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Adsorption of Ethane, Ethylene, Propane, and Propylene on a Magnesium-Based Metal–Organic Framework

Langmuir, 2011-11, Vol.27 (22), p.13554-13562

2011

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Oxidation of ligand-protected aluminum clusters: an ab initio molecular dynamics study

The Journal of chemical physics, 2014-03, Vol.140 (10), p.104313-104313

2014

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Ab initio metadynamics simulations of oxygen/ligand interactions in organoaluminum clusters

The Journal of chemical physics, 2014-10, Vol.141 (14), p.144304-144304

2014

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Modeling the stability and growth of metalloid clusters for energetic materials

AIP Conference Proceedings, 2017, Vol.1793 (1)

2017

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Kinetic separation of carbon dioxide and methane on a copper metal–organic framework

Journal of colloid and interface science, 2011-05, Vol.357 (2), p.504-509

2011

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Coexistence of superparamagnetism and spin-glass like behavior in zinc-substituted cobalt ferrite nanoparticles

Applied physics. A, Materials science & processing, 2020-07, Vol.126 (7), Article 512

2020

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Growth of metalloid aluminum clusters on graphene vacancies

The Journal of chemical physics, 2016-01, Vol.144 (2), p.024703-024703

2016

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High strain-rate response of spiropyran mechanophores in PMMA

Journal of polymer science. Part B, Polymer physics, 2014-10, Vol.52 (20), p.1347-1356

2014

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Magnetic ground state of NiCl2/Br2 monolayers encapsulated in UiO-67 MOF, effect of partially filled pores: Ab-initio and Monte Carlo theoretical study

Journal of magnetism and magnetic materials, 2023-01, Vol.566, p.170317, Article 170317

2023

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Electronic Property Modification of Single-Walled Carbon Nanotubes by Encapsulation of Sulfur-Terminated Graphene Nanoribbons

Small (Weinheim an der Bergstrasse, Germany), 2014-12, Vol.10 (24), p.5077-5086

2014

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A calcium-based microporous metal-organic framework for efficient adsorption separation of light hydrocarbons

Chemical engineering journal (Lausanne, Switzerland : 1996), 2019-02, Vol.358, p.446-455

2019

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The role of reducing agents in the nucleation and growth of Al metalloid clusters: Ab initio molecular dynamics study

AIP Conference Proceedings, 2018, Vol.1979 (1)

2018

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Stoichiometric and reduced ceria surfaces: Atomic structure, energetics and electron localization

Computational and theoretical chemistry, 2023-07, Vol.1225, p.114157, Article 114157

2023

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Elucidation of the Fe(III) Gallate Structure in Historical Iron Gall Ink

Analytical chemistry (Washington), 2016-05, Vol.88 (10), p.5152-5158

2016

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Adsorption of 2,4,6-trinitrotoluene on the ZnO (21¯1¯) surface: A density functional theory study of the detection mechanism of ZnO nanowire chemiresistors

Applied physics letters, 2013-10, Vol.103 (17)

2013

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Predicting Temperature-Dependent Solid Vapor Pressures of Explosives and Related Compounds Using a Quantum Mechanical Continuum Solvation Model

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2013-03, Vol.117 (9), p.2035-2043

2013

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Structural and bonding properties of small hydrocarbons inside Ca(squarate)-metal organic framework: ab-initio study

Journal of physics communications, 2022-04, Vol.6 (4), p.45001

2022

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Predicting Solubility of Military, Homemade, and Green Explosives in Pure and Saline Water using COSMO-RS

Propellants, explosives, pyrotechnics, 2014-02, Vol.39 (1), p.79-89

2014

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Mechanistic Studies of [AlCp]4 Combustion

Inorganic chemistry, 2018-07, Vol.57 (14), p.8181-8188

2018

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Quantum molecular dynamics simulations of the oxidation of aluminum-cyclopentadienyl clusters

Journal of physics. Conference series, 2014-01, Vol.500 (17), p.172001-6

2014

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Ab initio study of ZnSe and CdTe semiconductor quantum dots

Physica. E, Low-dimensional systems & nanostructures, 2014-03, Vol.57, p.96-102

2014

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Ab-initio study of the physics and chemistry of metals in planetary core materials and nanomaterials at relevant thermodynamics conditions

Alnemrat, Sufian

2012

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Adsorption of Ethane, Ethylene, Propane, and Propylene on a Magnesium-Based Metal–Organic Framework

Oxidation of ligand-protected aluminum clusters: an ab initio molecular dynamics study

Ab initio metadynamics simulations of oxygen/ligand interactions in organoaluminum clusters

Modeling the stability and growth of metalloid clusters for energetic materials

Kinetic separation of carbon dioxide and methane on a copper metal–organic framework

Coexistence of superparamagnetism and spin-glass like behavior in zinc-substituted cobalt ferrite nanoparticles

Growth of metalloid aluminum clusters on graphene vacancies

High strain-rate response of spiropyran mechanophores in PMMA

Magnetic ground state of NiCl2/Br2 monolayers encapsulated in UiO-67 MOF, effect of partially filled pores: Ab-initio and Monte Carlo theoretical study

Electronic Property Modification of Single-Walled Carbon Nanotubes by Encapsulation of Sulfur-Terminated Graphene Nanoribbons

A calcium-based microporous metal-organic framework for efficient adsorption separation of light hydrocarbons

The role of reducing agents in the nucleation and growth of Al metalloid clusters: Ab initio molecular dynamics study

Stoichiometric and reduced ceria surfaces: Atomic structure, energetics and electron localization

Elucidation of the Fe(III) Gallate Structure in Historical Iron Gall Ink

Adsorption of 2,4,6-trinitrotoluene on the ZnO (21¯1¯) surface: A density functional theory study of the detection mechanism of ZnO nanowire chemiresistors

Predicting Temperature-Dependent Solid Vapor Pressures of Explosives and Related Compounds Using a Quantum Mechanical Continuum Solvation Model

Structural and bonding properties of small hydrocarbons inside Ca(squarate)-metal organic framework: ab-initio study

Predicting Solubility of Military, Homemade, and Green Explosives in Pure and Saline Water using COSMO-RS

Mechanistic Studies of [AlCp]4 Combustion

Quantum molecular dynamics simulations of the oxidation of aluminum-cyclopentadienyl clusters

Ab initio study of ZnSe and CdTe semiconductor quantum dots

Ab-initio study of the physics and chemistry of metals in planetary core materials and nanomaterials at relevant thermodynamics conditions

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