Structure and energetics of imogolite: a quantum mechanical ab initio study with B3LYP hybrid functional
| Main Authors: | Demichelis, Raffaella, Noel, Y., D'Arco, P., Maschio, L., Orlando, R. |
|---|---|
| Format: | Journal Article |
| Published: |
The Royal Society of Chemistry
2010
|
| Online Access: | http://hdl.handle.net/20.500.11937/40253 |
Similar Items
Single-layered chrysotile nanotubes: A quantum mechanical ab initio simulation
by: D’Arco, P., et al.
Published: (2009)
by: D’Arco, P., et al.
Published: (2009)
On the Use of Symmetry in the Ab Initio Quantum Mechanical Simulation of Nanotubes and Related Materials
by: Noel, Y., et al.
Published: (2010)
by: Noel, Y., et al.
Published: (2010)
Properties of Carbon Nanotubes: An ab Initio Study Using Large Gaussian Basis Sets and Various DFT Functionals
by: Demichelis, Raffaella, et al.
Published: (2011)
by: Demichelis, Raffaella, et al.
Published: (2011)
Electronic structure, dielectric properties and infrared vibrational spectrum of fayalite: An ab initio simulation with an all-electron Gaussian basis set and the B3LYP functional
by: Noël, Y., et al.
Published: (2012)
by: Noël, Y., et al.
Published: (2012)
The (100), (111) and (110) surfaces of diamond: an ab initio B3LYP study
by: De La Pierre, Marco, et al.
Published: (2014)
by: De La Pierre, Marco, et al.
Published: (2014)
Ab initio quantum mechanical study of [gamma]-AlOOH Boehmite: structure and vibrational spectrum
by: Noel, Y., et al.
Published: (2009)
by: Noel, Y., et al.
Published: (2009)
Physico-chemical features of aluminum hydroxides as modeled with 2 the hybrid B3LYP functional and localized basis functions
by: Demichelis, Raffaella, et al.
Published: (2011)
by: Demichelis, Raffaella, et al.
Published: (2011)
Structural, electronic and energetic properties of giant icosahedral fullerenes up to C6000: insights from an ab initio hybrid DFT study
by: Noël, Y., et al.
Published: (2014)
by: Noël, Y., et al.
Published: (2014)
Structure and stability of aluminium trihydroxides bayerite and gibbsite: A quantum mechanical ab initio study with the CRYSTAL06 code
by: Demichelis, Raffaella, et al.
Published: (2008)
by: Demichelis, Raffaella, et al.
Published: (2008)
CRYSTAL14: A program for the ab initio investigation of crystalline solids
by: Dovesi, R., et al.
Published: (2014)
by: Dovesi, R., et al.
Published: (2014)
Ab Initio Modelling of the Structure and Properties of Crystalline Calcium Carbonate
by: Demichelis, Raffaella, et al.
Published: (2016)
by: Demichelis, Raffaella, et al.
Published: (2016)
Vibrational Spectroscopy of Minerals through Ab Initio Methods
by: de la Pierre, Marco, et al.
Published: (2016)
by: de la Pierre, Marco, et al.
Published: (2016)
Ab-initio Quantum Mechanical Study of Akdalaite (5Al2O3· H2O): Structure and Vibrational Spectrum
by: Demichelis, Raffaella, et al.
Published: (2008)
by: Demichelis, Raffaella, et al.
Published: (2008)
Structure and Stability of the Al(OH)3 Polymorphs Doyleite and Nordstrandite: A QuantumMechanical ab Initio Study with the CRYSTAL06 Code
by: Demichelis, Raffaella, et al.
Published: (2009)
by: Demichelis, Raffaella, et al.
Published: (2009)
Performance of six functionals (LDA, PBE, PBESOL, B3LYP, PBE0 and WC1LYP) in the simulation of vibrational and dielectric properties of crystalline compounds. The case of forsterite Mg2SiO4
by: De La Pierre, Marco, et al.
Published: (2011)
by: De La Pierre, Marco, et al.
Published: (2011)
Assessing Thermochemical Properties of Materials through Ab initio Quantum-mechanical Methods: The Case of α-Al2O3
by: Erba, A., et al.
Published: (2015)
by: Erba, A., et al.
Published: (2015)
The vibrational spectrum of [alpha]-AlOOH diaspore: An ab initio study with the CRYSTAL code
by: Demichelis, Raffaella, et al.
Published: (2007)
by: Demichelis, Raffaella, et al.
Published: (2007)
Quantum-mechanical ab initio simulation of the Raman and IR spectra of Mn3Al2Si3O12 spessartine
by: Valenzano, L., et al.
Published: (2009)
by: Valenzano, L., et al.
Published: (2009)
The IR vibrational properties of six members of the garnet family: A quantum mechanical ab initio study
by: Dovesi, R., et al.
Published: (2011)
by: Dovesi, R., et al.
Published: (2011)
Ab Initio investigation of the interaction of H2 with lithium exchanged low-silica chabazites
by: Civalleri, B., et al.
Published: (2008)
by: Civalleri, B., et al.
Published: (2008)
Quantum confinement effects in Gallium Nitride nanostructures: Ab initio investigations
by: Carter, Damien, et al.
