相关参考文献
注意:仅列出部分参考文献,下载原文获取全部文献信息。Daubechies wavelets for linear scaling density functional theory
Stephan Mohr et al.
JOURNAL OF CHEMICAL PHYSICS (2014)
Hybrid MPI-OpenMP Parallelism in the ONETEP Linear-Scaling Electronic Structure Code: Application to the Delamination of Cellulose Nanofibrils
Karl A. Wilkinson et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2014)
Direct synthesis of single-walled aminoaluminosilicate nanotubes with enhanced molecular adsorption selectivity
Dun-Yen Kang et al.
NATURE COMMUNICATIONS (2014)
CP2K: atomistic simulations of condensed matter systems
Juerg Hutter et al.
WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE (2014)
Visible-light-driven photodegradation of acetaldehyde gas catalyzed by aluminosilicate nanotubes and Cu(II)-grafted TiO2 composites
Ken-ichi Katsumata et al.
APPLIED CATALYSIS B-ENVIRONMENTAL (2013)
Single-step formation of micron long (OH)3Al2O3Ge(OH) imogolite-like nanotubes
Mohamed-Salah Amara et al.
CHEMICAL COMMUNICATIONS (2013)
Linear-scaling time-dependent density-functional theory in the linear response formalism
T. J. Zuehlsdorff et al.
JOURNAL OF CHEMICAL PHYSICS (2013)
Surface properties of alumino-silicate single-walled nanotubes of the imogolite type
Barbara Bonelli et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2013)
Imogolite-like nanotubes: structure, stability, electronic and mechanical properties of the phosphorous and arsenic derivatives
Luciana Guimaraes et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2013)
Pulay forces from localized orbitals optimized in situ using a psinc basis set
Alvaro Ruiz-Serrano et al.
JOURNAL OF CHEMICAL PHYSICS (2012)
Application of imogolite clay nanotubes in organic-inorganic nanohybrid materials
Wei Ma et al.
JOURNAL OF MATERIALS CHEMISTRY (2012)
CO2 Adsorption on Aluminosilicate Single-Walled Nanotubes of Imogolite Type
Cristina Zanzottera et al.
JOURNAL OF PHYSICAL CHEMISTRY C (2012)
Defect Structures in Aluminosilicate Single-Walled Nanotubes: A Solid-State Nuclear Magnetic Resonance Investigation
G. Ipek Yucelen et al.
JOURNAL OF PHYSICAL CHEMISTRY C (2012)
Physico-Chemical Properties of Imogolite Nanotubes Functionalized on Both External and Internal Surfaces
Cristina Zanzottera et al.
JOURNAL OF PHYSICAL CHEMISTRY C (2012)
Physico-chemical Control over the Single- or Double-Wall Structure of Aluminogermanate Imogolite-like Nanotubes
Antoine Thill et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2012)
Shaping Single-Walled Metal Oxide Nanotubes from Precursors of Controlled Curvature
G. Ipek Yucelen et al.
NANO LETTERS (2012)
O(N) methods in electronic structure calculations
D. R. Bowler et al.
REPORTS ON PROGRESS IN PHYSICS (2012)
Mass Transport through Carbon Nanotube Membranes in Three Different Regimes: Ionic Diffusion and Gas and Liquid Flow
Mainak Majumder et al.
ACS NANO (2011)
Functionalization of Multiwalled Carbon Nanotubes with Cyclic Nitrones for Materials and Composites: Addressing the Role of CNT Sidewall Defects
Giuliano Giambastiani et al.
CHEMISTRY OF MATERIALS (2011)
Single-Walled Aluminosilicate Nanotubes with Organic-Modified Interiors
Dun-Yen Kang et al.
JOURNAL OF PHYSICAL CHEMISTRY C (2011)
Formation of Single-Walled Aluminosilicate Nanotubes from Molecular Precursors and Curved Nanoscale Intermediates
G. Ipek Yucelen et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2011)
Reactions of the inner surface of carbon nanotubes and nanoprotrusion processes imaged at the atomic scale
Thomas W. Chamberlain et al.
NATURE CHEMISTRY (2011)
Synthesis and characterization of hybrid organic/inorganic nanotubes of the imogolite type and their behaviour towards methane adsorption
Ilaria Bottero et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2011)
Growth kinetic of single and double-walled aluminogermanate imogolite-like nanotubes: an experimental and modeling approach
Perrine Maillet et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2011)
Calculating optical absorption spectra for large systems using linear-scaling density functional theory
Laura E. Ratcliff et al.
PHYSICAL REVIEW B (2011)
Accurate ionic forces and geometry optimization in linear-scaling density-functional theory with local orbitals
Nicholas D. M. Hine et al.
PHYSICAL REVIEW B (2011)
Dehydration, Dehydroxylation, and Rehydroxylation of Single-Walled Aluminosilicate Nanotubes
Dun-Yen Kang et al.
ACS NANO (2010)
Current Progress on the Chemical Modification of Carbon Nanotubes
Nikolaos Karousis et al.
CHEMICAL REVIEWS (2010)
Formation and Growth Mechanisms of Imogolite-Like Aluminogermanate Nanotubes
C. Levard et al.
CHEMISTRY OF MATERIALS (2010)
Dispersion and functionalization of carbon nanotubes for polymer-based nanocomposites: A review
Peng-Cheng Ma et al.
COMPOSITES PART A-APPLIED SCIENCE AND MANUFACTURING (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)
Organic functionalisation and characterisation of single-walled carbon nanotubes
Prabhpreet Singh et al.
