First-principles study of high-pressure phase transformations in LaBi

Theoretical Prediction of Crystal Structure of Mo 2 Ga 2 B and Its Evolution to Layered Boride Mo 2 B

Higher order tight binding Su–Schrieffer–Heeger method and its applications in DNA charge transport

Effect of high hydrostatic pressure on structural stability of Ti3GeC2: A first-principles investigation

First-principles study on the boron antimony compound

Pressure-induced phase transition and metallization of solid ZnSe

Structural phase transitions in MgH2 under high pressure

First-principles studies of the electronic and elastic properties of Ti2GeC

First-principles study of electronic structure, chemical bonding, and optical properties of cubic SrHfO3

First principle calculations of electronic, band structural, and optical properties of BixSr1-xTiO3 perovskite

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