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Novel first-principles insights into graphene fluorination

The Journal of chemical physics, 2022-08, Vol.157 (5), p.054706-054706

2022

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Linear and nonlinear optical properties of RbTiOPO4–KTiOPO4 alloys studied from first principles

Journal of applied physics, 2020-09, Vol.128 (12)

2020

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Adsorption behavior of hydrogen sulfide in the channels of Li-ABW zeolite: A study using density functional theory

Journal of molecular graphics & modelling, 2024-07, Vol.130, p.108765-108765, Article 108765

2024

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First-principles insights into f magnetism: A case study on some magnetic pyrochlores

Journal of magnetism and magnetic materials, 2015-11, Vol.393, p.127-131

2015

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Statistical analysis of the performance of a variety of first-principles schemes for accurate prediction of binary semiconductor band gaps

The Journal of chemical physics, 2023-05, Vol.158 (18)

2023

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A neural-network potential through charge equilibration for WS2: From clusters to sheets

The Journal of chemical physics, 2017-12, Vol.147 (23), p.234306-234306

2017

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First-principles study of the structural and electronic properties of III-phosphides

Physica. B, Condensed matter, 2008-05, Vol.403 (10), p.1876-1881

2008

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Ab-initio investigation of Rb substitution in KTP single crystal

Journal of applied physics, 2018-01, Vol.123 (1)

2018

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First-principles calculations of the structural and optoelectronic properties of honeycomb borophene: strain and many-body effects

European physical journal plus, 2024-04, Vol.139 (4), p.351, Article 351

2024

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Preserving the half-metallicity at the heusler alloy Co2MnSi(001) surface : A density functional theory study

Physical review letters, 2005-03, Vol.94 (9), p.096402.1-096402.4

2005

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Prediction of novel two-dimensional Dirac nodal line semimetals in Al2B2 and AlB4 monolayers

Nanoscale, 2022-06, Vol.14 (31), p.11270-11283

2022

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Stable isomers and electronic, vibrational, and optical properties of WS2 nano-clusters: A first-principles study

The Journal of chemical physics, 2016-12, Vol.145 (21), p.214303-214303

2016

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Ab initio analysis of structural and electronic properties and excitonic optical responses of eight Ge-based 2D materials

Journal of applied physics, 2020-06, Vol.127 (21)

2020

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First-principles prediction of half-metallicity at the low index surfaces of rocksalt KS

Surface science, 2013-10, Vol.616, p.71-75

2013

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Ab initio investigation of magnetic ordering in the double perovskite Sr2NiWO6

Physical review. B, 2019-03, Vol.99 (10), p.104411

2019

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First-principles insights into p magnetism in CaC and CaN ionic compounds

Journal of magnetism and magnetic materials, 2013-09, Vol.341, p.56-59

2013

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First-principles study of ring to cage structural crossover in small ZnO Clusters

Journal of physics. Condensed matter, 2012-12, Vol.24 (50), p.505502-7

2012

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Ab initio study of structural and electronic properties of III-arsenide binary compounds

Computational materials science, 2007-05, Vol.39 (3), p.580-586

2007

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Twin boundary energy and characterization of charge redistribution near the twin boundaries of cupperate superconductors

Physica. C, Superconductivity, 2014-12, Vol.507, p.41-46

2014

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First-principles study of H2 adsorption on the pristine and oxidized (8,0) carbon nanotube

International journal of hydrogen energy, 2013-10, Vol.38 (31), p.13680-13686

2013

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Size effects on the structural, electronic, and optical properties of (5,0) finite-length carbon nanotube: An ab-initio electronic structure study

Journal of applied physics, 2016-07, Vol.120 (1)

2016

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First-principles insights into interaction of Au with small Co clusters

Physica. E, Low-dimensional systems & nanostructures, 2014-08, Vol.62, p.64-70

2014

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First-principles insights into interaction of CO, NO, and HCN with Ag8

The Journal of chemical physics, 2014-02, Vol.140 (8), p.084314-084314

2014

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Density functional study of CaN monolayer on Si(001)

Journal of magnetism and magnetic materials, 2016-01, Vol.397, p.260-265

2016

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Calculated structural and electronic interactions of the nano dye molecule Ru(4, 4′ – COOH – 2, 2′ – bpy)2(NCS)2(N3) with a iodide/triiodide redox shuttle

Current Applied Physics, 2017, 17(8), , pp.1029-1037

2017

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Novel first-principles insights into graphene fluorination

Linear and nonlinear optical properties of RbTiOPO4–KTiOPO4 alloys studied from first principles

Adsorption behavior of hydrogen sulfide in the channels of Li-ABW zeolite: A study using density functional theory

First-principles insights into f magnetism: A case study on some magnetic pyrochlores

Statistical analysis of the performance of a variety of first-principles schemes for accurate prediction of binary semiconductor band gaps

A neural-network potential through charge equilibration for WS2: From clusters to sheets

First-principles study of the structural and electronic properties of III-phosphides

Ab-initio investigation of Rb substitution in KTP single crystal

First-principles calculations of the structural and optoelectronic properties of honeycomb borophene: strain and many-body effects

Preserving the half-metallicity at the heusler alloy Co2MnSi(001) surface : A density functional theory study

Prediction of novel two-dimensional Dirac nodal line semimetals in Al2B2 and AlB4 monolayers

Stable isomers and electronic, vibrational, and optical properties of WS2 nano-clusters: A first-principles study

Ab initio analysis of structural and electronic properties and excitonic optical responses of eight Ge-based 2D materials

First-principles prediction of half-metallicity at the low index surfaces of rocksalt KS

Ab initio investigation of magnetic ordering in the double perovskite Sr2NiWO6

First-principles insights into p magnetism in CaC and CaN ionic compounds

First-principles study of ring to cage structural crossover in small ZnO Clusters

Ab initio study of structural and electronic properties of III-arsenide binary compounds

Twin boundary energy and characterization of charge redistribution near the twin boundaries of cupperate superconductors

First-principles study of H2 adsorption on the pristine and oxidized (8,0) carbon nanotube

Size effects on the structural, electronic, and optical properties of (5,0) finite-length carbon nanotube: An ab-initio electronic structure study

First-principles insights into interaction of Au with small Co clusters

First-principles insights into interaction of CO, NO, and HCN with Ag8

Density functional study of CaN monolayer on Si(001)

Calculated structural and electronic interactions of the nano dye molecule Ru(4, 4′ – COOH – 2, 2′ – bpy)2(NCS)2(N3) with a iodide/triiodide redox shuttle

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