CHEMICAL SOCIETY REVIEWS (2009)
Ab initio molecular simulations with numeric atom-centered orbitals
Volker Blum et al.
COMPUTER PHYSICS COMMUNICATIONS (2009)
Linear-scaling density-functional theory with tens of thousands of atoms: Expanding the scope and scale of calculations with ONETEP
N. D. M. Hine et al.
COMPUTER PHYSICS COMMUNICATIONS (2009)
First Principles Studies of Fe-Containing Aluminosilicate and Aluminogermanate Nanotubes
Fernando Alvarez-Ramirez
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2009)
Energetic Minimum Structures of Imogolite Nanotubes: A First-Principles Prediction
Mingwen Zhao et al.
JOURNAL OF PHYSICAL CHEMISTRY C (2009)
Hydroxyl vacancies in single-walled aluminosilicate and aluminogermanate nanotubes
Gilberto Teobaldi et al.
JOURNAL OF PHYSICS-CONDENSED MATTER (2009)
Polaronic hole localization and multiple hole binding of acceptors in oxide wide-gap semiconductors
Stephan Lany et al.
PHYSICAL REVIEW B (2009)
Aligned Titania Nanotubes as an Intercalation Anode Material for Hybrid Electrochemical Energy Storage
Da-Wei Wang et al.
ADVANCED FUNCTIONAL MATERIALS (2008)
Preparation and modification of carbon nanotubes: Review of recent advances and applications in catalysis and sensing
Deepa Vairavapandian et al.
ANALYTICA CHIMICA ACTA (2008)
Carbon nanotube surface science
Sherdeep Singh et al.
INTERNATIONAL JOURNAL OF NANOTECHNOLOGY (2008)
The electronic structure of a single-walled aluminosilicate nanotube
Lijuan Li et al.
NANOTECHNOLOGY (2008)
Imogolite nanotubes: Stability, electronic, and mechanical properties
Luciana Guimaraes et al.
ACS NANO (2007)
Achieving plane wave accuracy in linear-scaling density functional theory applied to periodic systems: A case study on crystalline silicon
Chris-Kriton Skylaris et al.
JOURNAL OF CHEMICAL PHYSICS (2007)
Ab initio simulation of the structural and electronic properties of aluminosilicate and aluminogermanate natotubes with imogolite-like structure
Fernando Alvarez-Ramirez
PHYSICAL REVIEW B (2007)
Enhanced ethanol production inside carbon-nanotube reactors containing catalytic particles
Xiulian Pan et al.
NATURE MATERIALS (2007)
Order-N first-principles calculations with the CONQUEST code
M. J. Gillan et al.
COMPUTER PHYSICS COMMUNICATIONS (2007)
Short, highly ordered, single-walled mixed-oxide nanotubes assemble from amorphous nanoparticles
Sanjoy Mukherjee et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2007)
Photosensitive function of encapsulated dye in carbon nanotubes
Kazuhiro Yanagi et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2007)
ONETEP: linear-scaling density-functional theory with local orbitals and plane waves
Peter D. Haynes et al.
PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS (2006)
Strain energy minimum and vibrational properties of single-walled aluminosilicate nanotubes
Suchitra Konduri et al.
PHYSICAL REVIEW B (2006)
Elimination of basis set superposition error in linear-scaling density-functional calculations with local orbitals optimised in situ
PD Haynes et al.
CHEMICAL PHYSICS LETTERS (2006)
Recent progress with large-scale ab initio calculations:: the CONQUEST code
DR Bowler et al.
PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS (2006)
Inorganic nanotubes: A novel platform for nanofluidics
J Goldberger et al.
ACCOUNTS OF CHEMICAL RESEARCH (2006)
Applications of carbon nanotubes in drug delivery
A Bianco et al.
CURRENT OPINION IN CHEMICAL BIOLOGY (2005)
Phenomenology of the growth of single-walled aluminosilicate and aluminogermanate nanotubes of precise dimensions
S Mukherjee et al.
CHEMISTRY OF MATERIALS (2005)
Nearsightedness of electronic matter
E Prodan et al.
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA (2005)
Efficient projector expansion for the ab initio LCAO method
T Ozaki et al.
PHYSICAL REVIEW B (2005)
Introducing ONETEP: Linear-scaling density functional simulations on parallel computers
CK Skylaris et al.
JOURNAL OF CHEMICAL PHYSICS (2005)
Carbon nanotubes: Continued innovations and challenges
MS Dresselhaus et al.
MRS BULLETIN (2004)
Functionalization of carbon nanotubes
H Kuzmany et al.
SYNTHETIC METALS (2004)
Inorganic nanotubes
R Tenne et al.
PHILOSOPHICAL TRANSACTIONS OF THE ROYAL SOCIETY A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES (2004)
Nonorthogonal generalized Wannier function pseudopotential plane-wave method -: art. no. 035119
CK Skylaris et al.
PHYSICAL REVIEW B (2002)
Exponential decay properties of Wannier functions and related quantities
LX He et al.
PHYSICAL REVIEW LETTERS (2001)
Theoretical description of hole localization in a quartz Al center: The importance of exact electron exchange
G Pacchioni et al.
PHYSICAL REVIEW B (2001)
The surface chemistry of imogolite
JP Gustafsson
CLAYS AND CLAY MINERALS (2001)
Nanotube molecular wires as chemical sensors
J Kong et al.
SCIENCE (2000)
Imogolite: an aluminosilicate nanotube material
LA Bursill et al.
PHILOSOPHICAL MAGAZINE A-PHYSICS OF CONDENSED MATTER STRUCTURE DEFECTS AND MECHANICAL PROPERTIES (2000)