Rajeev Ahuja
Professor at Department of Physics and Astronomy; Materials Theory
- Telephone:
- +46 18 471 36 26
- Mobile phone:
- +46 70 425 09 35
- E-mail:
- rajeev.ahuja@physics.uu.se
- Visiting address:
- Ångströmlaboratoriet, Lägerhyddsvägen 1
- Postal address:
- Box 516
751 20 UPPSALA
Professor at Department of Physics and Astronomy; Materials Theory; Materialteori
- Telephone:
- +46 18 471 36 26
- Mobile phone:
- +46 70 425 09 35
- E-mail:
- rajeev.ahuja@physics.uu.se
- Visiting address:
- Ångströmlaboratoriet, Lägerhyddsvägen 1
- Postal address:
- Box 516
751 20 UPPSALA
More information is available to staff who log in.
Biography
Curriculum Vitae
Full list of publications
Publications till September 2019
Selected Publications
- Mao et al., Electronic dynamics and plasmons of sodium under compression PNAS (2011).
- Århammar et al., Unveiling the complex electronic structure of amorphous metal oxides PNAS (the Proceedings of the National Academy of Sciences, USA) 108, 6355 (2011).
- Krisch et al., Phonon Spectra for a Anomalous Elemental Metal: Cerium PNAS (the Proceedings of the National Academy of Sciences, USA) 108, 9342 (2011).
- Sun et al., Pressure-induced reversible amorphization and an amorphous-amorphous transition in Ge2Sb2Te5 phase-change memory material PNAS (the Proceedings of the National Academy of Sciences, USA) 108, 10410 (2011).
- Li et al., Rhodium dihydride (RhH2) with high volumetric hydrogen density Proc. Natl. Acad. Sci. USA 108, 18618 (2011).
- Kim et al., Predicted formation of superconducting platinum-hydride crystals under pressure in the presence of molecular hydrogen Phys. Rev. Lett. 107, 117002 (2011); highlighted in APS Physics, Editor's Suggestion.
- Ahuja et al., Relativity and the Lead-Acid Battery Phys. Rev. Lett. 106, 018301 (2011); selected as research highlights in Nature 469, 269 (2011) & The Economist, 398, No. 8716 pp. 75-76 (2011).
- Mattesini et al., Hemispherical anisotropic patterns of the Earth’s inner core Proc. Natl. Acad. Sci. USA 107, 9507 (2010).
- Kim et al., General trend for pressurized superconducting hydrogen-dense materials Proc. Natl. Acad. Sci. USA 107, 2793 (2010).
Publications
Recent publications
- Van Hove singularity driven enhancement of superconductivity in two-dimensional tungsten monofluoride (WF) (2024)
- Enhancement of superconductivity in Zr2S2C arising from phonon softening on transition from bulk to monolayer (2024)
- Exploring A-Site Cation Variations in Dion-Jacobson Two-Dimensional Halide Perovskites for Enhanced Solar Cell Applications (2024)
- Unveiling the catalytic potential of two-dimensional boron nitride in lithium-sulfur batteries (2024)
- Advancing photovoltaics and optoelectronics (2024)
All publications
Articles
- Van Hove singularity driven enhancement of superconductivity in two-dimensional tungsten monofluoride (WF) (2024)
- Enhancement of superconductivity in Zr2S2C arising from phonon softening on transition from bulk to monolayer (2024)
- Exploring A-Site Cation Variations in Dion-Jacobson Two-Dimensional Halide Perovskites for Enhanced Solar Cell Applications (2024)
- Unveiling the catalytic potential of two-dimensional boron nitride in lithium-sulfur batteries (2024)
- Advancing photovoltaics and optoelectronics (2024)
- Novel hard and unusual superconducting monoclinic phase of FeB2C2 (2024)
- Anisotropic properties of two-dimensional (2D) tin dihalide (SnX2, X = Cl, Br, I) monolayer binary materials (2024)
- Design of 2D half-metallic CoAl2S4 with robust ferromagnetism and high Curie temperature (2024)
- Controllable dual-polarization valley physics in the strain-engineered 2D monolayer of VC2N4 (2024)
- Purely ionically bonded cation paving the way to ultralow thermal conductivity and large thermoelectric figure of merit in Ruddlesden-Popper perovskite Cs2SnI2Br2 (2024)
- Investigation of the adsorption behaviour of toxic heavy metals and bacteria on two allotropes of low dimensional boron nitride (2024)
- Detection of type-II diabetes using graphene-based biosensors (2024)
- Remarkable enhancement of the adsorption and diffusion performance of alkali ions in two-dimensional (2D) transition metal oxide monolayers via Ru-doping (2024)
- Copper-based perovskites and perovskite-like halides (2024)
- Improving nitric oxide reduction reaction through surface doping on superstructures (2024)
- Carbon-based monochalcogenides for efficient solar and heat energy harvesting (2023)
- Computational prediction of two-dimensional o-Al2N2 under applied strain for boosting the photocatalytic hydrogen evolution reaction performance (2023)
- Janus Ga2SeTe and In2SeTe nanosheets (2023)
- Electronic topological transitions and mechanical properties of hafnium dioxide allotrope at high pressure (2023)
- alpha(1)-BNP2 layered materials as auspicious anodes for Lithium batteries (2023)
- External electric field modulation of single-layer MoSe2 electronic and optical properties (2023)
- First-principles insights into the optical and electronic characteristics of barium intercalated AB-stacked bilayer graphene (2023)
- Electronic, mechanical, and optical properties of BP nanotubes (2023)
- Self-powered NH3 synthesis by trifunctional Co2B-based high power density Zn-air batteries (2023)
- Ultralow lattice thermal conductivity and thermoelectric performance of twisted Graphene/Boron Nitride heterostructure through strain engineering (2023)
- Quadra-Stable Dynamics of p53 and PTEN in the DNA Damage Response (2023)
- Photocatalytic and thermoelectric performance of asymmetrical two-dimensional Janus aluminum chalcogenides (2023)
- Temperature stable dielectric properties of Mg2TiO4-MgTiO3-CaTiO3 ceramics over a wide temperature range (2023)
- Unveiling and understanding the remarkable enhancement in the catalytic activity by the defect creation in UIO-66 during the catalytic transfer hydrodeoxygenation of vanillin with isopropanol (2023)
- Efficient CO2 utilization and sustainable energy conversion via aqueous Zn-CO2 batteries (2023)
- Computational insights into the superior efficiency of Cs2AgGa(Cl,Br)6 double halide perovskite solar cells (2023)
- Two-dimensional (2D) MT2 (M = Ba, Hf, Si, Sr and T = F, O) monolayers for possible electronic and optoelectronic applications (2023)
- First-principles calculations to investigate the dielectric and optical anisotropy in two-dimensional monolayer calcium and magnesium difluorides in the vacuum ultraviolet (2023)
- 3D porous sulfur-graphdiyne with splendid electrocatalytic and energy storage application (2023)
- Unveiling the local structure of the amorphous metal Fe(1−x)Zrx combining first-principles-based simulations and modelling of EXAFS spectra (2023)
