Zinc oxide nanotubes: An ab initio investigation of their structural, vibrational, elastic, and dielectric properties

The vibration properties of the (n,0) boron nitride nanotubes from ab initio quantum chemical simulations

(2013) A. Erba et al.   JOURNAL OF CHEMICAL PHYSICS

The vibrational spectrum of CaCO3 aragonite: A combined experimental and quantum-mechanical investigation

(2013) Cédric Carteret et al.   JOURNAL OF CHEMICAL PHYSICS

Optical and Bio-Sensing Characteristics of ZnO Nanotubes Grown by Hydrothermal Method

(2012) T. Rakshit et al.   JOURNAL OF NANOSCIENCE AND NANOTECHNOLOGY

Enhanced wettability performance of ultrathin ZnO nanotubes by coupling morphology and size effects

(2012) Peihua Yang et al.   Nanoscale

Direct electrical junction formation of highly vertical aligned zinc oxide nanorods

(2011) Tae Il Lee et al.   CHEMICAL COMMUNICATIONS

Vibrational contribution to static and dynamic (Hyper)polarizabilities of zigzag BN nanotubes calculated by the finite field nuclear relaxation method

(2011) Matteo Ferrabone et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Electric field polarization in conventional density functional theory: From quasilinear to two-dimensional and three-dimensional extended systems

(2011) Bernard Kirtman et al.   JOURNAL OF CHEMICAL PHYSICS

The First and Second Static Electronic Hyperpolarizabilities of Zigzag Boron Nitride Nanotubes. An ab Initio Approach through the Coupled Perturbed Kohn–Sham Scheme

(2011) Roberto Orlando et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Properties of Carbon Nanotubes: An ab Initio Study Using Large Gaussian Basis Sets and Various DFT Functionals

(2011) Raffaella Demichelis et al.   Journal of Physical Chemistry C

Polarizability and hyperpolarizability of BN zigzag nanotubes calculated by the coupled perturbed Kohn-Sham scheme

(2011) Matteo Ferrabone et al.   PHYSICAL REVIEW B

J-ICE: a newJmolinterface for handling and visualizing crystallographic and electronic properties

(2010) Pieremanuele Canepa et al.   JOURNAL OF APPLIED CRYSTALLOGRAPHY

Synthesis of ZnO nanotubes and nanotube-nanorod hybrid hexagonal networks using a hexagonally close-packed colloidal monolayer template

(2010) Yong Bum Pyun et al.   JOURNAL OF MATERIALS CHEMISTRY

Structure and energetics of imogolite: a quantum mechanical ab initio study with B3LYP hybrid functional

(2010) Raffaella Demichelis et al.   JOURNAL OF MATERIALS CHEMISTRY

Solution synthesis of one-dimensional ZnO nanomaterials and their applications

(2010) Benjamin Weintraub et al.   Nanoscale

ZnO nanotube-based dye-sensitized solar cell and its application in self-powered devices

(2010) Jingbin Han et al.   NANOTECHNOLOGY

Ab-initio calculation of elastic constants of crystalline systems with the CRYSTAL code

(2009) W.F. Perger et al.   COMPUTER PHYSICS COMMUNICATIONS

Single-layered chrysotile nanotubes: A quantum mechanical ab initio simulation

(2009) Philippe D’Arco et al.   JOURNAL OF CHEMICAL PHYSICS

Periodic density functional theory and local-MP2 study of the librational modes of Ice XI

(2009) Alessandro Erba et al.   JOURNAL OF CHEMICAL PHYSICS

On the use of symmetry in theab initioquantum mechanical simulation of nanotubes and related materials

(2009) Yves Noel et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

ZnO Nanotubes Grown at Low Temperature Using Ga as Catalysts and Their Enhanced Photocatalytic Activities

(2009) Joonho Bae et al.   Journal of Physical Chemistry C

Direct growth of enclosed ZnO nanotubes

(2009) Bin Liu et al.   Nano Research

Controlled synthesis of oriented single-crystal ZnO nanotube arrays on transparent conductive substrates

(2008) Guang-Wei She et al.   APPLIED PHYSICS LETTERS

Growth and spectral analysis of ZnO nanotubes

(2008) C. X. Xu et al.   JOURNAL OF APPLIED PHYSICS

Coupled perturbed Hartree-Fock for periodic systems: The role of symmetry and related computational aspects

(2008) Mauro Ferrero et al.   JOURNAL OF CHEMICAL PHYSICS

The calculation of static polarizabilities of 1-3D periodic compounds. the implementation in the crystal code

(2008) Mauro Ferrero et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Ab initiosimulation of the IR spectra of pyrope, grossular, and andradite

(2008) C. M. Zicovich-Wilson et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

First-principles study of the size-dependent structural and electronic properties of thick-walled ZnO nanotubes

(2008) Hu Xu et al.   SOLID STATE COMMUNICATIONS

First principles study of the band structure and dielectric function of (6,6) single-walled zinc oxide nanotube

(2007) Yuliang Mao et al.   PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES