Adsorption of alkali and alkaline earth ions on nanocages using density functional theory

Theoretical investigation of X12O12 (X = Be, Mg, and Ca) in sensing CH2N2: A DFT study

(2021) Mohsen Doust Mohammadi et al.   Computational and Theoretical Chemistry

Enhancing the absorption of 1-chloro-1,2,2,2-tetrafluoroethane on carbon nanotubes: an ab initio study

(2021) MOHSEN DOUST MOHAMMADI et al.   BULLETIN OF MATERIALS SCIENCE

The Adsorption of 1-Chloro-1,2,2,2-Tetrafluoroethane Onto the Pristine, Al-, and Ga-Doped Boron Nitride Nanosheet

(2021) Mohsen Doust Mohammadi et al.   Iranian Journal of Science and Technology Transaction A-Science

Theoretical exploration of third-order nonlinear optical properties of black phosphorus quantum dots doped with alkali and alkaline-earth metal atoms

(2021) Na Hou et al.   JOURNAL OF MOLECULAR LIQUIDS

Bandgap engineering in armchair graphene nanoribbon of zigzag-armchair-zigzag based Nano-FET: A DFT investigation

(2020) Sukhbir Singh et al.   PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES

Chitosan, magnetite, silicon dioxide, and graphene oxide nanocomposites: Synthesis, characterization, efficiency as cisplatin drug delivery, and DFT calculations

(2020) Ahmed S. Abdel-Bary et al.   INTERNATIONAL JOURNAL OF BIOLOGICAL MACROMOLECULES

The adsorption of chlorofluoromethane on pristine, and Al- and Ga-doped boron nitride nanosheets: a DFT, NBO, and QTAIM study

(2020) Mohsen Doust Mohammadi et al.   JOURNAL OF MOLECULAR MODELING

The adsorption of chlorofluoromethane on pristine and Ge-doped silicon carbide nanotube: a PBC-DFT, NBO, and QTAIM study

(2020) Mohsen Doust Mohammadi et al.   MOLECULAR SIMULATION

The adsorption of bromochlorodifluoromethane on pristine and Ge-doped silicon carbide nanotube: a PBC-DFT, NBO, and QTAIM study

(2020) Mohsen Doust Mohammadi et al.   STRUCTURAL CHEMISTRY

The Adsorption of Chlorofluoromethane on Pristine, Al‐, Ga‐, P‐, and As‐doped Boron Nitride Nanotubes: A PBC‐DFT, NBO, and QTAIM Study

(2020) Mohsen Doust Mohammadi et al.   ChemistrySelect

Adsorption of 1-chloro-1,2,2,2-tetrafluoroethane on pristine, Al, Ga-doped boron nitride nanotubes: a study involving PBC-DFT, NBO analysis, and QTAIM

(2020) Mohsen Doust Mohammadi et al.   Canadian Journal of Chemistry

Nanofilter platform based on functionalized carbon nanotubes for adsorption and elimination of Acrolein, a toxicant in cigarette smoke

(2018) Mehdi Yoosefian et al.   APPLIED SURFACE SCIENCE

Alkali (Li, K and Na) and alkali-earth (Be, Ca and Mg) adatoms on SiC single layer

(2018) Rogério J. Baierle et al.   APPLIED SURFACE SCIENCE

The adsorption of bromomethane onto the exterior surface of aluminum nitride, boron nitride, carbon, and silicon carbide nanotubes: A PBC-DFT, NBO, and QTAIM study

(2018) Mohsen Doust Mohammadi et al.   Computational and Theoretical Chemistry

The M12N12(M  =  Al, Ga) clusters as potential sensors for NO, NO2and HCN detection

(2017) Hongling Cui et al.   Materials Research Express

Theoretical assessment of the electro-optical features of the group III nitrides (B12N12, Al12N12 and Ga12N12) and group IV carbides (C24, Si12C12 and Ge12C12) nanoclusters encapsulated with alkali metals (Li, Na and K)

(2016) Elham Tahmasebi et al.   APPLIED SURFACE SCIENCE

A comparative density functional theory study of guanine chemisorption on Al 12 N 12 , Al 12 P 12 , B 12 N 12 , and B 12 P 12 nano-cages

(2016) Ali Shokuhi Rad et al.   JOURNAL OF ALLOYS AND COMPOUNDS

Ni adsorption on Al 12 P 12 nano-cage: A DFT study

(2016) Ali Shokuhi Rad et al.   JOURNAL OF ALLOYS AND COMPOUNDS

Adsorption of alkali and alkaline earth metal atoms and dimers on monolayer germanium carbide

(2016) Aytaç Gürhan Gökçe et al.   PHILOSOPHICAL MAGAZINE

The influence of alkali metals (Li, Na and K) interaction with Be12O12 and Mg12O12 nanoclusters on their structural, electronic and nonlinear optical properties: A theoretical study

(2015) Ehsan Shakerzdeh et al.   SYNTHETIC METALS

A computational study of adenine, uracil, and cytosine adsorption upon AlN and BN nano-cages

(2014) Mohammad T. Baei et al.   PHYSICA B-CONDENSED MATTER

The structure and electronic properties of (GaAs)n and Al/In-doped (GaAs)n (n=2–20) clusters

(2014) Zeru Syum et al.   Computational and Theoretical Chemistry

Investigation on structural, electronic, and magnetic properties of Mn-doped Ga12N12 clusters

(2013) Pengfei Lu et al.   JOURNAL OF MATERIALS SCIENCE

Bioengineered Tunable Memristor Based on Protein Nanocage

(2013) Fanben Meng et al.   Small

Quantum chemical study of fluorinated AlN nano-cage

(2012) Javad Beheshtian et al.   APPLIED SURFACE SCIENCE

Theoretical Description of Substituent Effects in 2,4-Pentanedione: AIM, NBO, and NMR Study

(2012) Heidar Raissi et al.   BULLETIN OF THE CHEMICAL SOCIETY OF JAPAN

Selective function of Al12N12 nano-cage towards NO and CO molecules

(2012) Javad Beheshtian et al.   COMPUTATIONAL MATERIALS SCIENCE

Quantitative analysis of molecular surface based on improved Marching Tetrahedra algorithm

(2012) Tian Lu et al.   JOURNAL OF MOLECULAR GRAPHICS & MODELLING

Memristive devices for computing

(2012) J. Joshua Yang et al.   Nature Nanotechnology

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

(2012) Heidar Raissi et al.   STRUCTURAL CHEMISTRY

Electronic structures, intramolecular interactions, and aromaticity of substituted 1-(2-iminoethylidene) silan amine: a density functional study

(2012) Heidar Raissi et al.   STRUCTURAL CHEMISTRY

Hydrogen bond studies in substituted imino-acetaldehyde oxime

(2012) Heidar Raissi et al.   Computational and Theoretical Chemistry

Theoretical study of hydrogen adsorption on the B12P12 fullerene-like nanocluster

(2011) Javad Beheshtian et al.   COMPUTATIONAL MATERIALS SCIENCE

Comprehensive study of the interaction between hydrogen halides and methanol derivatives

(2011) Heidar Raissi et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

NCIPLOT: A Program for Plotting Noncovalent Interaction Regions

(2011) Julia Contreras-García et al.   Journal of Chemical Theory and Computation

Effect of the damping function in dispersion corrected density functional theory

(2011) Stefan Grimme et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Multiwfn: A multifunctional wavefunction analyzer

(2011) Tian Lu et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

A comparative study on the B12N12, Al12N12, B12P12 and Al12P12 fullerene-like cages

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

Molecular Model with Quantum Mechanical Bonding Information

(2011) Hugo J. Bohórquez et al.   JOURNAL OF PHYSICAL CHEMISTRY A

A Nanocage for Nanomedicine: Polyhedral Oligomeric Silsesquioxane (POSS)

(2011) Hossein Ghanbari et al.   MACROMOLECULAR RAPID COMMUNICATIONS

Conformational study of the (z)-[(2-iminoethylidone)silyl]amine at the MP2, DFT and G2MP2 levels

(2011) Heidar Raissi et al.   Computational and Theoretical Chemistry

Substituent effect on structure, electron density, and intramolecular hydrogen bonding in nitroso-oxime methane

(2010) Mehdi Yoosefian et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Structural, energetic, and electronic properties of hydrogenated aluminum arsenide clusters

(2010) Ling Guo   JOURNAL OF NANOPARTICLE RESEARCH

Revealing Noncovalent Interactions

(2010) Erin R. Johnson et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Minimally augmented Karlsruhe basis sets

(2010) Jingjing Zheng et al.   THEORETICAL CHEMISTRY ACCOUNTS

Electronic and magnetic properties of manganese and iron-doped GanAsn nanocages (n=7–12)

(2008) Jianguang Wang et al.   JOURNAL OF CHEMICAL PHYSICS

Long-range corrected hybrid density functionals with damped atom–atom dispersion corrections

(2008) Jeng-Da Chai et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

cclib: A library for package-independent computational chemistry algorithms

(2007) Noel M. O'boyle et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY