The analysis of electronic structures, adsorption properties, NBO, QTAIM and NMR parameters of the adsorbed hydrogen sulfide on various sites of the outer surface of aluminum phosphide nanotube: a DFT study

Immunosuppressive agent leflunomide: A SWNTs-immobilized dihydroortate dehydrogenase inhibitory effect and computational study of its adsorption properties on zigzag single walled (6,0) carbon and boron nitride nanotubes as controlled drug delivery devices

(2014) Heidar Raissi et al.   EUROPEAN JOURNAL OF PHARMACEUTICAL SCIENCES

DFT-based reactivity study of (5,5) armchair boron nitride nanotube (BNNT)

(2013) Soumen Saha et al.   CHEMICAL PHYSICS LETTERS

Understanding the Interaction of Nucleobases with Chiral Semiconducting Single-Walled Carbon Nanotubes: An Alternative Theoretical Approach Based on Density Functional Reactivity Theory

(2013) Amrit Sarmah et al.   Journal of Physical Chemistry C

A theoretical study of the adsorption behavior of N2O on single-walled AlN and AlP nanotubes

(2013) Alireza Soltani et al.   SUPERLATTICES AND MICROSTRUCTURES

Open and capped (5,5) armchair SWCNTs: A comparative study of DFT-based reactivity descriptors

(2012) Soumen Saha et al.   CHEMICAL PHYSICS LETTERS

Electronic sensor for sulfide dioxide based on AlN nanotubes: a computational study

(2012) Javad Beheshtian et al.   JOURNAL OF MOLECULAR MODELING

Surface Reactivity for Chlorination on Chlorinated (5,5) Armchair SWCNT: A Computational Approach

(2012) Soumen Saha et al.   Journal of Physical Chemistry C

Gallium doped in armchair and zigzag models of boron phosphide nanotubes (BPNTs): A NMR study

(2012) M. Rezaei-Sameti   PHYSICA B-CONDENSED MATTER

A first-principles study of H2S adsorption and dissociation on the AlN nanotube

(2012) Javad Beheshtian et al.   PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES

Ab initio and DFT studies on 1-(thionitrosomethylene) hydrazine: conformers, energies, and intramolecular hydrogen-bond strength

(2012) Heidar Raissi et al.   STRUCTURAL CHEMISTRY

A DFT study on carbon-doping at different sites of (8, 0) boron nitride nanotube

(2012) Mehdi D. Esrafili et al.   STRUCTURAL CHEMISTRY

Theoretical study of CO adsorption on the surface of BN, AlN, BP and AlP nanotubes

(2012) Javad Beheshtian et al.   SURFACE SCIENCE

Ab initio simulations of doped single-walled carbon nanotube sensors

(2011) Jamal A. Talla   CHEMICAL PHYSICS

On the complementarity of comprehensive decomposition analysis of stabilization energy (CDASE) – Scheme and supermolecular approach

(2011) Amrit Sarmah et al.   CHEMICAL PHYSICS

The H2 dissociation on the BN, AlN, BP and AlP nanotubes: a comparative study

(2011) Javad Beheshtian et al.   JOURNAL OF MOLECULAR MODELING

OH-functionalized open-ended armchair single-wall carbon nanotubes (SWCNT) studied by density functional theory

(2011) Elżbieta Chełmecka et al.   JOURNAL OF MOLECULAR MODELING

Energetics and Mechanism for H2S Adsorption by Ceria-Lanthanide Mixed Oxides: Implications for the Desulfurization of Biomass Gasifier Effluents

(2011) Adam D. Mayernick et al.   Journal of Physical Chemistry C

Computational study of CO and NO adsorption on magnesium oxide nanotubes

(2011) Javad Beheshtian et al.   PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES

A theoretical investigation of the effect of adsorbed NO2 molecules on electronic transport in semiconducting single-walled carbon nanotubes

(2010) Shang-Chieh Hsieh et al.   CARBON

Carbon doped boron phosphide nanotubes: A computational study

(2010) Mahmoud Mirzaei   JOURNAL OF MOLECULAR MODELING

Aluminum phosphide nanotubes: Density functional calculations of aluminum-27 and phosphorus-31 chemical shielding parameters

(2010) Maryam Mirzaei et al.   JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM

DFT study on influence of Si and Ge doping on the chemical shielding tensors in the armchair AlN nanotubes

(2010) M. Rezaei-Sameti   PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES

CDASE—A reliable scheme to explain the reactivity sequence between Diels–Alder pairs

(2010) Soumen Saha et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Chemisorption of NH3 at the open ends of boron nitride nanotubes: a DFT study

(2010) Ali Ahmadi et al.   STRUCTURAL CHEMISTRY

Electronic structure calculations of gas adsorption on boron-doped carbon nanotubes sensitized with tungsten

(2009) Wei An et al.   CHEMICAL PHYSICS LETTERS

Molecular modeling of dissociative and non-dissociative chemisorption of nitrosamine on close-ended and open-ended pristine and Stone-Wales defective (5,5) armchair single-walled carbon nanotubes

(2009) Vithaya Ruangpornvisuti   JOURNAL OF MOLECULAR MODELING

Adsorption of hydrogen on novel Pt-doped BN nanotube: A density functional theory study

(2009) Xi Mao Li et al.   JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM

The Al-doped BN nanotubes: A DFT study

(2009) Mahmoud Mirzaei et al.   JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM

Theoretical Prediction of the N−H and O−H Bonds Cleavage Catalyzed by the Single-Walled Silicon Carbide Nanotube

(2009) Jing-xiang Zhao et al.   Journal of Physical Chemistry C

Zn-Doped Gallium Nitride Nanotubes with Zigzag Morphology

(2009) Xing Xie et al.   Journal of Physical Chemistry C

White-Light-Emitting Diode Based on ZnO Nanotubes

(2009) Honghui Guo et al.   Journal of Physical Chemistry C

A comprehensive decomposition analysis of stabilization energy (CDASE) and its application in locating the rate-determining step of multi-step reactions

(2009) Priyanka Bagaria et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

H-Bonded Complexes of Aniline with HF/F−and Anilide with HF in Terms of Symmetry-Adapted Perturbation, Atoms in Molecules, and Natural Bond Orbitals Theories

(2008) Halina Szatyłowicz et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Thickness-dependent electronic and optical properties of faceted hexagonal aluminum nitride nanotubes

(2008) Karim Rezouali et al.   PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES