Published Researchs
Research TitleMAG. TITLERESEARCH AREAPUBLISH YEARDOIJournal URL
Magnetic ground state of NiCl2/Br2 monolayers encapsulated in UiO-67 MOF, effect of partially filled pores: Ab-initio and Monte Carlo theoretical studyJournal of magnetism and magnetic materialsCondensed matter physics2023  Visit URL
Stoichiometric and Reduced Ceria Surfaces: Atomic Structure, Energetics and Electron LocalizationComputational and Theoretical Chemistrymaterial physics2023  Visit URL
Structural and bonding properties of small hydrocarbons inside Ca(squarate)-metal organic framework: ab-initio studyJournal of physics communicationscondensed matter physics2022  Visit URL
A calcium-based microporous metal-organic framework for efficient adsorption separation of light hydrocarbonsChemical Engineering JournalCondensed matter physics2019  Visit URL
Mechanistic Studies of [AlCp*]4 CombustionInorganic chemistrymolecular decomposition of Al-nanoclusters2018  Visit URL
The role of reducing agents in the nucleation and growth of Al metalloid clusters: Ab initio molecular dynamics study AIP Conference Proceedingsnucleation of molecular clusters2018  Visit URL
Modeling the stability and growth of metalloid clusters for energetic materialsJ. Phys.: Conf. Ser.Explosives Oxidation2017  Visit URL
A temperature- mapping molecular sensor for polyurethane-based elastomersApplied Physics LetterBallistics2016  Visit URL
Elucidation of the Fe(III) gallate struc- ture in historical iron gall inkAnalytical ChemistryStructural Analysis2016  Visit URL
Growth of metalloid aluminum clusters on graphene vacanciesThe Journal of Chemical PhysicsComputational molecular dynamics2016  Visit URL
Ab initio metadynamics simulations of oxygen/ligand interactions in organoaluminum clustersThe Journal of Chemical PhysicsComputational molecular dynamics2014  Visit URL
Ab initio study of ZnSe and CdTe semiconductor quantum dotsPhysica E: Low-dimensional Systems and NanostructuresQuantum dots2014  Visit URL
Electronic property modification of single-wall carbon nanotubes by encapsulation of sulfur-terminated graphene nanoribbonssmall.nano.microNanotubes2014  Visit URL
High strain-rate response of spiropyran mechanophores in PMMA.Journal of Polymer Science Part B: Polymer PhysicsSolids response2014  Visit URL
Oxidation of ligand-protected aluminum clusters: an ab-initio molecular dynamics studyThe Journal of Chemical PhysicsOxidation of nanoclusters2014  Visit URL
Predicting solubility of military, homemade, and green explosives in pure and saline water using COSMO-RSPropellant, Explosives, PyrotechnicsExplosives detection2014  Visit URL
Quantum molecular dynamics simulations of the oxidation of aluminum-cyclopentadienyl clustersJ. Phys.: Conf. Ser.Nanoclusters2014  Visit URL
The role of equilibrium volume and magnetism on the stability of iron phases at high pressuresJ Phys Condens Matter.Theoretical high pressure2014  Visit URL
Adsorption of 2,4,6-trinitrotoluene on the ZnO (21¯1¯0 ) surface: A density functional theory study of the detection mechanism of ZnO nanowire chemiresistorsApplied Physics LetterExplosives detection2013  Visit URL
Predicting Temperature-Dependent Solid Vapor Pressures of Explosives and Related Compounds Using a Quantum Mechanical Continuum Solvation ModelThe Journal of Physical Chemistry AExplosives detection2013  Visit URL
Adsorption of ethane, ethylene, propane, and propylene on a magnesium-based metal organic framework.LangmuirMetal-Organic Frameworks2011  Visit URL
Kinetic separation of carbon dioxide and methane on a copper metal–organic frameworkJournal of Colloid and Interface ScienceMetal-Organic Frameworks2011  Visit URL