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Screening based approach and dehydrogenation kinetics for MgH2: Guide to find suitable dopant using first-principles approach

Scientific reports, 2017-11, Vol.7 (1), p.1-11, Article 15550

2017

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Resonant energy transfer in a van der Waals stacked MoS2 – functionalized graphene quantum dot composite with ab initio validation

Nanoscale, 2018-09, Vol.10 (35), p.16822-16829

2018

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Magnetic, elastic and optical properties of zinc peroxide (ZnO2): First principles study

Journal of alloys and compounds, 2015-01, Vol.620, p.156-163

2015

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Effect of multiple defects and substituted impurities on the band structure of graphene: a DFT study

Journal of materials science. Materials in electronics, 2016-12, Vol.27 (12), p.12669-12679

2016

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Doped h-BN monolayer as efficient noble metal-free catalysts for CO oxidation: the role of dopant and water in activity and catalytic de-poisoning

Journal of materials chemistry. A, Materials for energy and sustainability, 2014, Vol.2 (32), p.12812-12820

2014

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Theoretical insights into the minority carrier lifetime of doped Si—A computational study

Journal of applied physics, 2018-04, Vol.123 (16)

2018

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Antiferro-ferromagnetic transition in ultrathin Ni(OH)2 layer grown on graphene surface and observation of interlayer exchange coupling in Ni(OH)2/graphene/Ni(OH)2 nanostructures

Applied physics letters, 2017-01, Vol.110 (3)

2017

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Activation of CO and CO2 on homonuclear boron bonds of fullerene-like BN cages: first principles study

Scientific reports, 2015-12, Vol.5 (1), p.17460-17460, Article 17460

2015

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Ag nanoparticle decorated molybdenum oxide structures: growth, characterization, DFT studies and their application to enhanced field emission

Nanotechnology, 2017-10, Vol.28 (41), p.415602-415602

2017

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Homonuclear B2/B3 doped carbon allotropes as a universal gas sensor: Possibility of CO oxidation and CO2 hydrogenation

Carbon (New York), 2019-03, Vol.143, p.38-50

2019

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Si doped T6 carbon structure as an anode material for Li-ion batteries: An ab initio study

Scientific reports, 2016-11, Vol.6 (1), p.37822-37822, Article 37822

2016

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Resonant energy transfer in a van der Waals stacked MoS 2 - functionalized graphene quantum dot composite with ab initio validation

Nanoscale, 2018-09, Vol.10 (35), p.16822-16829

2018

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Effect of surface doping on the band structure of graphene: a DFT study

Journal of materials science. Materials in electronics, 2016-03, Vol.27 (3), p.2728-2740

2016

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B2H6 splitting on catalytic surfaces and role of BH3 towards hydrogen spillover

Journal of power sources, 2020-03, Vol.455 (C)

2020

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B2H6 splitting on catalytic surfaces and role of BH3 towards hydrogen spillover

Journal of power sources, 2020-04, Vol.455 (C), p.227973, Article 227973

2020

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First principles guide to tune h-BN nanostructures as superior light-element-based hydrogen storage materials: role of the bond exchange spillover mechanism

Journal of materials chemistry. A, Materials for energy and sustainability, 2015-01, Vol.3 (1), p.304-313

2015

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Charge transfer induced ferromagnetism and anomalous temperature increment of coercivity in ultrathin α-Fe2O3 decorated graphene 2D nanostructures

Journal of applied physics, 2019-06, Vol.125 (23)

2019

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Role of oxygen functionality on the band structure evolution and conductance of reduced graphene oxide

Chemical physics letters, 2017-06, Vol.677, p.80-86

2017

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Spillover of hydrogen on SiC-ML surface: Doping effect and bond exchange mechanism

