Skip to Main Content
Skip Nav Destination

Periodic B3LYP study of hydroxyapatite (001) surface modelled by thin layer slabs

European Journal of Mineralogy (2007) 19 (5): 757–767.
This article has been cited by the following articles in journals that are participating in CrossRef Cited-by Linking.
Hydroxylapatite and Related Minerals in Bone and Dental Tissues: Structural, Spectroscopic and Mechanical Properties from a Computational Perspective
Biomolecules (2021) 11 (5): 728.
Acid-base properties of hydroxyapatite(0001) by the adsorption of probe molecules: An ab initio investigation
Physical Review Materials (2021) 5 (7)
Theoretical equilibrium shape of hydroxyapatite, revised
CrystEngComm (2020) 22 (45): 7944.
A comparative study of the dissolubility of pure and silicon substituted hydroxyapatite from density functional theory calculations
Journal of Molecular Modeling (2018) 24 (7)
About the Genetic Mechanisms of Apatites: A Survey on the Methodological Approaches
Minerals (2017) 7 (8): 139.
Theoretical study of the deposition and adsorption of bisphosphonates on the 001 hydroxyapatite surface: Implications in the pathological crystallization inhibition and the bone antiresorptive action
Applied Surface Science (2017) 392: 204.
Lanthanide (=Ce, Pr, Nd and Tb) ions substitution at calcium sites of hydroxyl apatite nanoparticles as fluorescent bio probes: Experimental and density functional theory study
Ceramics International (2017) 43 (13): 10097.
Structural, electronic properties with different terminations for fluorapatite (0 0 1) surface: A first-principles investigation
Computational Materials Science (2017) 126: 132.
Theoretical study of the HAP crystal growth inhibition potency of pyrophosphate, etidronate, citrate and phytate. Deciphered the adsorbed conformation of phytate on the HAP (001) surface
Applied Surface Science (2017) 408: 110.
Temperature dependent structural and vibrational properties of hydroxyapatite: A theoretical and experimental study
Ceramics International (2017) 43 (17): 15899.
Water at hydroxyapatite surfaces: the effect of coverage and surface termination as investigated by all-electron B3LYP-D* simulations
Theoretical Chemistry Accounts (2016) 135 (3)
First-principles study of structural and surface properties of (001) and (010) surfaces of hydroxylapatite and carbonated hydroxylapatite
Journal of Applied Crystallography (2016) 49 (6): 1893.
X-ray diffraction investigation of amorphous calcium phosphate and hydroxyapatite under ultra-high hydrostatic pressure
International Journal of Minerals, Metallurgy, and Materials (2015) 22 (11): 1225.
Reassigning the most stable surface of hydroxyapatite to the water resistant hydroxyl terminated (010) surface
Surface Science (2014) 623: 55.
Low Symmetry Polymorph of Hydroxyapatite. Theoretical Equilibrium Morphology of the Monoclinic Ca5(OH)(PO4)3
Crystal Growth & Design (2014) 14 (6): 2846.
CO32– Mobility in Carbonate Apatite As Revealed by Density Functional Modeling
The Journal of Physical Chemistry C (2014) 118 (2): 1364.
Fracture mechanics of hydroxyapatite single crystals under geometric confinement
Journal of the Mechanical Behavior of Biomedical Materials (2013) 20: 184.
Revealing Hydroxyapatite Nanoparticle Surface Structure by CO Adsorption: A Combined B3LYP and Infrared Study
The Journal of Physical Chemistry C (2013) 117 (48): 25526.
Coordination chemistry of Ca sites at the surface of nanosized hydroxyapatite: interaction with H 2 O and CO
Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences (2012) 370 (1963): 1313.
Does Adsorption at Hydroxyapatite Surfaces Induce Peptide Folding? Insights from Large-Scale B3LYP Calculations
Journal of the American Chemical Society (2012) 134 (26): 10899.
Glycine Adsorption at Nonstoichiometric (010) Hydroxyapatite Surfaces: A B3LYP Study
The Journal of Physical Chemistry C (2012) 116 (27): 14561.
Stability of the Dipolar (001) Surface of Hydroxyapatite
The Journal of Physical Chemistry C (2012) 116 (10): 6108.
Ab initio modelling of protein–biomaterial interactions: influence of amino acid polar side chains on adsorption at hydroxyapatite surfaces
Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences (2012) 370 (1963): 1478.
Affinity of hydroxyapatite (001) and (010) surfaces to formic and alendronic acids: a quantum-mechanical and infrared study
Phys. Chem. Chem. Phys. (2011) 13 (3): 1099.
Hydroxyapatite as a key biomaterial: quantum-mechanical simulation of its surfaces in interaction with biomolecules
Physical Chemistry Chemical Physics (2010) 12 (24): 6309.
A Density Functional Theory Study of the Interaction of Collagen Peptides with Hydroxyapatite Surfaces
Langmuir (2010) 26 (18): 14535.
Water Adsorption on the Stoichiometric (001) and (010) Surfaces of Hydroxyapatite: A Periodic B3LYP Study
Langmuir (2009) 25 (4): 2188.
Formation Energies of Substitutional Sodium and Potassium in Hydroxyapatite
MATERIALS TRANSACTIONS (2009) 50 (5): 1041.
Strontium Substitution in Bioactive Calcium Phosphates: A First-Principles Study
The Journal of Physical Chemistry B (2009) 113 (11): 3584.
Ab initio modeling of protein/biomaterial interactions: competitive adsorption between glycine and water onto hydroxyapatite surfaces
Physical Chemistry Chemical Physics (2009) 11 (40): 9005.
FFSiOH: a New Force Field for Silica Polymorphs and Their Hydroxylated Surfaces Based on Periodic B3LYP Calculations
Chemistry of Materials (2008) 20 (7): 2522.
Ab Initio Modeling of Protein/Biomaterial Interactions: Glycine Adsorption at Hydroxyapatite Surfaces
Journal of the American Chemical Society (2008) 130 (48): 16181.
Close Modal

or Create an Account

Close Modal
Close Modal