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Hydrocarbon Adsorption on Carbonate Mineral Surfaces: A First-Principles Study with van der Waals Interactions

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Outgoing claims: the papers this work cites, builds on, or argues with.

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Ab initio vibrational spectra and dielectric properties of carbonates: magnesite, calcite and dolomite
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The vibrational spectrum of calcite (CaCO3): an ab initio quantum-mechanical calculation
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Land–sea carbon and nutrient fluxes and coastal ocean CO2 exchange and acidification: Past, present, and future
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The nature of benzene–cation interactions from the topology of the electron distribution
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Vein calcite in cretaceous carbonate reservoirs of Abu Dhabi: Record of origin of fluids and diagenetic conditions
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Petroleum accumulation and leakage in a deeply buried carbonate reservoir, Níspero field (Mexico)
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Oil-bearing inclusions in vein quartz and calcite and, bitumens in veins: Testament to multiple phases of hydrocarbon migration in the Barrandian basin (lower Palaeozoic), Czech Republic
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Atomistic simulation of the differences between calcite and dolomite surfaces
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A Computer Modeling Study of the Inhibiting Effect of Organic Adsorbates on Calcite Crystal Growth
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(10.4), (01.8), (01.2), and (00.1) Twin Laws of Calcite (CaCO3): Equilibrium Geometry of the Twin Boundary Interfaces and Twinning Energy
inferredcites →https://doi.org/10.1021/cg100774qopenalex-snapshot
Effect of the Surface Relaxation on the Theoretical Equilibrium Shape of Calcite. 1. The [001] Zone
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Computational Techniques at the Organic−Inorganic Interface in Biomineralization
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Accurate DFT Descriptions for Weak Interactions of Molecules Containing Sulfur
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Dispersion Corrected Atom-Centered Potentials for Phosphorus
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Potential of Mean Force Calculation from Molecular Dynamics Simulation of Asphaltene Molecules on a Calcite Surface
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Ab Initio Surface Phase Diagram of the {1014} Calcite Surface
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New Forcefields for Modeling Biomineralization Processes
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Importance of van der Waals Interactions in Liquid Water
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Interactions of Organic Molecules with Calcite and Magnesite Surfaces
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Consistent van der Waals Radii for the Whole Main Group
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Ab Initio Simulations of the Interaction between Water and Defects on the Calcite (101 4) Surface
inferredcites →https://doi.org/10.1021/jp911287popenalex-snapshot
Toward Molecular Nanowires Self-Assembled on an Insulating Substrate: Heptahelicene-2-carboxylic acid on Calcite (1014)
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Surface Structure and Morphology of Calcium Carbonate Polymorphs Calcite, Aragonite, and Vaterite: An Atomistic Approach
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Binding of Ethanol on Calcite: The Role of the OH Bond and Its Relevance to Biomineralization
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Probing the Organic−Mineral Interface at the Molecular Level in Model Biominerals
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Simulations of Calcite Crystallization on Self-Assembled Monolayers
inferredcites →https://doi.org/10.1021/la803446qopenalex-snapshot
A Detailed Study of Closed Calcium Carbonate Films at the Liquid−Liquid Interface
inferredcites →https://doi.org/10.1021/la803652xopenalex-snapshot
Theoretical Insights into the Hydrated (10.4) Calcite Surface: Structure, Energetics, and Bonding Relationships
inferredcites →https://doi.org/10.1021/la950330aopenalex-snapshot
Modified Calcite Deposition Due to Ultrathin Organic Films on Silicon Substrates
inferredcites →https://doi.org/10.1021/la980905eopenalex-snapshot
Surface Speciation Models of Calcite and Dolomite/Aqueous Solution Interfaces and Their Spectroscopic Evaluation
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The interaction of dolomite surfaces with metal impurities: a computer simulation study
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A climbing image nudged elastic band method for finding saddle points and minimum energy paths
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Fitting properties from density functional theory based molecular dynamics simulations to parameterize a rigid water force field
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QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials
inferredcites →https://doi.org/10.1103/physrev.136.b864openalex-snapshot
Inhomogeneous Electron Gas
inferredcites →https://doi.org/10.1103/physrev.140.a1133openalex-snapshot
Self-Consistent Equations Including Exchange and Correlation Effects
inferredcites →https://doi.org/10.1103/physreva.38.3098openalex-snapshot
Density-functional exchange-energy approximation with correct asymptotic behavior
inferredcites →https://doi.org/10.1103/physrevb.13.5188openalex-snapshot
Special points for Brillouin-zone integrations
inferredcites →https://doi.org/10.1103/physrevb.37.785openalex-snapshot
Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density
inferredcites →https://doi.org/10.1103/physrevb.41.7892openalex-snapshot
Soft self-consistent pseudopotentials in a generalized eigenvalue formalism
inferredcites →https://doi.org/10.1103/physrevb.43.1993openalex-snapshot
Efficient pseudopotentials for plane-wave calculations
inferredcites →https://doi.org/10.1103/physrevb.44.13298openalex-snapshot
Correlation hole of the spin-polarized electron gas, with exact small-wave-vector and high-density scaling
inferredcites →https://doi.org/10.1103/physrevb.75.205131openalex-snapshot
Library of dispersion-corrected atom-centered potentials for generalized gradient approximation functionals: Elements H, C, N, O, He, Ne, Ar, and Kr
inferredcites →https://doi.org/10.1103/physrevlett.93.153004openalex-snapshot
Optimization of Effective Atom Centered Potentials for London Dispersion Forces in Density Functional Theory
inferredcites →https://doi.org/10.1126/science.282.5389.724openalex-snapshot
Thermodynamics of Calcite Growth: Baseline for Understanding Biomineral Formation
inferredcites →https://doi.org/10.1515/9781501508134openalex-snapshot
Carbonates
inferredcites →https://doi.org/10.2138/am-2002-5-610openalex-snapshot
Surface structures, stabilities, and growth of magnesian calcites: A computational investigation from the perspective of dolomite formation

What points at this work

Incoming claims: where this work appears in other papers’ reference lists and arguments.

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