Skip to Main Content
GeoScienceWorld
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
  • Gianfranco Ulian
  • Daniele Moro
  • Giovanni Valdrè
Biomolecules (2021) 11 (5): 728.
Acid-base properties of hydroxyapatite(0001) by the adsorption of probe molecules: An ab initio investigation
  • Albert F. B. Bittencourt
  • Paulo C. D. Mendes
  • Gustavo P. Valença
  • Juarez L. F. Da Silva
Physical Review Materials (2021) 5 (7)
Theoretical equilibrium shape of hydroxyapatite, revised
  • D. Aquilano
  • M. Bruno
  • S. Ghignone
  • L. Pastero
CrystEngComm (2020) 22 (45): 7944.
A comparative study of the dissolubility of pure and silicon substituted hydroxyapatite from density functional theory calculations
  • Zeyu Liu
  • Li Zhang
  • Xian Wang
  • Gang Jiang
  • Mingli Yang
Journal of Molecular Modeling (2018) 24 (7)
About the Genetic Mechanisms of Apatites: A Survey on the Methodological Approaches
  • Linda Pastero
  • Marco Bruno
  • Dino Aquilano
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
  • David Fernández
  • Joaquín Ortega-Castro
  • Juan Frau
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
  • Kulwinder Kaur
  • K.J. Singh
  • Vikas Anand
  • Nasarul Islam
  • Gaurav Bhatia
  • Namarta Kalia
  • Jatinder Singh
Ceramics International (2017) 43 (13): 10097.
Structural, electronic properties with different terminations for fluorapatite (0 0 1) surface: A first-principles investigation
  • Yue-Qin Qiu
  • Wei-Yong Cui
  • Long-Jiang Li
  • Jun-Jian Ye
  • Jie Wang
  • Qin Zhang
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
  • David Fernández
  • Joaquín Ortega-Castro
  • Juan Frau
Applied Surface Science (2017) 408: 110.
Temperature dependent structural and vibrational properties of hydroxyapatite: A theoretical and experimental study
  • M. Hanifi Kebiroglu
  • Cahit Orek
  • Niyazi Bulut
  • Omer Kaygili
  • Serhat Keser
  • Tankut Ates
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
  • Fabio Chiatti
  • Massimo Delle Piane
  • Piero Ugliengo
  • Marta Corno
Theoretical Chemistry Accounts (2016) 135 (3)
First-principles study of structural and surface properties of (001) and (010) surfaces of hydroxylapatite and carbonated hydroxylapatite
  • Gianfranco Ulian
  • Daniele Moro
  • Giovanni Valdrè
Journal of Applied Crystallography (2016) 49 (6): 1893.
X-ray diffraction investigation of amorphous calcium phosphate and hydroxyapatite under ultra-high hydrostatic pressure
  • Elisa Lam
  • Qinfen Gu
  • Peter J. Swedlund
  • Sylvie Marchesseau
  • Yacine Hemar
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
  • Jacek Zeglinski
  • Michael Nolan
  • Damien Thompson
  • Syed A.M. Tofail
Surface Science (2014) 623: 55.
Low Symmetry Polymorph of Hydroxyapatite. Theoretical Equilibrium Morphology of the Monoclinic Ca5(OH)(PO4)3
  • Dino Aquilano
  • Marco Bruno
  • Marco Rubbo
  • Francesco Roberto Massaro
  • Linda Pastero
Crystal Growth & Design (2014) 14 (6): 2846.
CO32– Mobility in Carbonate Apatite As Revealed by Density Functional Modeling
  • Francesca Peccati
  • Marta Corno
  • Massimo Delle Piane
  • Gianfranco Ulian
  • Piero Ugliengo
  • Giovanni Valdrè
The Journal of Physical Chemistry C (2014) 118 (2): 1364.