- Configuration stability and physical properties of new diamondene structure (2023)
- Viscous fingering instabilities in spontaneously formed blisters of MoS2 multilayers (2023)
- Hoop compression driven instabilities in spontaneously formed multilayer graphene blisters over a polymeric substrate (2023)
- Straining techniques for strain engineering of 2D materials towards flexible straintronic (2023)
- Pinning of graphene for conformal wrinkling over a soft corrugated substrate through prestretch-release process (2023)
- Janus Functionalized Boron-Nitride Nanosystems as a Potential Application for Absorber Layer in Solar Cells (2023)
- On using non-Kekule triangular graphene quantum dots for scavenging hazardous sulfur hexafluoride components (2023)
- Activation of metal-free porous basal plane of biphenylene through defects engineering for hydrogen evolution reaction (2023)
- Furtherance of the material-based hydrogen storage based on theory and experiments (2023)
- Assessing the Suitability of a-SiS Nanosheet as an Anode Material for Multivalent Metal-Ion Batteries (2023)
- Eldfellite NaV(SO4)2 as a versatile cathode insertion host for Li-ion and Na-ion batteries (2023)
- First-principles calculations on superconductivity and H-diffusion kinetics in Mg-B-H phases under pressures (2023)
- Hydrogen-induced phase stability and phonon mediated-superconductivity in two-dimensional van der Waals Ti2C MXene monolayer (2023)
- Phonon-mediated superconductivity in Mg1-xMoxB2 compounds (2023)
- Superconducting state of the van der Waals layered PdH2 structure at high pressure (2023)
- Strain engineering of the electrocatalytic activity of nitrogen-rich BeN4 Dirac monolayer for hydrogen evolution reaction (2023)
- Mechanical, electronic and thermodynamic properties of crystalline molecular hydrogen at high pressure (2023)
- Response of Nd3+ and Sm3+ precipitating into rhabdophane and the leaching mechanism of associated monazite ceramics (2023)
- Incorporation of Th4+ and Sr2+ into Rhabdophane/Monazite by Wet Chemistry (2023)
- Homogeneous immobilization of simulated actinides in rhabdophane and comparison of its leaching stability with monazite (2023)
- Phase stability, phonon, electronic, and optical properties of not-yet-synthesized CsScS2, CsYS2, and APmS(2) (A= Li, Na, K, Rb, Cs) materials (2022)
- Crystallinity modulation originates ferroelectricity like nature in piezoelectric selenium (2022)
- High-capacity reversible hydrogen storage properties of metal-decorated nitrogenated holey graphenes (2022)
- Structures, stabilities, optoelectronic and photocatalytic properties of Janus aluminium mono-chalcogenides Al(Ga, In)STe monolayers (2022)
- Promise and reality of organic electrodes from materials design and charge storage perspective (2022)
- Two-Dimensional Pentagraphyne as a High-Performance Anode Material for Li/Na-Ion Rechargeable Batteries (2022)
- Tuning the electronic, magnetic, and sensing properties of a single atom embedded microporous C3N6 monolayer towards XO2 (X = C, N, S) gases (2022)
- Binding and optical characteristics of polycyclic aromatic hydrocarbons and their nitroderivatives adsorbed on the C3N monolayer (2022)
- Trans-polyacetylene based organic spin valve for a multifunctional spin-based device (2022)
- Exotic magnetic and electronic properties of layered CrI3 single crystals under high pressure (2022)
- Pyrophosphate Na2CoP2O7 Polymorphs as Efficient Bifunctional Oxygen Electrocatalysts for Zinc-Air Batteries (2022)
- High yield selective electrochemical conversion of N-2 to NH(3)via morphology controlled silver phosphate under ambient conditions (2022)
- Dynamical modeling of miR-34a, miR-449a, and miR-16 reveals numerous DDR signaling pathways regulating senescence, autophagy, and apoptosis in HeLa cells (2022)
- Network analysis reveals that the tumor suppressor lncRNA GAS5 acts as a double-edged sword in response to DNA damage in gastric cancer (2022)
- Janus Aluminum Oxysulfide Al2OS (2022)
- Preparation and dielectric properties of La doped NBCCTO ceramics (2022)
- Modified KBBF-like Material for Energy Storage Applications (2022)
- Superalkali functionalized two-dimensional haeckelite monolayers (2022)
- Strain-mediated ferromagnetism and low-field magnetic reversal in Co doped monolayer WS2 (2022)
- Revealing the superlative electrochemical properties of o-B2N2 monolayer in Lithium/Sodium-ion batteries (2022)
- Strong Optical Excitation and High Thermoelectric Performance in 2D Holey-Phosphorene Monolayer (2022)
- Flexible 3D porous boron nitride interconnected network as a high-performance Li-and Na-ion battery electrodes (2022)
- Probing the electronic, optical and transport properties of halide double perovskites Rb2InSb(Cl,Br)6 for solar cells and thermoelectric applications (2022)
- High-Pressure Structural Transformation Pathway and Electronic Properties of AgGaTe2 (2022)
- Biaxial stress and functional groups (T = O, F, and Cl) tuning the structural, mechanical, and electronic properties of monolayer molybdenum carbide (2022)
- Investigation of Nd3+ incorporation in Ce-rhabdophane (2022)
- First-principles calculations to investigate electronic structure and optical properties of 2D MgCl2 monolayer (2022)
- Pressure induced structural phase transition and piezochromism in photovoltaic sillen compounds PbBiO2X (X = Cl, Br & I) (2022)
- Transition metal substituted MoS2/WS2 van der Waals heterostructure for realization of dilute magnetic semiconductors (2022)
- Bifunctional catalytic activity of 2D boron monochalcogenides BX (X = S, Se, Te) (2022)
- Asymmetry-Induced Redistribution in Sn(IV)-Ti(IV) Hetero-Bimetallic Alkoxide Precursors and Its Impact on Thin-Film Deposition by Metal-Organic Chemical Vapor Deposition (2022)
- Progress and challenges in layered two-dimensional hybrid perovskites (2022)
- Relativistic Effects in Platinum Nanocluster Catalysis (2022)
- Phage delivered CRISPR-Cas system to combat multidrug-resistant pathogens in gut microbiome (2022)
- Molecular nanoinformatics approach assessing the biocompatibility of biogenic silver nanoparticles with channelized intrinsic steatosis and apoptosis (2022)
- Contact electrification through interfacial charge transfer (2022)
- Tuning the selective sensing properties of transition metal dichalcogenides (MoX2 X= Se, Te) toward sulfurrich gases (2022)
- Stacked Si2BN monolayers as ultra-high-capacity anode material for divalent Mg-ion batteries (2022)
- Efficient Sensing of Selected Amino Acids as Biomarker by Green Phosphorene Monolayers (2022)
- Two-Dimensional Bismuthene Nanosheets for Selective Detection of Toxic Gases (2022)
- Two-dimensional Nitrogenated Holey Graphene (C2N) monolayer based glucose sensor for diabetes mellitus (2022)
- Optoelectronic properties of 2D van der Waals heterostructure As/PtS2 by first-principles calculations (2022)
- Effect of phosphorus doping positions on electronic transport properties in the sawtooth penta-graphene nanoribbon (2022)
- TM dopant-induced H-vacancy diffusion kinetics of sodium-lithium alanates (2022)
- Strain modulating electronic band gaps and SQ efficiencies of semiconductor 2D PdQ(2) (Q = S, Se) monolayer (2022)
- Engineering the hydrogen storage properties of the perovskite hydride ZrNiH3 by uniaxial/biaxial strain (2022)
- Antibodies Against Phosphorylcholine Among 60-Year-Olds (2022)
- Prominent Electrode Material for Na-, K-, and Mg-ion Batteries (2022)
- Electronic bandstructure modulation of MoX2/ZnO(X:S,Se) heterostructure by applying external electric field (2022)
- Activation-Induced Surface Modulation of Biowaste-Derived Hierarchical Porous Carbon for Supercapacitors (2022)
- Two-Dimensional Perovskite/HfS2 van der Waals Heterostructure as an Absorber Material for Photovoltaic Applications (2022)
- Dimensionality effects in high-performance thermoelectric materials (2022)
- 2D Janus and non-Janus diamanes with an in-plane negative Poisson's ratio for energy applications (2022)
- Stability of and conduction in single-walled Si2BN nanotubes (2022)
- Roles of optical phonons and logarithmic profile of electron-phonon coupling integration in superconducting Sc0.5Y0.5H6 superhydride under pressures (2022)
- Putative targeting by BX795 causes decrease in protein kinase C protein levels and inhibition of HSV1 infection (2022)
- Existence of yttrium allotrope with incommensurate host-guest structure at moderate pressure (2022)
- Stabilizing superconductivity of ternary metal pentahydride CaCH5 via electronic topological transitions under high pressure from first principles evolutionary algorithm (2022)
- Pressure-induced lattice-dynamical stability and superconductivity of ternary pentahydride MgNiH5 (2022)
- Lattice dynamic stability and electronic structures of ternary hydrides La(1-x)Y(x)H(3)via first-principles cluster expansion (2022)
- 2D Dumbbell Silicene as a High Storage Capacity and Fast Ion Diffusion Anode for Li-Ion Batteries (2022)
- Preparation and characterization of SiC-ZAC composite material for immobilizing the simulated radioactive graphite (2022)
- Preparation and properties of situ-sintered SiC ceramics aided by ZnO-Al2O3-CaO (2022)
- Elucidating the reaction pathway of crystalline multi-metal borides for highly efficient oxygen-evolving electrocatalysts (2022)
- Exploring the relationship between Ln leaching and Ln-O binding energy in monazite (Nd, Sm, Eu) (2022)
- Thermophysical properties of helium and hydrogen mixtures under high pressure predicted by ab-initio calculations (2022)
- Determination and comparison of the electrical and thermal transport properties of BCC and FCC Fe-Ni based ternary alloys in the Earth's inner core (2022)
- How to avoid dendrite formation in metal batteries (2021)
- 8-16-4 graphyne (2021)
- Metallic one-dimensional heterostructure for gas molecule sensing (2021)
- Mechanistic Understanding of the Interactions and Pseudocapacitance of Multi-Electron Redox Organic Molecules Sandwiched between MXene Layers (2021)
- MXene binder stabilizes pseudocapacitance of conducting polymers (2021)
- Electronic, optical and thermoelectric properties of two-dimensional pentagonal SiGeC4 nanosheet for photovoltaic applications (2021)
- Two-dimensional Janus Sn2SSe and SnGeS2 semiconductors as strong absorber candidates for photovoltaic solar cells (2021)
- Semiconducting phase of hafnium dioxide under high pressure (2021)
- From Monolayers to Nanotubes (2021)
- Understanding carbon dioxide capture on metal-organic frameworks from first-principles theory (2021)
- Charge transfer driven interaction of CH4, CO2 and NH3 with TiS2 monolayer (2021)
- Carbon Nitride Monolayers as Efficient Immobilizers toward Lithium Selenides (2021)
- Large-Scale Screening of Interface Parameters in the WC/W System Using Classical Force Field and First-Principles Calculations (2021)
- Pressure-induced order-disorder transitions in beta-In2S3 (2021)
- Local electrocatalytic activity of PtRu supported on nitrogen-doped carbon nanotubes towards methanol oxidation by scanning electrochemical microscopy (2021)
- Structural, electronic and optical properties of two-dimensional Janus transition metal oxides MXO (M = Ti, Hf and Zr; X = S and Se) for photovoltaic and opto-electronic applications (2021)
- Computational identification of efficient 2D Aluminium chalcogenides monolayers for optoelectronics and photocatalysts applications (2021)
- Intrinsic atomic interaction at molecular proximal vicinity infer cellular biocompatibility of antibacterial nanopepper (2021)
- Novel green phosphorene as a superior chemical gas sensing material (2021)
- Correlation between reduced dielectric loss and charge migration kinetics in NdFeO3-modified Ba0.7Sr0.3TiO3 ceramics (2021)
- Thermodynamics and kinetics of 2D g-GeC monolayer as an anode materials for Li/Na-ion batteries (2021)
- High-Specific-Capacity and High-Performing Post-Lithium-Ion Battery Anode over 2D Black Arsenic Phosphorus (2021)
- Cs2InGaX6 (X=Cl, Br, or I) (2021)
- Recent Advancements in Nontoxic Halide Perovskites (2021)
- Dissociation of air pollutants on the uniform surface of pentagonal BeP2 (2021)
- Fabrication of BP2T functionalized graphene via non-covalent π-π stacking interactions for enhanced ammonia detection (2021)
- Lithium-functionalized boron phosphide nanotubes (BPNTs) as an efficient hydrogen storage carrier (2021)
- Hydrogenation and oxidation enhances the thermoelectric performance of Si2BN monolayer (2021)
- Drastic reduction of thermal conductivity in hexagonal AX (A = Ga, In & Tl, X = S, Se & Te) monolayers due to alternative atomic configuration (2021)
- Salt-assisted growth of monolayer MoS2 for high-performance hysteresis-free field-effect transistor (2021)
- Diverse structural and electronic properties of pentagonal SiC2 nanoribbons (2021)
- Cobalt tetraphosphate as an efficient bifunctional electrocatalyst for hybrid sodium-air batteries (2021)
- Role of atomicity in the oxygen reduction reaction activity of platinum sub nanometer clusters (2021)
- Coexisting commensurate and incommensurate charge ordered phases in CoO (2021)
- Enhancing energy storage efficiency of lithiated carbon nitride (C7N6) monolayers under co-adsorption of H-2 and CH4 (2021)
- Selective decoration of nitrogenated holey graphene (C2N) with titanium clusters for enhanced hydrogen storage application (2021)
- Two-dimensional Janus monolayers of MoSSe as promising sensor towards selected adulterants compounds (2021)
- Exploring the Full Potential of Functional Si2BN Nanoribbons As Highly Reversible Anode Materials for Mg-Ion Battery (2021)
- Application of germanene monolayers as efficient anchoring material to immobilize lithium polysulfides in Li-S batteries (2021)
- Formation of Lightweight Ternary Polyhydrides and Their Hydrogen Storage Mechanism (2021)
- Ultrahigh carrier mobility and light-harvesting performance of 2D penta-PdX2 monolayer (2021)
- H- and T-Li2O monolayers (2021)
- y Degradation of Alzheimer's Amyloid-beta by a Catalytically Inactive Insulin-Degrading Enzyme (2021)
- Electric Field-Modulated Charge Transfer in Geometrically Tailored MoX2/WX2 (X = S, Se) Heterostructures (2021)
- Effect of Charge Injection on the Conducting Filament of Valence Change Anatase TiO2 Resistive Random Access Memory Device (2021)
- Tuning the Nanoparticle Interfacial Properties and Stability of the Core-Shell Structure in Zn-Doped NiMoO4@AWO(4) (2021)
- Electronic and Transport Properties of Bilayer Phosphorene Nanojunction (2021)
- Polypeptoid Material as an Anchoring Material for Li-S Batteries (2021)
- Theoretical Prediction of a Bi-Doped beta-Antimonene Monolayer as a Highly Efficient Photocatalyst for Oxygen Reduction and Overall Water Splitting (2021)
- Antimonene Allotropes alpha- and beta-Phases as Promising Anchoring Materials for Lithium-Sulfur Batteries (2021)
- Mechanism of formaldehyde and formic acid formation on (101)-TiO2@Cu-4 systems through CO2 hydrogenation (2021)
- Modulation of 2D GaS/BTe vdW heterostructure as an efficient HER catalyst under external electric field influence (2021)
- Harnessing the unique properties of MXenes for advanced rechargeable batteries (2021)
- Potential SiX (X = N, P, As, Sb, Bi) homo-bilayers for visible-light photocatalyst applications (2021)
- Effects of Atorvastatin on T-Cell Activation and Apoptosis in Systemic Lupus Erythematosus and Novel Simulated Interactions With C-Reactive Protein and Interleukin 6 (2021)
- Reduction of the sintering temperature and dielectric loss of the CCTO ceramic by doping tellurite glass (2021)
- Pressure-promoted highly-ordered Fe-doped-Ni2B for effective oxygen evolution reaction and overall water splitting (2021)
- Structural predictions of superconducting phase in tungsten ditellurides WTe2 from first-principles evolutionary techniques under high pressure (2021)
- High-temperature superconductor of sodalite-like clathrate hafnium hexahydride (2021)
- Enthalpy stabilization of superconductivity in an alloying S-P-H system (2021)
- Stabilization and electronic topological transition of hydrogen-rich metal Li5MoH11 under high pressures from first-principles predictions (2021)
- Bain Deformation Mechanism and Lifshitz Transition in Magnesium under High Pressure (2021)
- Catalyzing Bond-Dissociation in Graphene via Alkali-Iodide Molecules (2021)
- Determining factors for the nano-biocompatibility of cobalt oxide nanoparticles (2021)
- Altered electrochemical properties of iron oxide nanoparticles by carbon enhance molecular biocompatibility through discrepant atomic interaction (2021)
- Large-Scale Fabrication of Wettability-Controllable Coatings for Optimizing Condensate Transfer Ability (2021)
- Design of Continuous Transport of the Droplet by the Contact-Boiling Regime (2021)
- Elastic constants, electronic structures and thermal conductivity of monolayer XO2 (X = Ni, Pd, Pt) (2021)
- Exploring Janus MoSSe monolayer as a workable media for SOF6 decompositions sensing based on DFT calculations (2021)
- Enhanced overall water splitting under visible light of MoSSe vertical bar WSSe heterojunction by lateral interfacial engineering (2021)
- Nitrogen-Containing Gas Sensing Properties of 2-D Ti2N and Its Derivative Nanosheets (2021)
- Terahertz plasmonics (2020)
- Toroidal Metaphotonics and Metadevices (2020)
- Structural stability, mechanical, electronic and optical behaviour of RbXS2 (X = Y and La) under high pressure (2020)
- A comparative theoretical investigation of optoelectronic and mechanical properties of KYS2 and KLaS2 (2020)
- Influence of Kubas-type interaction of B-Ni codoped graphdiyne with hydrogen molecules on desorption temperature and storage efficiency (2020)
- Li-decorated carbyne for hydrogen storage (2020)
- Elucidating hydrogen storage properties of two-dimensional siligraphene (SiC8) monolayers upon selected metal decoration (2020)
- Tunning Hydrogen Storage Properties of Carbon Ene-Yne Nanosheets through Selected Foreign Metal Functionalization (2020)
- Large pressure-induced magnetoresistance in a hybrid ferromagnet-semiconductor system (2020)
- Reaction Coordinate Mapping of Hydrogen Evolution Mechanism on Mg3N2Monolayer (2020)
- Structural, elastic, electronic, and magnetic properties of Ni2MnSb, Ni2MnSn, and Ni2MnSb0.5Sn0.5 magnetic shape memory alloys (2020)
- Carbides-anti-perovskites Mn3(Sn, Zn)C (2020)
- Examination of the Magnetic Properties of the Triangular Type Mixed spin-(1/2,1) Nanowire (2020)
- HfS2 and TiS2 Monolayers with Adsorbed C, N, P Atoms (2020)
- Ultrathin nanowire PdX2 (X = P, As) (2020)
- High Curie temperature in halfmetallic ferromagnets (Zn, Cr, Ti)Se and (Zn, Cr, Ti)Te for spintronic devices (2020)
- Ab initio study of electronic and optical properties of penta-SiC2 and-SiGeC4 monolayers for solar energy conversion (2020)
- Electronic and optical properties of ZnO nanosheet doped and codoped with Be and/or Mg for ultraviolet optoelectronic technologies (2020)
- Nonlinear optical characteristics of an exciton in a GaSb-capped InSb heterodot (2020)
- Temperature-Dependent Cationic Doping-Driven Phonon Dynamics Investigation in CdO Thin Films Using Raman Spectroscopy (2020)
- Orbital hybridization-induced band offset phenomena in NixCd1-xO thin films (2020)
- Investigating CO2 storage properties of C2N monolayer functionalized with small metal clusters (2020)
- Defective and doped aluminum nitride monolayers for NO adsorption (2020)
- Room-temperature conversion of Cu2-xSe to CuAgSe nanoparticles to enhance the photocatalytic performance of their composites with TiO2 (2020)
- Molecules versus Nanoparticles (2020)
- The role of Ge2Sb2Te5 in enhancing the performance of functional plasmonic devices (2020)
- Sensing of volatile organic compounds on two-dimensional nitrogenated holey graphene, graphdiyne, and their heterostructure (2020)
- Crystallography of low Z material at ultrahigh pressure (2020)
- Hydrogen storage characteristics of Li and Na decorated 2D boron phosphide (2020)
- Rational Design of 2D h-BAs Monolayer as Advanced Sulfur Host for High Energy Density Li-S Batteries (2020)
