The multiple structures of vaterite

QR Code

The multiple structures of vaterite

For many years the nature of the disordered structure of vaterite, a calcium carbonate polymorph that plays a significant role in biomineralisation, has been debated. In the past year, two independent studies (Angew. Chem., Int. Ed., 51, 7041; CrystEngComm, 14, 44) have proposed new, yet different m...

Full description

Bibliographic Details
Main Authors:	Demichelis, Raffaella, Raiteri, Paolo, Gale, Julian, Dovesi, Roberto
Format:	Journal Article
Published:	American Chemical Society 2013
Online Access:	http://hdl.handle.net/20.500.11937/41074

Similar Items

A new structural model for disorder in vaterite from first-principles calculations
by: Demichelis, Raffaella, et al.
Published: (2012)

Probing the Multiple Structures of Vaterite through Combined Computational and Experimental Raman Spectroscopy
by: De La Pierre, Marco, et al.
Published: (2014)

The atomic structure and dynamics at the CaCO3 vaterite-water interface: A classical molecular dynamics study
by: Schuitemaker, Alicia, et al.
Published: (2021)

Structure of hydrated calcium carbonates: A first-principles study
by: Demichelis, Raffaella, et al.
Published: (2013)

Ab Initio Modelling of the Structure and Properties of Crystalline Calcium Carbonate
by: Demichelis, Raffaella, et al.
Published: (2016)

Examining the accuracy of density functional theory for predicting the thermodynamics of water incorporation into minerals: The hydrates of calcium carbonate
by: Demichelis, Raffaella, et al.
Published: (2013)

Development of accurate force fields for the simulation of biomineralisation
by: Raiteri, Paolo, et al.
Published: (2013)

Thermodynamically Consistent Force Field for Molecular Dynamics Simulations of Alkaline-Earth Carbonates and Their Aqueous Speciation
by: Raiteri, Paolo, et al.
Published: (2015)

Solubility-consistent force field simulations for aqueous metal carbonate systems using graphical processing units
by: Armstrong, B., et al.
Published: (2023)

Stable prenucleation mineral clusters are liquid-like ionic polymers
by: Demichelis, Raffaella, et al.
Published: (2011)

Nucleation of amorphous calcium carbonate: A combined theoretical and experimental perspective
by: Gale, Julian, et al.
Published: (2011)

Determining the Adsorption Free Energies of Small Organic Molecules and Intrinsic Ions at the Terrace and Steps of Calcite
by: Aufort, Julie, et al.
Published: (2022)

Anhydrous Calcium Oxalate Polymorphism: A Combined Computational and Synchrotron X-ray Diffraction Study
by: Zhao, W., et al.
Published: (2016)

Computational exploration of the pre-nucleation, growth and thermodynamics of carbonate minerals
by: Gale, Julian, et al.
Published: (2012)

Ion Pairing and Multiple Ion Binding in Calcium Carbonate Solutions Based on a Polarizable AMOEBA Force Field and Ab Initio Molecular Dynamics
by: Raiteri, Paolo, et al.
Published: (2020)

Simulating the binding of key organic functional groups to aqueous calcium carbonate species
by: Schuitemaker, Alicia, et al.
Published: (2021)

Water Is the Key to Nonclassical Nucleation of Amorphous Calcium Carbonate
by: Raiteri, Paolo, et al.
Published: (2010)

Exploring the influence of organic species on pre- and post-nucleation calcium carbonate
by: Raiteri, Paolo, et al.
Published: (2012)

Water structure, dynamics and ion adsorption at the aqueous {010} brushite surface
by: Garcia, N., et al.
Published: (2018)

Calculations of the Evolution of the Ca L23 Fine Structure in Amorphous Calcium Carbonate.
by: Kahil, Keren, et al.
Published: (2022)

Structure and Dynamics of Water at Step Edges on the Calcite {101̅4} Surface
by: De La Pierre, Marco, et al.
Published: (2016)

Investigating vaterite phase stabilisation by a tetrazole molecule during calcium carbonate crystallisation
by: Massi, Max, et al.
Published: (2012)

Simulation of Crystallization of Biominerals
by: Demichelis, Raffaella, et al.
Published: (2018)

Minerals in water: A computational perspective
by: Raiteri, Paolo, et al.
Published: (2013)

Simulation of Calcium Phosphate Pre-Nucleation Clusters in Aqueous Solution: Association Beyond Ion Pairing
by: Garcia, Natalya, et al.
Published: (2019)

Virtual Probes of Mineral–Water Interfaces: The More Flops, the Better!
by: Stack, A., et al.
Published: (2013)

Molecular dynamics simulations of liquid-liquid interfaces in an electric field: The water-1,2-dichloroethane interface
by: Raiteri, Paolo, et al.
Published: (2020)

Computational Insights into Mg2+ Dehydration in the Presence of Carbonate
by: Aufort, Julie, et al.
Published: (2022)

Computational Insight into Calcium-Sulfate Ion Pair Formation
by: Byrne, E., et al.
Published: (2017)

Obtaining Consistent Free Energies for Ion Binding at Surfaces from Solution: Pathways versus Alchemy for Determining Kink Site Stability
by: Silvestri, A., et al.
Published: (2022)

Accurate Rates of the Complex Mechanisms for Growth and Dissolution of Minerals Using a Combination of Rare-Event Theories
by: Stack, A., et al.
Published: (2012)

Reactive force field simulation of proton diffusion in BaZrO3 using an empirical valence bond approach
by: Raiteri, Paolo, et al.
Published: (2011)

Computer simulation of the speciation and growth of calcium carbonate
by: De La Pierre, M., et al.
Published: (2016)

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)

A reactive force field for aqueous-calcium carbonate systems
by: Gale, Julian, et al.
Published: (2011)

Is the calcite–water interface understood?: Direct comparisons of molecular dynamics simulations with specular x-ray reflectivity data
by: Fenter, P., et al.
Published: (2012)

Magnesium Impurities Decide the Structure of Calcium Carbonate Hemihydrate
by: Aufort, Julie, et al.
Published: (2020)

Vibrational Spectroscopy of Minerals through Ab Initio Methods
by: de la Pierre, Marco, et al.
Published: (2016)

Assessing Thermochemical Properties of Materials through Ab initio Quantum-mechanical Methods: The Case of α-Al2O3
by: Erba, A., et al.
Published: (2015)

On the Performance of Eleven DFT Functionals in the Description of the Vibrational Propertiesof Aluminosilicates
by: Demichelis, Raffaella, et al.
Published: (2010)