International journal of hydrogen energy, 2016-02, Vol.41 (6), p.3928-3939

2016

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First principles guide to tune h-BN nanostructures as superior light-element-based hydrogen storage materials: role of the bond exchange spillover mechanismElectronic supplementary information (ESI) available: H2 molecule interaction with additional doped surfaces, and also the case of a higher doping percentage has been considered. Explanation of the possibility of a bond exchange mechanism using ammonia (NH3) and silane (SiH4) molecules as an external mediator. See DOI: 10.1039/c4ta04706k

2014-12

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Resonant energy transfer in a van der Waals stacked MoS2 - functionalized graphene quantum dot composite with ab initio validationElectronic supplementary information (ESI) available: Details regarding the synthesis, characterization and computational methods. Additional ab initio results of the band structure and work function attributes of the individual MoS2 sheets from mono to trilayer are shown. Furthermore, additional characterization, such as the AFM results of the exfoliated MoS2 sample

2018-09

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Screening based approach and dehydrogenation kinetics for MgH 2 : Guide to find suitable dopant using first-principles approach

Scientific reports, 2017-11, Vol.7 (1), p.15550

2017

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Hydrogen spillover on DV (555-777) graphene – vanadium cluster system: First principles study

AIP Conference Proceedings, 2015, Vol.1665 (1)

2015

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Enhancing the Closed Loop Performance of Semi-active Suspension System with I-PD Controller

IOP conference series. Materials Science and Engineering, 2019-10, Vol.561 (1), p.12085

2019

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I-open sets in generalized intuitionistic topological spaces

AIP Conference Proceedings, 2024, Vol.2850 (1)

2024

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Screening based approach and dehydrogenation kinetics for MgH2: Guide to find suitable dopant using first-principles approach

Resonant energy transfer in a van der Waals stacked MoS2 – functionalized graphene quantum dot composite with ab initio validation

Magnetic, elastic and optical properties of zinc peroxide (ZnO2): First principles study

Effect of multiple defects and substituted impurities on the band structure of graphene: a DFT study

Doped h-BN monolayer as efficient noble metal-free catalysts for CO oxidation: the role of dopant and water in activity and catalytic de-poisoning

Theoretical insights into the minority carrier lifetime of doped Si—A computational study

Antiferro-ferromagnetic transition in ultrathin Ni(OH)2 layer grown on graphene surface and observation of interlayer exchange coupling in Ni(OH)2/graphene/Ni(OH)2 nanostructures

Activation of CO and CO2 on homonuclear boron bonds of fullerene-like BN cages: first principles study

Ag nanoparticle decorated molybdenum oxide structures: growth, characterization, DFT studies and their application to enhanced field emission

Homonuclear B2/B3 doped carbon allotropes as a universal gas sensor: Possibility of CO oxidation and CO2 hydrogenation

Si doped T6 carbon structure as an anode material for Li-ion batteries: An ab initio study

Resonant energy transfer in a van der Waals stacked MoS 2 - functionalized graphene quantum dot composite with ab initio validation

Effect of surface doping on the band structure of graphene: a DFT study

B2H6 splitting on catalytic surfaces and role of BH3 towards hydrogen spillover

B2H6 splitting on catalytic surfaces and role of BH3 towards hydrogen spillover

First principles guide to tune h-BN nanostructures as superior light-element-based hydrogen storage materials: role of the bond exchange spillover mechanism

Charge transfer induced ferromagnetism and anomalous temperature increment of coercivity in ultrathin α-Fe2O3 decorated graphene 2D nanostructures

Role of oxygen functionality on the band structure evolution and conductance of reduced graphene oxide

Spillover of hydrogen on SiC-ML surface: Doping effect and bond exchange mechanism

Screening based approach and dehydrogenation kinetics for MgH 2 : Guide to find suitable dopant using first-principles approach

Hydrogen spillover on DV (555-777) graphene – vanadium cluster system: First principles study

Enhancing the Closed Loop Performance of Semi-active Suspension System with I-PD Controller

I-open sets in generalized intuitionistic topological spaces

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