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The Vibrational Spectrum of α-AlOOH Diaspore: An Ab Initio Study with the CRYSTAL Code
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Outgoing claims: the papers this work cites, builds on, or argues with.
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Analytical Hartree-Fock gradients for periodic systems
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A Chemist's Guide to Density Functional Theory
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The calculation of the vibrational frequencies of crystalline compounds and its implementation in the CRYSTAL code
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Optimization of equilibrium geometries and transition structures
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Comparison of Raman spectra in characterizing gibbsite, bayerite, diaspore and boehmite
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Influence of the exchange‐correlation functional in all‐electron calculations of the vibrational frequencies of corundum (α‐Al2O3)
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Morphology and Surface Properties of Boehmite (γ-AlOOH): A Density Functional Theory Study
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Hydroxyl Groups on γ-Alumina Surfaces: A DFT Study
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Ab initio total energy study of brucite, diaspore and hypothetical hydrous wadsleyite
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Crystal structure refinement and electron density distribution in diaspore
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The vibrational spectrum of calcite (CaCO3): an ab initio quantum-mechanical calculation
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Optimized hydrogen positions for aluminium and iron containing hydroxide minerals
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New atomic scale simulation models for hydroxides and oxyhydroxides
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Etude des modes de vibration infrarouge dans les oxyhydroxydes d'aluminium boehmite et diaspore
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Raman and i.r. spectra and structure of boehmite (γ-AlOOH). Evidence for the recently discarded D172h space group
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Vibrational spectrum of brucite, Mg(OH)2: a periodic ab initio quantum mechanical calculation including OH anharmonicity
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Effects of preheating on diaspore: Modifications in colour centres, structure and light emission
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Hartree–Fock geometry optimisation of periodic systems with the Crystal code
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Implementation of analytical Hartree–Fock gradients for periodic systems
inferredcites →https://doi.org/10.1016/s1386-1425(01)00532-7openalex-snapshot
Far-infrared spectroscopy of alumina phases
inferredcites →https://doi.org/10.1021/jp0038310openalex-snapshot
Theoretical Study of the Dehydration Process of Boehmite to γ-Alumina
inferredcites →https://doi.org/10.1021/jp011795eopenalex-snapshot
An ab Initio Study of the Structure and Properties of Aluminum Hydroxide: Gibbsite and Bayerite
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Structure and Stability of Aluminum Hydroxides: A Theoretical Study
inferredcites →https://doi.org/10.1021/jp047514vopenalex-snapshot
Infrared Spectra of Hydrogen-Bonded Ionic Crystals: Ab Initio Study of Mg(OH)2 and β-Be(OH)2
inferredcites →https://doi.org/10.1021/jp050316zopenalex-snapshot
Vibration Frequencies of Mg3Al2Si3O12 Pyrope. An ab Initio Study with the CRYSTAL Code
inferredcites →https://doi.org/10.1021/jp053602jopenalex-snapshot
Vibrational Spectrum of Katoite Ca3Al2[(OH)4]3: A Periodic ab Initio Study
inferredcites →https://doi.org/10.1023/a:1014303119055openalex-snapshot
Thermal decomposition of bauxite minerals: infrared emission spectroscopy of gibbsite, boehmite and diaspore
inferredcites →https://doi.org/10.1063/1.1415745openalex-snapshot
A general method to obtain well localized Wannier functions for composite energy bands in linear combination of atomic orbital periodic calculations
inferredcites →https://doi.org/10.1063/1.1425406openalex-snapshot
Characterization of the electronic structure of crystalline compounds through their localized Wannier functions
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Quantum mechanical calculation of the OH vibrational frequency in crystalline solids
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Phase stability and structure of spinel-based transition aluminas
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Well localized crystalline orbitals obtained from Bloch functions: The case of KNbO3
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Polarization properties of ZnO and BeO: Anab initiostudy through the Berry phase and Wannier functions approaches
inferredcites →https://doi.org/10.1127/0935-1221/01/0013-0343openalex-snapshot
Theoretical investigation of bonding in diaspore
inferredcites →https://doi.org/10.1366/0003702991947405openalex-snapshot
Dehydroxylation and the Vibrational Spectroscopy of Aluminum (Oxo)Hydroxides Using Infrared Emission Spectroscopy. Part III: Diaspore
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The crystal chemistry of doyleite, Al(OH)3
inferredcites →https://doi.org/10.2138/am-2000-5-612openalex-snapshot
Assignment of the structural OH stretching bands of gibbsite
inferredcites →https://doi.org/10.2138/am-2001-2-314openalex-snapshot
Structures and energies of AlOOH and FeOOH polymorphs from plane wave pseudopotential calculations
inferredcites →https://doi.org/10.2138/am.2006.1922openalex-snapshot
First-principles study of the OH-stretching modes of gibbsite
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