Published: (2009)
by: Carter, Damien, et al.
Published: (2009)
Performance of 12 DFT Functionals in the Study of Crystal Systems: Al2SiO5 Orthosilicates and Al Hydroxides as a Case Study
by: Demichelis, Raffaella, et al.
Published: (2010)
by: Demichelis, Raffaella, et al.
Published: (2010)
Magnetic Interactions in Ca3Fe2Ge3O12 and Ca3Cr2Ge3O12 Garnets. An ab initio All-Electron Quantum Mechanical Simulation
by: Meyer, A., et al.
Published: (2010)
by: Meyer, A., et al.
Published: (2010)
The Raman spectrum of grossular garnet: a quantum mechanical simulation of wavenumbers and intensities
by: Maschio, L., et al.
Published: (2014)
by: Maschio, L., et al.
Published: (2014)
Use of Ab Initio Methods for the Interpretation of the Experimental IR Reflectance Spectra of Crystalline Compounds
by: De La Pierre, Marco, et al.
Published: (2014)
by: De La Pierre, Marco, et al.
Published: (2014)
Ab-initio simulations of magnetic iron sulphides
by: Wright, Kathleen, et al.
Published: (2005)
by: Wright, Kathleen, et al.
Published: (2005)
On the full exploitation of symmetry in periodic (as well as molecular) self-consistentfield ab initio calculations
by: Orlando, R., et al.
Published: (2014)
by: Orlando, R., et al.
Published: (2014)
Ab Initio Periodic Simulation of the Spectroscopic and Optical Properties of Novel Porous Graphene Phases
by: De La Pierre, Marco, et al.
Published: (2013)
by: De La Pierre, Marco, et al.
Published: (2013)
Approximate ab initio calculations and the method of molecular fragments
by: Brailsford, David F.
Published: (1975)
by: Brailsford, David F.
Published: (1975)
Ab Initio Calculations of the Main Crystal Surfaces of Forsterite (Mg2SiO4): A Preliminary Study to Understand the Nature of Geochemical Processes at the Olivine Interface
by: Bruno, M., et al.
Published: (2014)
by: Bruno, M., et al.
Published: (2014)
Erratum: The IR vibrational properties of six members of the garnet family: A quantum mechanical ab initio study (American Mineralogist (2011) 96 (1787-1798) DOI:10.2138/am.2013.615)
by: Dovesi, R., et al.
Published: (2013)
by: Dovesi, R., et al.
Published: (2013)
The infrared vibrational spectrum of andradite-grossular solid solutions: A quantum mechanical simulation
by: De La Pierre, Marco, et al.
Published: (2013)
by: De La Pierre, Marco, et al.
Published: (2013)
Ab initio NMR studies of chemical constituents of piper sarmentosum
by: Ibrahim Ali , Noorbatcha
Published: (2002)
by: Ibrahim Ali , Noorbatcha
Published: (2002)
Ab Initio Simulations of the (101) Surfaces of Potassium Dihydrogenphosphate (KDP)
by: Carter, Damien, et al.
Published: (2006)
by: Carter, Damien, et al.
Published: (2006)
Ab initio investigation of lithium on the diamond C(100) surface
by: O’Donnell, Kane, et al.
Published: (2010)
by: O’Donnell, Kane, et al.
Published: (2010)
The SIESTA method for ab initio order-N materials simulation
by: Gale, Julian, et al.
Published: (2002)
by: Gale, Julian, et al.
Published: (2002)
Exploitation of symmetry in periodic Self-Consistent-Field ab initio calculations: application to large three-dimensional compounds
by: De La Pierre, Marco, et al.
Published: (2014)
by: De La Pierre, Marco, et al.
Published: (2014)
Quantum-mechanical Simulation of the IR Reflectance Spectrum of Mn 3 Al 2 Si 3 O 12 Spessartine
by: Ferrari, A., et al.
Published: (2015)
by: Ferrari, A., et al.
Published: (2015)
Ab Initio Molecular Dynamics Simulations of (101) Surfaces of Potassium Dihydrogenphosphate
by: Carter, Damien, et al.
Published: (2011)
by: Carter, Damien, et al.
Published: (2011)
An ab initio study of C60 adsorption on the Si(001) surface
by: Gale, Julian, et al.
Published: (2005)
by: Gale, Julian, et al.
Published: (2005)
Similar Items
-
Single-layered chrysotile nanotubes: A quantum mechanical ab initio simulation
by: D’Arco, P., et al.
Published: (2009) -
On the Use of Symmetry in the Ab Initio Quantum Mechanical Simulation of Nanotubes and Related Materials
by: Noel, Y., et al.
Published: (2010) -
Properties of Carbon Nanotubes: An ab Initio Study Using Large Gaussian Basis Sets and Various DFT Functionals
by: Demichelis, Raffaella, et al.
Published: (2011) -
Electronic structure, dielectric properties and infrared vibrational spectrum of fayalite: An ab initio simulation with an all-electron Gaussian basis set and the B3LYP functional
by: Noël, Y., et al.
Published: (2012) -
The (100), (111) and (110) surfaces of diamond: an ab initio B3LYP study
by: De La Pierre, Marco, et al.
Published: (2014)