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Yi Lin et al.
NANOSCALE (2012)
Properties of Carbon Nanotubes: An ab Initio Study Using Large Gaussian Basis Sets and Various DFT Functionals
Raffaella Demichelis et al.
JOURNAL OF PHYSICAL CHEMISTRY C (2011)
Sensitivity of Boron Nitride Nanotubes toward Biomolecules of Different Polarities
Saikat Mukhopadhyay et al.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2011)
Periodic ab initio estimates of the dispersive interaction between molecular nitrogen and a monolayer of hexagonal BN
M. Halo et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2011)
Ab initio theoretical study of non-covalent adsorption of aromatic molecules on boron nitride nanotubes
Yu Zhao et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2011)
Adsorption of DNA/RNA nucleobases on hexagonal boron nitride sheet: an ab initio study
Qing Lin et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2011)
Noncovalent Functionalization of Boron Nitride Nanotubes with Poly(p-phenylene-ethynylene)s and Polythiophene
Singaravelu Velayudham et al.
ACS APPLIED MATERIALS & INTERFACES (2010)
Noncovalent Functionalization of BN Nanotubes with Perylene Derivative Molecules: An ab Initio Study
Gaoyang Gou et al.
ACS NANO (2010)
Boron Nitride Nanotubes and Nanosheets
Dmitri Golberg et al.
ACS NANO (2010)
Theoretical study of noncovalent functionalization of BN nanotubes by various aromatic molecules
Jing-xiang Zhao et al.
DIAMOND AND RELATED MATERIALS (2010)
Structure and energetics of imogolite: a quantum mechanical ab initio study with B3LYP hybrid functional
Raffaella Demichelis et al.
JOURNAL OF MATERIALS CHEMISTRY (2010)
Anatase(001) 3 ML Nanotubes, The First TiO2 Nanotube With Negative Strain Energies: A DFT Prediction
Anna Maria Ferrari et al.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2010)
Theoretical study of physisorption of nucleobases on boron nitride nanotubes: a new class of hybrid nano-biomaterials
Saikat Mukhopadhyay et al.
NANOTECHNOLOGY (2010)
Physisorption of aromatic organic contaminants at the surface of hydrophobic/hydrophilic silica geosorbents: a B3LYP-D modeling study
Albert Rimola et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2010)
Large-Scale Fabrication of Boron Nitride Nanosheets and Their Utilization in Polymeric Composites with Improved Thermal and Mechanical Properties
Chunyi Zhi et al.
ADVANCED MATERIALS (2009)
Electronic Structure of Si-Doped BN Nanotubes Using X-ray Photoelectron Spectroscopy and First-Principles Calculation
Yong Jae Cho et al.
CHEMISTRY OF MATERIALS (2009)
The Nature of Radiative Transitions in O-Doped Boron Nitride Nanotubes
Gaoyang Gou et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2009)
Tunable Ferromagnetic Spin Ordering in Boron Nitride Nanotubes with Topological Fluorine Adsorption
Zhuhua Zhang et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2009)
Water Adsorption on the Stoichiometric (001) and (010) Surfaces of Hydroxyapatite: A Periodic B3LYP Study
Marta Corno et al.
LANGMUIR (2009)
Superhydrophobicity of Boron Nitride Nanotubes Grown on Silicon Substrates
Chee Huei Lee et al.
LANGMUIR (2009)
Understanding effects of molecular adsorption at a single-wall boron nitride nanotube interface from density functional theory calculations
B. Akdim et al.
NANOTECHNOLOGY (2009)
Adsorption of formaldehyde molecule on the pristine and silicon-doped boron nitride nanotubes
Ruoxi Wang et al.
CHEMICAL PHYSICS LETTERS (2008)
B3LYP augmented with an empirical dispersion term (B3LYP-D*) as applied to molecular crystals
Bartolomeo Civalleri et al.
CRYSTENGCOMM (2008)
Tunable bandgap structures of two-dimensional boron nitride
Jin Li et al.
JOURNAL OF APPLIED PHYSICS (2008)
Aqueous noncovalent functionalization and controlled near-surface carbon doping of multiwalled boron nitride nanotubes
Wenlong Wang et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2008)
Electron Emission Originated from Free-Electron-like States of Alkali-Doped Boron-Nitride Nanotubes
Binghai Yan et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2008)
Transformation from chemisorption to physisorption with tube diameter and gas concentration:: Computational studies on NH3 adsorption in BN nanotubes
Yafei Li et al.
JOURNAL OF CHEMICAL PHYSICS (2007)
Adsorption and surface reactivity on single-walled boron nitride nanotubes containing stone-wales defects
Wei An et al.
JOURNAL OF PHYSICAL CHEMISTRY C (2007)
Boron nitride nanotubes
Dmitri Golberg et al.
ADVANCED MATERIALS (2007)
Functionalization and solubilization of BN nanotubes by interaction with Lewis bases
Shrinwantu Pal et al.
JOURNAL OF MATERIALS CHEMISTRY (2007)
Atomic and electronic structures of fluorinated BN nanotubes: Computational study
Zhen Zhou et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2006)
Semiempirical GGA-type density functional constructed with a long-range dispersion correction
Stefan Grimme
JOURNAL OF COMPUTATIONAL CHEMISTRY (2006)
Chemical functionalization of boron-nitride nanotubes with NH3 and amino functional groups
Xiaojun Wu et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2006)
Interaction of glycine with isolated hydroxyl groups at the silica surface: First principles B3LYP periodic simulation
Albert Rimola et al.
LANGMUIR (2006)
The structure and electronic property of BN nanotube
Jian-Feng Jia et al.
PHYSICA B-CONDENSED MATTER (2006)
Measurement of wetting properties of individual boron nitride nanotubes with the Wilhelmy method using a nanotube-based force sensor
K Yum et al.
NANO LETTERS (2006)
Electronic structure and bonding in hexagonal boron nitride
N Ooi et al.
JOURNAL OF PHYSICS-CONDENSED MATTER (2006)
Perfectly dissolved boron nitride nanotubes due to polymer wrapping
CY Zhi et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2005)
Structural characterizations and electronic properties of boron nitride nanotube crystalline bundles
FW Zheng et al.
JOURNAL OF CHEMICAL PHYSICS (2005)
Two-dimensional atomic crystals
KS Novoselov et al.
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA (2005)
Covalent functionalization: Towards soluble multiwalled boron nitride nanotubes
CY Zhi et al.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2005)
Solubilization of boron nitride nanotubes
SY Xie et al.
CHEMICAL COMMUNICATIONS (2005)
Tuning the electronic properties of boron nitride nanotubes with transverse electric fields: A giant dc Stark effect
KH Khoo et al.
PHYSICAL REVIEW B (2004)
Analytical Hartree-Fock gradients with respect to the cell parameter for systems periodic in three dimensions
K Doll et al.
THEORETICAL CHEMISTRY ACCOUNTS (2004)
Band gap modification of single-walled carbon nanotube and boron nitride nanotube under a transverse electric field
CW Chen et al.
NANOTECHNOLOGY (2004)
Syntheses and properties of B-C-N and BN nanostructures
RZ Ma et al.
PHILOSOPHICAL TRANSACTIONS OF THE ROYAL SOCIETY A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES (2004)
Theoretical study of native defects in BN nanotubes
TM Schmidt et al.
PHYSICAL REVIEW B (2003)
Characterization of surface electrostatic potentials of some (5,5) and (n,1) carbon and boron/nitrogen model nanotubes
Z Peralta-Inga et al.
NANO LETTERS (2003)
Implementation of analytical Hartree-Fock gradients for periodic systems
K Doll
COMPUTER PHYSICS COMMUNICATIONS (2001)