A reactive force field for aqueous-calcium carbonate systems

Density, structure, and dynamics of water: The effect of van der Waals interactions

(2011) Jue Wang et al.   JOURNAL OF CHEMICAL PHYSICS

Reactive force field simulation of proton diffusion in BaZrO3using an empirical valence bond approach

(2011) Paolo Raiteri et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

NWChem: A comprehensive and scalable open-source solution for large scale molecular simulations

(2010) M. Valiev et al.   COMPUTER PHYSICS COMMUNICATIONS

Development and Validation of a ReaxFF Reactive Force Field for Cu Cation/Water Interactions and Copper Metal/Metal Oxide/Metal Hydroxide Condensed Phases

(2010) Adri C. T. van Duin et al.   JOURNAL OF PHYSICAL CHEMISTRY A

H2CO3Forms via HCO3−in Water

(2010) András Stirling et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Derivation of an Accurate Force-Field for Simulating the Growth of Calcium Carbonate from Aqueous Solution: A New Model for the Calcite−Water Interface

(2010) Paolo Raiteri et al.   Journal of Physical Chemistry C

Water Is the Key to Nonclassical Nucleation of Amorphous Calcium Carbonate

(2010) Paolo Raiteri et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Clear Signature of the (2 × 1) Reconstruction of Calcite (101̅4)

(2010) Jens Schütte et al.   LANGMUIR

Role of dispersive interactions in layered materials: a periodic B3LYP and B3LYP-D* study of Mg(OH)2, Ca(OH)2 and kaolinite

(2009) Piero Ugliengo et al.   JOURNAL OF MATERIALS CHEMISTRY

Optimized GGA Functional for Proton Transfer Reactions†

(2009) Vincent Tognetti et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Investigating Hydroxide Anion Interfacial Activity by Classical and Multistate Empirical Valence Bond Molecular Dynamics Simulations

(2009) Collin D. Wick et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Comprehensive Study of the Hydration and Dehydration Reactions of Carbon Dioxide in Aqueous Solution

(2009) Xiaoguang Wang et al.   JOURNAL OF PHYSICAL CHEMISTRY A

A Molecular Dynamics Study of the Early Stages of Calcium Carbonate Growth

(2009) Gareth A. Tribello et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Investigation of the Interaction of Water with the Calcite (10.4) Surface Using Ab Initio Simulation

(2009) J. S. Lardge et al.   Journal of Physical Chemistry C

An explanation for the charge on water’s surface

(2009) Angus Gray-Weale et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

The surface chemistry of divalent metal carbonate minerals; a critical assessment of surface charge and potential data using the charge distribution multi-site ion complexation model

(2008) M. Wolthers et al.   AMERICAN JOURNAL OF SCIENCE

Determination of the elastic constants of portlandite by Brillouin spectroscopy

(2008) S. Speziale et al.   CEMENT AND CONCRETE RESEARCH

ReaxFF Reactive Force Field for the Y-Doped BaZrO3Proton Conductor with Applications to Diffusion Rates for Multigranular Systems

(2008) Adri C. T. van Duin et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Quantum-Chemical Calculations of Carbon-Isotope Fractionation in CO2(g), Aqueous Carbonate Species, and Carbonate Minerals

(2008) James R. Rustad et al.   JOURNAL OF PHYSICAL CHEMISTRY A

ReaxFF Reactive Force Field for Molecular Dynamics Simulations of Hydrocarbon Oxidation

(2008) Kimberly Chenoweth et al.   JOURNAL OF PHYSICAL CHEMISTRY A

The Onset of Calcium Carbonate Nucleation: A Density Functional Theory Molecular Dynamics and Hybrid Microsolvation/Continuum Study

(2008) Devis Di Tommaso et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Hydrogen-Bonding Structure and Dynamics of Aqueous Carbonate Species from Car−Parrinello Molecular Dynamics Simulations

(2008) P. Padma Kumar et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Dynamics of Water Adsorption onto a Calcite Surface as a Function of Relative Humidity

(2008) Asif Rahaman et al.   Journal of Physical Chemistry C

Stable Prenucleation Calcium Carbonate Clusters

(2008) Denis Gebauer et al.   SCIENCE

A reactive force field (ReaxFF) for zinc oxide

(2008) David Raymand et al.   SURFACE SCIENCE

An Improved Multistate Empirical Valence Bond Model for Aqueous Proton Solvation and Transport†

(2007) Yujie Wu et al.   JOURNAL OF PHYSICAL CHEMISTRY B