Fracture mechanics of hydroxyapatite single crystals under geometric confinement
  • Flavia Libonati
  • Arun K. Nair
  • Laura Vergani
  • Markus J. Buehler
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
  • Fabio Chiatti
  • Marta Corno
  • Yuriy Sakhno
  • Gianmario Martra
  • Piero Ugliengo
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
  • Vera Bolis
  • Claudia Busco
  • Gianmario Martra
  • Luca Bertinetti
  • Yuriy Sakhno
  • Piero Ugliengo
  • Fabio Chiatti
  •  Marta Corno
  • Norberto Roveri
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
  • Albert Rimola
  • Massimiliano Aschi
  • Roberto Orlando
  • Piero Ugliengo
Journal of the American Chemical Society (2012) 134 (26): 10899.
Glycine Adsorption at Nonstoichiometric (010) Hydroxyapatite Surfaces: A B3LYP Study
  • Elisa Jimenez-Izal
  • Fabio Chiatti
  • Marta Corno
  • Albert Rimola
  • Piero Ugliengo
The Journal of Physical Chemistry C (2012) 116 (27): 14561.
Stability of the Dipolar (001) Surface of Hydroxyapatite
  • Fabio Chiatti
  • Marta Corno
  • Piero Ugliengo
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
  • Albert Rimola
  • Marta Corno
  • Jorge Garza
  • Piero Ugliengo
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
  • Pieremanuele Canepa
  • Fabio Chiatti
  • Marta Corno
  • Yuriy Sakhno
  • Gianmario Martra
  • Piero Ugliengo
Phys. Chem. Chem. Phys. (2011) 13 (3): 1099.
Hydroxyapatite as a key biomaterial: quantum-mechanical simulation of its surfaces in interaction with biomolecules
  • Marta Corno
  • Albert Rimola
  • Vera Bolis
  • Piero Ugliengo
Physical Chemistry Chemical Physics (2010) 12 (24): 6309.
A Density Functional Theory Study of the Interaction of Collagen Peptides with Hydroxyapatite Surfaces
  • Neyvis Almora-Barrios
  • Nora H. de Leeuw
Langmuir (2010) 26 (18): 14535.
Water Adsorption on the Stoichiometric (001) and (010) Surfaces of Hydroxyapatite: A Periodic B3LYP Study
  • Marta Corno
  • Claudia Busco
  • Vera Bolis
  • Sergio Tosoni
  • Piero Ugliengo
Langmuir (2009) 25 (4): 2188.
Formation Energies of Substitutional Sodium and Potassium in Hydroxyapatite
  • Katsuyuki Matsunaga
  • Hidenobu Murata
MATERIALS TRANSACTIONS (2009) 50 (5): 1041.
Strontium Substitution in Bioactive Calcium Phosphates: A First-Principles Study
  • Katsuyuki Matsunaga
  • Hidenobu Murata
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
  • Albert Rimola
  • Marta Corno
  • Claudio Marcelo Zicovich-Wilson
  • Piero Ugliengo
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
  • Alfonso Pedone
  • Gianluca Malavasi
  • M. Cristina Menziani
  • Ulderico Segre
  • Federico Musso
  • Marta Corno
  • Bartolomeo Civalleri
  • Piero Ugliengo
Chemistry of Materials (2008) 20 (7): 2522.
Ab Initio Modeling of Protein/Biomaterial Interactions: Glycine Adsorption at Hydroxyapatite Surfaces
  • Albert Rimola
  • Marta Corno
  • Claudio Marcelo Zicovich-Wilson
  • Piero Ugliengo
Journal of the American Chemical Society (2008) 130 (48): 16181.
  • Online ISSN 1617-4011
  • ISSN 0935-1221
  • Copyright © 2023 Deutsche Mineralogische Gesellschaft, Sociedad Española de Mineralogia, Societá Italiana di Mineralogia e Petrologia, Société Francaise de Minéralogie
GeoScienceWorld
  • 1750 Tysons Boulevard, Suite 1500
  • McLean, VA 22102
  • Telephone: 1-800-341-1851
  • Copyright © 2023 GeoScienceWorld
Close Modal
This Feature Is Available To Subscribers Only

or Create an Account

Close Modal
Close Modal
This site uses cookies. By continuing to use our website, you are agreeing to our privacy policy.
Accept