Cover Image

DFT Theoretical Calculation of the Site Selectivity of Dihydroxylated (5, 0) Zigzag Carbon Nanotube

Fuente: Zenodo

Saved in:

Bibliographic Details
Main Authors:	Mostaanzadeh, H., Abbasi, A., Honarmand, E.
Format:	Recurso digital
Language:	English
Published:	Zenodo 2017
Subjects:	ab initio calculation carbon nanotube hydroxyl functionalization site selectivity
Online Access:	Acceder al recurso
Tags:	Add Tag No Tags, Be the first to tag this record!

Similar Items

Why ferroelectricity? synchrotron radiation and ab initio answers
by: F. Espinosa
Published: (2007)

Calculation of the lattice energy and the energy gap of the magnetic semiconductor MnGa2Se4 using Hartree-Fock and density functional theory methods
by: L. Romero
Published: (2016)

Magnetic properties of Fe nanoclusters: ab initio calculations of FeN, N = 9, 15, 27, 51, and 59
by: G. López
Published: (2006)

First-principles study of the structural, electronic, and elastic properties of Sc2SiX (X=C, N)
by: M Mebrek
Published: (2021)

Preprint of "BEST-CSP benchmark study of polymorphs I and II of sulfamerazine and the perils of polytype polymorphs"
by: Červinka, Ctirad, et al.
Published: (2025)

A comparative ab initio Study of the Isomerizations and Hydrolyses of neutral and anionic M-Pyrophosphate Complexes, with M = Ca, Zn
by: William J. McCarthy
Published: (2002)

Molecular and multiscale modeling: Review on the theories and applications in chemical engineering
by: Giovanni Morales Medina
Published: (2009)

Ethane Internal Rotation -Vibrational Hamiltonian
by: David Ricardo Hidalgo Olguín
Published: (2008)

Carbon Nanotubes: A Novel Cargo System for Drug Delivery and Targeting
by: Sukhvir Kaur, Dr. Neha Srivastava*, Imran Rashid, Chetan Thakur
Published: (2025)

Estructura electrónica del compuesto intermetálico CeFeGe3
by: E. Chigo Anota
Published: (2003)

Covalent anion of Li(HF)3 - system. An ab initio study
by: A. F. Jalbout
Published: (2007)

Substituent and Solvent Effects on the Electronic and Structural Properties of Silacyclopropylidenoids
by: Cem Burak Yildiz
Published: (2015)

Microscopic Structure of Nickel-Dopant Centers in Diamond
by: R. Larico
Published: (2006)

Cálculo de primeros principios de las propiedades electrónicas de nitruros del grupo III-V
by: J. Arriaga
Published: (2004)

Ab Initio Study and Hydrogen Bonding Calculations of Nitrogen and Carbon Chemical Shifts in Serine-Water Complexes
by: Majid Monajjemi
Published: (2005)

La aproximación LDA+U en la teoría DFT
by: J. F. Rivas Silva
Published: (2004)

An Investigation of the Dispersion Forces in Weakly Bound Complexes Using Quantum Chemical and Multipole Expansion Methods
by: Wagner B. de Almeida
Published: (2005)

Ab Initio Calculation of the Dynamical Properties of PPP and PPV
by: H. W. Leite Alves
Published: (2006)

Theoretical Prediction of Structural, Elastic and Electronic Properties of M 5 Si 3 (M=Ti, Zr) Compounds
by: T. Chihi
Published: (2015)

Carbon Nitride Nanotube as a Chemical Sensor for Melamine: A Theoretical Study
by: Reza Moradi
Published: (2016)

Ab-initio investigation of dissociative electron attachment to halogenated hydrocarbons on the ice surface
by: Auburger, Philipp
Published: (2025)

Ab initio calculation of structural and electronic properties of AlxGa1-xN and InxGa1-xN alloys
by: E. López-Apreza
Published: (2010)

Catalytic activity of MoS2 nanotubes in the hydrodesulphurization reaction of dibenzothiophene
by: F. Leonard-Deepak
Published: (2011)

Electronic band structure of the CdTe C(2 × 2) reconstructed surface: ab initio study in terms of the slab size
by: D. Olgu´n
Published: (2007)

ELECTRON ANGULAR DISTRIBUTIONS IN DISSOCIATIVE PHOTOIONIZATION OF THE HYDROGEN MOLECULE
by: Jhon F. Pérez-Torres
Published: (2009)

A Quantum Mechanical Analysis of the Electronic Response of BN Nanocluster to Formaldehyde
by: Vahid Vahabi
Published: (2016)

Inverse Photoemission Spectroscopy of Multiwall Carbon Nanotubes
by: Samuel Hevia
Published: (2006)

Transparent conductive carbon nanotube films
by: S. Muhl
Published: (2017)

von Neumann Entropies Analysis in Hilbert Space for the Dissociation Processes of Homonuclear and Heteronuclear Diatomic Molecules
by: Nelson Flores Gallegos
Published: (2008)

Effect of Multiwalled Carbon Nanotubes on the Properties of PMMA/PEO Blends
by: Khalid Saeed
Published: (2014)

Electronic Transport Through a Single-Wall Carbon Nanotube with a Magnetic Impurity
by: T. Lobo
Published: (2006)

Schottky Diodes Based on Polyaniline/Multi-Walled Carbon Nanotube Composites
by: A. Hajibadali
Published: (2015)

Potencial risks of nanoparticles
by: Tamara FORBE
Published: (2011)

Fluid-structure study of a polymeric coating reinforced with carbon nanotubes (CNT) for potential application in stents
by: Jairo Pérez-Arrieta
Published: (2019)

Analyzing the dispersion of carbon nanotubes solution for use in Portland cement concrete
by: C. G. N. Marcondes
Published: (2016)

Water Production Rate in Comets
by: Pedro Ignacio Deaza Rincón
Published: (2018)

Effects of a State Mandated Policy (Site-Based Councils) and of Potential Role Incumbents on Teacher Screening Decisions in High and Low Performing Schools
by: I. Phillip Young
Published: (2006)

Magnetic Field Effects of Double-Walled Carbon Nanotubes
by: M. S. Ferreira
Published: (2006)

Next Nanotechnology
Published: (2024)

Carbon Trends
Published: (2021)