- Exploring the Possibility of beta-Phase Arsenic-Phosphorus Polymorph Monolayer as Anode Materials for Sodium-Ion Batteries (2020)
- Recent progress of defect chemistry on 2D materials for advanced battery anodes (2020)
- The electronic, magnetic and electrical properties of Mn2FeReO6 (2020)
- Structural Phase Transitions, Electronic Properties, and Hardness of RuB4 under High Pressure in Comparison with FeB4 and OsB4 (2020)
- Core-shell nanostructures (2020)
- First-Principles Exploration of Hazardous Gas Molecule Adsorption on Pure and Modified Al60N60 Nanoclusters (2020)
- Mechanical and electronic properties of van der Waals layered hcp PdH2 (2020)
- Emerging piezochromism in lead free alkaline earth chalcogenide perovskite AZrS3 (A = Mg, Ca, Sr and Ba) under pressure (2020)
- Emerging piezochromism in transparent lead free perovskite Rb3X2I9 (X=Sb, Bi) under compression (2020)
- Ultralow Thermal Conductivity and High Thermoelectric Figure of Merit in Two-Dimensional Thallium Selenide (2020)
- Interplay of charge density wave and multiband superconductivity in layered quasi-two-dimensional materials (2020)
- High exothermic dissociation in van der Waals like hexagonal two dimensional nitrogene from first-principles molecular dynamics (2020)
- Enhancement of hydrogen storage capacity on co-functionalized GaS monolayer under external electric field (2020)
- Metal-functionalized 2D boron sulfide monolayer material enhancing hydrogen storage capacities (2020)
- Two-dimensional boron monochalcogenide monolayer for thermoelectric material (2020)
- Excitonic effects in the optoelectronic properties of graphene-like BC monolayer (2020)
- Unraveling the single-atom electrocatalytic activity of transition metal-doped phosphorene (2020)
- Superior sensitivity of metal functionalized boron carbide (BC3) monolayer towards carbonaceous pollutants (2020)
- Exploring two-dimensional M2NS2 (M = Ti, V) MXenes based gas sensors for air pollutants (2020)
- Structure-based drug designing and immunoinformatics approach for SARS-CoV-2 (2020)
- Progress in supercapacitors (2020)
- Improved Adsorption and Migration of Divalent Ions Over C4N Nanosheets (2020)
- Capacity enhancement of polylithiated functionalized boron nitride nanotubes (2020)
- Remarkable improvement in hydrogen storage capacities of two-dimensional carbon nitride (g-C3N4) nanosheets under selected transition metal doping (2020)
- Density Functional Theory Studies of Si2BN Nanosheets as Anode Materials for Magnesium-Ion Batteries (2020)
- Bulk and monolayer As2S3 as promising thermoelectric material with high conversion performance (2020)
- High Thermoelectric Performance in Two-Dimensional Janus Monolayer Material WS-X (X = Se and Te) (2020)
- First-principles calculations into LiAl(NH2)(4) and its derivative hydrides for potential sodium storage (2020)
- Haeckelite boron nitride as nano sensor for the detection of hazardous methyl mercury (2020)
- Enhancing the electronic and phonon transport properties of two-dimensional hexagonal boron nitride through oxygenation (2020)
- Highly Energetic and Stable Gadolinium/Bismuth Molybdate with a Fast Reactive Species, Redox Mechanism of Aqueous Electrolyte (2020)
- Zn Metal Atom Doping on the Surface Plane of One-Dimesional NiMoO4 Nanorods with Improved Redox Chemistry (2020)
- Rectifying behavior in twisted bilayer black phosphorus nanojunctions mediated through intrinsic anisotropy (2020)
- Highly Sensitive Gas Sensing Material for Environmentally Toxic Gases Based on Janus NbSeTe Monolayer (2020)
- Impact of edge structures on interfacial interactions and efficient visible-light photocatalytic activity of metal-semiconductor hybrid 2D materials (2020)
- Van der Waals induced molecular recognition of canonical DNA nucleobases on a 2D GaS monolayer (2020)
- Promising high-temperature thermoelectric response of bismuth oxybromide (2020)
- Optical excitations and thermoelectric properties of two-dimensional holey graphene (2020)
- Carbon-phosphide monolayer with high carrier mobility and perceptible I-V response for superior gas sensing (2020)
- Influence of Sodium Iodide doped polypyrrole on green synthesized aluminum doped ZnO for the enhanced charge separation at the interface (2020)
- Boron-Rich Molybdenum Boride with Unusual Short-Range Vacancy Ordering, Anisotropic Hardness, and Superconductivity (2020)
- Influence of edge termination on the electronic and transport properties of sawtooth penta-graphene nanoribbons (2020)
- Route to high-T-c superconductivity of BC7 via strong bonding of boron-carbon compound at high pressure (2020)
- Effect of Cycling Ion and Solvent on the Redox Chemistry of Substituted Quinones and Solvent-Induced Breakdown of the Correlation between Redox Potential and Electron-Withdrawing Power of Substituents (2020)
- Structural Insight of the Frailty of 2D Janus NbSeTe as an Active Photocatalyst (2020)
- Fluoride ion batteries (2020)
- Recent Advancements and Future Prospects in Ultrathin 2D Semiconductor-Based Photocatalysts for Water Splitting (2020)
- Sensing the polar molecules MH3 (M = N, P, or As) with a Janus NbTeSe monolayer (2020)
- Necklace-like Nitrogen-Doped Tubular Carbon 3D Frameworks for Electrochemical Energy Storage (2020)
- Poisonous Vapor Adsorption on Pure and Modified Aluminum Nitride Nanosheet for Environmental Safety (2020)
- 2D g-C3N4 monolayer for amino acids sequencing (2020)
- Exploring the Degradation Behavior of Ce-Monazite in Water Solution through Adsorption and Penetration Kinetics (2020)
- Strain-Engineered Metal-Free h-B2O Monolayer as a Mechanocatalyst for Photocatalysis and Improved Hydrogen Evolution Reaction (2020)
- Electrical and thermal transport properties of Fe-Ni based ternary alloys in the earth's inner core (2020)
- Pressure-induced reentrant transition in NbS3 phases (2019)
- Investigation of the Factors That Dictate the Preferred Orientation of Lexitropsins in the Minor Groove of DNA (2019)
- Li-Functionalized Carbon Nanotubes for Hydrogen Storage (2019)
- Low energy band gap state in compressed needlelike structure of CdSb:Ni (2019)
- Rashba Triggered Electronic and Optical Properties Tuning in Mixed Cation-Mixed Halide Hybrid Perovskites (2019)
- Theoretical investigation of the electronic and magnetic properties of Zn (Fe, Co) Se (2019)
- Dynamic magneto-caloric effect of a C70 fullerene (2019)
- Dynamic magneto-caloric effect of a multilayer nanographene (2019)
- Half metallic ferromagnetic behavior in (Ga, Cr)N and (Ga, Cr, V)N compounds for spintronic technologies (2019)
- Ground-state structure of semiconducting and superconducting phases in xenon carbides at high pressure (2019)
- Linear and nonlinear optical properties of donors inside a CdSe/ZnTe core/shell nanodot (2019)
- Role of a uniform magnetic field on the energy spectrum of a single donor in a core/shell spherical quantum dot (2019)
- Binding energy of an exciton in a GaN/AlN nanodot (2019)
- High temperature-mediated rocksalt to wurtzite phase transformation in cadmium oxide nanosheets and its theoretical evidence (2019)
- TiS2 Monolayer as an Emerging Ultrathin Bifunctional Catalyst (2019)
- Functionalization and Defect-Driven Water Splitting Mechanism on a Quasi-Two-Dimensional TiO2 Hexagonal Nanosheet (2019)
- MD study of C diffusion in WC/W interfaces observed in cemented carbides (2019)
- First principles study of C diffusion in WC/W interfaces observed in WC/Co tools after Ti-alloy machining (2019)
- Improving the electrical conductivity of Siligraphene SiC7 by strain (2019)
- Efficient and selective sensing of nitrogen-containing gases by Si2BN nanosheets under pristine and pre-oxidized conditions (2019)
- Ultrahigh-pressure isostructural electronic transitions in hydrogen (2019)
- Cesium Bismuth Iodide Solar Cells from Systematic Molar Ratio Variation of CsI and BiI3 (2019)
- Inquisitive Geometric Sites in h-BN Monolayer for Alkali Earth Metal Ion Batteries (2019)
- Ab initio study of a 2D h-BAs monolayer (2019)
- Composition dependent tuning of electronic and magnetic properties in transition metal substituted Rock-salt MgO (2019)
- The influence of edge structure on the optoelectronic properties of Si2BN quantum dot (2019)
- Phase evolution in calcium molybdate nanoparticles as a function of synthesis temperature and its electrochemical effect on energy storage (2019)
- Spin-entropy induced thermopower and spin-blockade effect in CoO (2019)
- Structural Evolution of AlN Nanoclusters and the Elemental Chemisorption Characteristics (2019)
- Theoretical prediction of a novel aluminum nitride nanostructure (2019)
- Hybrid-Functional Study of Native Defects and W/Mo-Doped in Monoclinic-Bismuth Vanadate (2019)
- Elemental Substitution of Two-Dimensional Transition Metal Dichalcogenides (MoSe2 and MoTe2) (2019)
- Aero-gel based CeO2 nanoparticles (2019)
- Ultrahigh-sensitive gas sensors based on doped phosphorene: A First-principles investigation (2019)
- Atomistic Modeling of Various Doped Mg2NiH4 as Conversion Electrode Materials for Lithium Storage (2019)
- Ab Initio Screening of Doped Mg(AlH4)(2) Systems for Conversion-Type Lithium Storage (2019)
- Modeling High-performing Batteries with Mxenes (2019)
- Enhanced Optoelectronic and Thermoelectric Properties by Intrinsic Structural Defects in Monolayer HfS2 (2019)
- Effect of electric field on optoelectronic properties of indiene monolayer for photoelectric nanodevices (2019)
- Emergence of Si2BN Monolayer as Efficient HER Catalyst under Co-functionalization Influence (2019)
- Electronic and transport features of sawtooth penta-graphene nanoribbons via substitutional doping (2019)
- Superior visible light photocatalysis and low-operating temperature VOCs sensor using cubic Ag(0)-MoS2 loaded g-CN 3D porous hybrid (2019)
- Anticarcinogenic activity of blue fluorescent hexagonal boron nitride quantum dots (2019)
- Sensitivity enhancement of stanene towards toxic SO2 and H2S (2019)
- A sub 20 nm metal-conjugated molecule junction acting as a nitrogen dioxide sensor (2019)
- Mapping Sodium Intercalation Mechanism, Electrochemical Properties and Structural Evolution in Non-stoichiometric Alluaudite Na2+2δFe2-δ(SO4)3 Cathode Materials (2019)
- Defect Thermodynamics in Nonstoichiometric Alluaudite-Based Polyanionic Materials for Na-Ion Batteries (2019)
- Defect formations and pH-dependent kinetics in krohnkite Na2Fe (SO4)2·2H2O based cathode for sodium-ion batteries (2019)
- Probing the active sites of newly predicted stable Janus scandium dichalcogenides for photocatalytic water-splitting (2019)
- Interfacial aspect of ZnTe/In2Te3 heterostructures as an efficient catalyst for the hydrogen evolution reaction (2019)
- An emerging Janus MoSeTe material for potential applications in optoelectronic devices (2019)
- Theoretical Evidence behind Bifunctional Catalytic Activity in Pristine and Functionalized Al2C Monolayers (2018)
- Identifying the tuning key of disproportionation redox reaction in terephthalate (2018)
- Scrupulous Probing of Bifunctional Catalytic Activity of Borophene Monolayer (2018)
- Ferromagnetism induced by Cr, V single and double impurities doped BN from Ab-initio and Monte Carlo study (2018)
- First principles study of structural, mechanical and electronic properties of the ternary alkali metal oxides KNaO and RbNaO (2018)
- Structural, elastic, electronic and optical properties of novel antiferroelectric KNaX (X = S, Se, and Te) compounds (2018)
- Quantum Monte Carlo study of dynamic magnetic properties of nano-graphene (2018)
- Hysteresis loops and dielectric properties of a mixed spin Blume-Capel Ising ferroelectric nanowire (2018)
- Magnetoelectronic properties of GaN codoped with (V, Mn) impurities for spintronic devices (2018)
- Magnetoelectronic properties of Vanadium impurities co-doped (Cd, Cr)Te compound for spintronic devices (2018)
- Recombination energy for negatively charged excitons inside type-II core/shell spherical quantum dots (2018)
- Hydrogenic donor in a CdSe/CdS quantum dot (2018)
- Current computational trends in polyanionic cathode materials for Li and Na batteries (2018)
- 2D lateral heterostructures of group-III monochalcogenide (2018)
- Alloying in an Intercalation Host (2018)
- New Concept on Photocatalytic Degradation of Thiophene Derivatives (2018)
- Theoretical investigation of structural, electronic and optical properties of (BeS)(1) /(BeSe)(1), (BeSe)(1)/(BeTe)(1) and (BeS)(1)/(BeTe)(1) superlattices under pressure (2018)
- Graphitic carbon nitride nano sheets functionalized with selected transition metal dopants (2018)
- Superior sensing affinities of acetone towards vacancy induced and metallized ZnO monolayers (2018)
- Defected and Functionalized Germanene-based Nanosensors under Sulfur Comprising Gas Exposure (2018)
- Adsorption characteristics of DNA nucleobases, aromatic amino acids and heterocyclic molecules on silicene and germanene monolayers (2018)
- Exploring pristine and Li-doped Mg2NiH4 compounds with potential lithium-storage properties (2018)
- Theoretical aspects in structural distortion and the electronic properties of lithium peroxide under high pressure (2018)
- Theoretical Investigation of Metallic Nanolayers For Charge-Storage Applications (2018)
- Multifunctional ammonium fuel cell using compost as a novel electro-catalyst (2018)
- The surface energy and stress of metals (2018)
- Chemical Bonding of Unique CO on Fe(100) (2018)
- Theoretical investigation of the structural, electronic, and thermodynamic properties of CdS1-xSex alloys (2018)
- Accounting for the thermo-stability of PdHx (x=1-3) by density functional theory (2018)
- Effect of pressure on the structure stability, electronic structure and band gap engineering in Zn16O1S15 (2018)
- A combined theoretical and experimental approach of a new ternary metal oxide in molybdate composite for hybrid energy storage capacitors (2018)
- Metallized siligraphene nanosheets (SiC7) as high capacity hydrogen storage materials (2018)
- The magnetic properties and hysteresis behaviors of the mixed spin-(1/2,1) Ferrimagnetic nanowire (2018)
- First-principles investigation of CO adsorption on pristine, C-doped and N-vacancy defected hexagonal AlN nanosheets (2018)
- Effect of defects on adsorption characteristics of AlN monolayer towards SO2 and NO2 (2018)
- Improving electron transport in the hybrid perovskite solar cells using CaMnO3-based buffer layer (2018)
- Light metal decorated graphdiyne nanosheets for reversible hydrogen storage (2018)
- Enriching the hydrogen storage capacity of carbon nanotube doped with polylithiated molecules (2018)
- Efficient Adsorption Characteristics of Pristine and Silver-Doped Graphene Oxide Towards Contaminants (2018)
- In pursuit of bifunctional catalytic activity in PdS2 pseudo-monolayer through reaction coordinate mapping (2018)
- Mapping the relationship among composition, stacking fault energy and ductility in Nb alloys (2018)
- Borophene's tryst with stability (2018)
- Strain controlled electronic and transport anisotropies in two-dimensional borophene sheets (2018)
- Achieving ultrahigh carrier mobilities and opening the band gap in two-dimensional Si2BN (2018)
- Buckminsterfullerene hybridized zinc oxide tetrapods (2018)
- Electron transport in NH3/NO2 sensed buckled antimonene (2018)
- Tuning electronic transport properties of zigzag graphene nanoribbons with silicon doping and phosphorus passivation (2018)
- The High-Pressure Superconducting Phase of Arsenic (2018)
- The ideal commensurate value of Sc and the superconducting phase under high pressure (2018)
- Structural prediction of host-guest structure in lithium at high pressure (2018)
- Mechanical properties investigation on single-wall ZrO2 nanotubes (2018)
- Simultaneous enhancement in charge separation and onset potential for water oxidation in a BiVO4 photoanode by W-Ti codoping (2018)
- Assessing Electrochemical Properties of Polypyridine and Polythiophene for Prospective Application in Sustainable Organic Batteries (2017)
- Designing strategies to tune reduction potential of organic molecules for sustainable high capacity batteries application (2017)
- Divulging the Hidden Capacity and Sodiation Kinetics of NaxC6Cl4O2 : A High Voltage Organic (2017)
- Divulging the Hidden Capacity and Sodiation Kinetics of NaxC6Cl4O2 (2017)
- Bromination-induced stability enhancement with a multivalley optical response signature in guanidinium [C(NH2)(3)](+)-based hybrid perovskite solar cells (2017)
- Monte Carlo simulation of dielectric properties of a mixed spin-3/2 and spin-5/2 Ising ferrielectric nanowires (2017)
- Dynamic Magnetic Properties of a Mixed Spin Ising Double-Walled Ferromagnetic Nanotubes (2017)
- Some hysteresis loop features of 2D magnetic spin-1 Ising nanoparticle (2017)
- Promising optical characteristics of zinc peroxide from first-principles investigation (2017)
- Shallow donor inside core/shell spherical nanodot (2017)
- Tuning the binding energy of on-center donor in CdSe/ZnTe core/shell quantum dot by spatial parameters and magnetic field strength (2017)
- Rational Design (2017)
- Na2.32Co1.84(SO4)(3) as a new member of the alluaudite family of high-voltage sodium battery cathodes (2017)
- Hysteresis loop behaviors of a decorated double-walled cubic nanotube (2017)
- Magnetic behaviors of a transverse spin-1/2 Ising cubic nanowire with core/shell structure (2017)
- Enabling the Electrochemical Activity in Sodium Iron Metaphosphate [NaFe(PO3)(3)] Sodium Battery Insertion Material (2017)
- The Magnetic Properties of the Mixed Ferrimagnetic Ising System with Random Crystal Field (2017)
- Improved sensing characteristics of methane over ZnO nano sheets upon implanting defects and foreign atoms substitution (2017)
- Studies of hypro-mellose (HPMC) functionalized ZnS:Mn fluorescent quantum dots (2017)
- Borophane as a Benchmate of Graphene (2017)
- Stability of Ar(H2)2 to 358 GPa (2017)
- Role of relativity in high-pressure phase transitions of thallium (2017)
- Unsaturated surface in CO saturation (2017)
- Magnetic order and phase diagram of magnetic alloy system (2017)
- Review of two-dimensional materials for photocatalytic water splitting from a theoretical perspective (2017)
- Theoretical investigation on thermodynamic properties of ZnO1-Te-x(x) alloys (2017)
- A comparative study of hydrogen evolution reaction on pseudo-monolayer WS2 and PtS2 (2017)
- Manipulating energy storage characteristics of ultrathin boron carbide monolayer under varied scandium doping (2017)
- Exploring Doping Characteristics of Various Adatoms on Single-Layer Stanene (2017)
- Hexagonal Boron Nitride (h-BN) Sheets Decorated with OLi, ONa, and Li2F Molecules for Enhanced Energy Storage (2017)
- Hierarchical Aerographite nano-microtubular tetrapodal networks based electrodes as lightweight supercapacitor (2017)
- Valence Level Character in a Mixed Perovskite Material and Determination of the Valence Band Maximum from Photoelectron Spectroscopy (2017)
- Revisiting Mg-Mg2Ni System from Electronic Perspective (2017)
- Ab initio insight into graphene nanofibers to destabilize hydrazine borane for hydrogen release (2017)
- Enhanced electrochemical performance of LiMnBO3 with conductive glassy phase (2017)
- The Curious Case of Two Dimensional Si2BN: A High-capacity Battery Anode Material (2017)
- Prospects of Graphene-hBN Heterostructure Nanogap for DNA Sequencing (2017)
- Toward the Realization of 2D Borophene Based Gas Sensor (2017)
- High performance material for hydrogen storage (2017)
- Anisotropic distortion and Lifshitz transition in alpha-Hf under pressure (2017)
- Disentangling the intricate atomic short-range order and electronic properties in amorphous transition metal oxides (2017)
- Prediction of huge magnetic anisotropies in 5d transition metallocenes (2017)
- Effect of Transition Metal Cations on Stability Enhancement for Molybdate-Based Hybrid Supercapacitor (2017)
- Mechanistic study of Na-ion diffusion and small polaron formation in Kröhnkite Na2Fe(SO4)2·2H2O based cathode materials (2017)
- Formation and electronic properties of palladium hydrides and palladium-rhodium dihydride alloys under pressure (2017)
- Critical behavior of the resistivity of GaMnAs near the Curie temperature (2017)
- High pressure driven superconducting critical temperature tuning in Sb2Se3 topological insulator (2016)
- Evaluating bulk Nb2O2F3 for Li-battery electrode applications (2016)
- Na2M2(SO4)(3) (M = Fe, Mn, Co and Ni) (2016)
- Predicting electrochemical properties and ionic diffusion in Na2+2xMn2-x(SO4)(3) (2016)
- Unveiling the thermodynamic and kinetic properties of NaxFe(SO4)2 (x = 0–2) (2016)
- First principles design of Li functionalized hydrogenated h-BN nanosheet for hydrogen storage (2016)
- Hysteresis loops and dielectric properties of compositionally graded (Ba,Sr)TiO3 thin films described by the transverse Ising model (2016)
- Investigation of a core/shell Ising nanoparticle (2016)
- Nanostructured materials for solid-state hydrogen storage (2016)
- Probing the pseudo-1-D ion diffusion in lithium titanium niobate anode for Li-ion battery (2016)
- Ionothermal Synthesis of High-Voltage Alluaudite Na2+2xFe2-x(SO4)(3) Sodium Insertion Compound (2016)
- A theoretical study of the hysteresis behaviors of a transverse spin-1/2 Ising nanocube (2016)
- Magnetic properties of a diluted spin-1/2 Ising nanocube (2016)
- Phase diagrams of a transverse cubic nanowire with diluted surface shell (2016)
- Defect and Substitution-Induced Silicene Sensor to Probe Toxic Gases (2016)
- Dynamic atmospheres and winds of cool luminous giants I. Al2O3 and silicate dust in the close vicinity of M-type AGB stars (2016)
- Augmenting the sensing aptitude of hydrogenated graphene by crafting with defects and dopants (2016)
- Superhard Semiconducting Phase of Osmium Tetraboride Stabilizing at 11 GPa (2016)
- High pressure-induced distortion in face-centered cubic phase of thallium (2016)
- Time dependent DFT investigation of the optical response in pristine and Gd doped Al2O3 (2016)
- Rare earth functionalization effect in optical response of ZnO nano clusters (2016)
- Sensing Characteristics of Phosphorene Monolayers toward PH3 and AsH3 Gases upon the Introduction of Vacancy Defects (2016)
- Synthesis, structural and electrochemical properties of sodium nickel phosphate for energy storage devices (2016)
- Two-dimensional boron (2016)
- Static and Dynamical Properties of heavy actinide Monopnictides of Lutetium (2016)
- Dynamic compression of dense oxide (Gd3Ga5O12) from 0.4 to 2.6 TPa (2016)
- Adsorption mechanism of graphene-like ZnO monolayer towards CO2 molecules (2016)
- Rationalizing the Hydrogen and Oxygen Evolution Reaction Activity of Two-Dimensional Hydrogenated Silicene and Germanene (2016)
- Role of vacancies, light elements and rare-earth metals doping in CeO2 (2016)
- 2D-HfS2 as an efficient photocatalyst for water splitting (2016)
- Density Functional Theory Study of Hydrogen Adsorption in a Ti-Decorated Mg-Based Metal-Organic Framework-74 (2016)
- Electronic transitions induced by short-range structural order in amorphous TiO2 (2016)
- Unveiling the charge migration mechanism in Na2O2 (2015)
- Insights in the electronic structure and redox reaction energy in LiFePO4 battery material from an accurate Tran-Blaha modified Becke Johnson potential (2015)
- Unveiling the charge migration mechanism in Na2O2 : implications for sodium air batteries (2015)
- Pressure control of magnetic clusters in strongly inhomogeneous ferromagnetic chalcopyrites (2015)
- Hysteresis Behavior and Pyroelectric Properties of Multi-Surface Ferroelectric Thin Films (2015)
- Magnetic properties of a single transverse Ising ferrimagnetic nanoparticle (2015)
- Magnetic Properties of a Transverse Ising Nanoparticle (2015)
- B-N@Graphene (2015)
- Polyfulvenes (2015)
- Na2.44Mn1.79(SO4 )3: A new member of alluaudite family of insertion compounds for sodium ion batteries (2015)
- Na2.44Mn1.79(SO4)(3) (2015)
- Investigation of the surface shell effects on the magnetic properties of a transverse antiferromagnetic Ising nanocube (2015)
- Thermodynamic Properties of the Core/Shell Antiferromagnetic Ising Nanocube (2015)
- BC3 Sheet Functionalized with Lithium-Rich Species Emerging as a Reversible Hydrogen Storage Material (2015)
- Hydrogen storage properties of light metal adatoms (Li, Na) decorated fluorographene monolayer (2015)
- Improvement in Hydrogen Desorption from - and -MgH2 upon Transition-Metal Doping (2015)
- Nano-fabrication of molecular electronic junctions by targeted modification of metal-molecule bonds (2015)
- Effect of uniaxial strain on the site occupancy of hydrogen in vanadium from density-functional calculations (2015)
- A new, layered monoclinic phase of Co3O4 at high pressure (2015)
- Substitution induced band structure shape tuning in hybrid perovskites (CH3NH3Pb1-xSnxI3) for efficient solar cell applications (2015)
- The effect of morphology and confinement on the high-pressure phase transition in ZnO nanostructure (2015)
- Hydrogen Storage Materials for Mobile and Stationary Applications (2015)
- Towards a new class of heavy ion doped magnetic semiconductors for room temperature applications (2015)
- Sensing Characteristics of a Graphene-like Boron Carbide Monolayer towards Selected Toxic Gases (2015)
- Cooperative Gold Nanoparticle Stabilization by Acetylenic Phosphaalkenes (2015)
- The Magnetic Properties of Multi-surface Transverse Ferroelectric Ising Thin Films (2015)
- Effect of Seeding Layers on Hysteresis Loops and Phase Transition of the Ferroelectric Thin Film (2015)
- Kaolinite (2015)
- Highly Sensitive and Selective Gas Detection Based on Silicene (2015)
- Theoretical assessment of feasibility to sequence DNA through interlayer electronic tunneling transport at aligned nanopores in bilayer graphene (2015)
- The effect of impurities in ultra-thin hydrogenated silicene and germanene (2015)
Chapters
Conferences
- Electronic and magnetic behaviors of (V, Mn), (V, Fe) and (V, Cu) codoped tin carbide (2022)
- 2D MgF2 nanosheet as a promising candidate for thermoelectric material (2021)
- Impact of stacking on the optoelectronic properties of 2D ZrS2/GaS heterostructure (2021)
- Electronic and optical properties of a structural defect in 2D MgF2 monolayer (2020)
- 2D Monolayer Boron Sulfide as an Efficient Material for Optical Nanodevices (2020)
- Revealing the Veil of the Stability of Monolayer Boron Sulfide Upon Air and Humidity Exposure (2020)
- A Theoretical Study of Hysteresis Behaviors of 2D Mixed Spin-(1/2,1)Ising Nanopaticles (2018)
- Magnetic Properties of a Diluted Transverse Spin-1 Ising Nanocube with a Longitudinal Crystal-Field (2017)
- Some characteristic behaviours of a spin-1/2 Ising nanoparticle (2016)
- A 10-nm sized few molecule portable platform to assess molecular electronics properties (2015)