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Assessment of ten DFT methods in predicting structures of sheet silicates: Importance of dispersion corrections

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

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The combined inelastic neutron scattering and solid state DFT study of hydrogen atoms dynamics in a highly ordered kaolinite

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Rational ab initio modeling for low energy hydrogen-bonded phyllosilicate polytypes

inferredcites →https://doi.org/10.1127/ejm/10/3/0483openalex-snapshot

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inferredcites →https://doi.org/10.1180/claymin.2008.043.3.02openalex-snapshot

DFT calculation of crystallographic properties of dioctahedral 2:1 phyllosilicates

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Rietveld Refinement of Non-Hydrogen Atomic Positions in Kaolinite

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Ab initio calculations of relative stabilities of different structural arrangements in dioctahedral phyllosilicates

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Strukturverfeinerung am Talk Mg3[(OH)2Si4O10]

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Ab initio periodic Hartree-Fock study of lizardite 1T

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Hydrogen positions and thermal expansion in lizardite-1T from Elba; a low-temperature study using Rietveld refinement of neutron diffraction data

inferredcites →https://doi.org/10.2138/am-1997-7-801openalex-snapshot

All-atom ab initio energy minimization of the kaolinite crystal structure

inferredcites →https://doi.org/10.2138/am-2001-11-1201openalex-snapshot

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inferredcites →https://doi.org/10.2138/am-2002-1003openalex-snapshot

First-principles calculation of the infrared spectrum of lizardite

inferredcites →https://doi.org/10.2138/am-2004-11-1201openalex-snapshot

First-principle study of polytype structures of 1:1 dioctahedral phyllosilicates

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First-principles studies on the elastic constants of a 1:1 layered kaolinite mineral

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Kaolin polytypes revisited ab initio at 10 GPa

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Toward Accurate Adsorption Energetics on Clay Surfaces

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Structure of Hydrated Gibbsite and Brucite Edge Surfaces: DFT Results and Further Development of the ClayFF Classical Force Field with Metal–O–H Angle Bending Terms

inferred← citeshttps://doi.org/10.1021/acs.jpcc.7b06454openalex-snapshot

Adsorption of Aqueous Crude Oil Components on the Basal Surfaces of Clay Minerals: Molecular Simulations Including Salinity and Temperature Effects

inferred← citeshttps://doi.org/10.1021/acs.jpclett.1c02729openalex-snapshot

Energetics, Interlayer Molecular Structures, and Hydration Mechanisms of Dimethyl Sulfoxide (DMSO)–Kaolinite Nanoclay Guest–Host Interactions

inferred← citeshttps://doi.org/10.1021/acsami.9b22833openalex-snapshot

Nanoengineering Microstructure of Hybrid C–S–H/Silicene Gel

inferred← citeshttps://doi.org/10.1021/acsearthspacechem.5c00391openalex-snapshot

Equilibrium Fe–S Isotope Fractionation among Pyrite Precursor Minerals: Insights from Density Functional Theory

inferred← citeshttps://doi.org/10.1021/cg401822gopenalex-snapshot

Thermochemical Ranking and Dynamic Stability of TeO2Polymorphs from Ab Initio Theory

inferred← citeshttps://doi.org/10.1021/jp3094353openalex-snapshot

The Role of Hydrogen Bonding and Proton Transfer in the Formation of Uracil Networks on the Gold (100) Surface: A Density Functional Theory Approach

inferred← citeshttps://doi.org/10.1021/jp401400kopenalex-snapshot

DFT Studies of Pristine Hexagonal Ge1Sb2Te4(0001), Ge2Sb2Te5(0001), and Ge1Sb4Te7(0001) Surfaces

inferred← citeshttps://doi.org/10.1021/jp4048105openalex-snapshot

Examining the Accuracy of Density Functional Theory for Predicting the Thermodynamics of Water Incorporation into Minerals: The Hydrates of Calcium Carbonate

inferred← citeshttps://doi.org/10.1021/jp404896qopenalex-snapshot

First-Principles Studies of Paramagnetic Vivianite Fe3(PO4)2·8H2O Surfaces

inferred← citeshttps://doi.org/10.1021/jp410173topenalex-snapshot

Atomistic Modeling of the Sorption Free Energy of Dioxins at Clay–Water Interfaces

inferred← citeshttps://doi.org/10.1021/jp500271nopenalex-snapshot

Ab Initio Thermodynamic Model for Magnesium Carbonates and Hydrates

inferred← citeshttps://doi.org/10.1021/jp510885fopenalex-snapshot

Organic–Clay Interfacial Chemical Bonds Probed by ab Initio Calculations

inferred← citeshttps://doi.org/10.1038/s41598-017-05361-6openalex-snapshot

Electronic bandstructure and van der Waals coupling of ReSe2 revealed by high-resolution angle-resolved photoemission spectroscopy

inferred← citeshttps://doi.org/10.1038/s41598-019-49972-7openalex-snapshot

Mechanical Properties of Chemically Modified Clay

inferred← citeshttps://doi.org/10.1038/s41699-021-00276-3openalex-snapshot

Iron-rich talc as air-stable platform for magnetic two-dimensional materials

inferred← citeshttps://doi.org/10.1039/c3cp51791hopenalex-snapshot

Interactions of platinum clusters with a graphite substrate

inferred← citeshttps://doi.org/10.1039/c3cp53161aopenalex-snapshot

DFT analysis of Li intercalation mechanisms in the Fe-phthalocyanine cathode of Li-ion batteries

inferred← citeshttps://doi.org/10.1039/c4cp03566fopenalex-snapshot

The positions of inner hydroxide groups and aluminium ions in exfoliated kaolinite as indicators of the external chemical environment

inferred← citeshttps://doi.org/10.1039/c4cp05447dopenalex-snapshot

First principles characterization of silicate sites in clay surfaces

inferred← citeshttps://doi.org/10.1039/c5cp04189aopenalex-snapshot

Water adsorption in SAPO-34: elucidating the role of local heterogeneities and defects using dispersion-corrected DFT calculations

inferred← citeshttps://doi.org/10.1039/c5dt00590fopenalex-snapshot

Relationship between crystal structure and thermo-mechanical properties of kaolinite clay: beyond standard density functional theory

inferred← citeshttps://doi.org/10.1039/c5dt03785aopenalex-snapshot

Behaviour of the surface hydroxide groups of exfoliated kaolinite in the gas phase and during water adsorption

inferred← citeshttps://doi.org/10.1039/c6cp02289hopenalex-snapshot

Interaction of water with (silico)aluminophosphate zeotypes: a comparative investigation using dispersion-corrected DFT

inferred← citeshttps://doi.org/10.1039/c6cp04171jopenalex-snapshot

Experimental and computational studies of the roles of MgO and Zn in talc for the selective formation of 1,3-butadiene in the conversion of ethanol

inferred← citeshttps://doi.org/10.1039/c7cp04496hopenalex-snapshot

Transmutation effects on long-term Cs retention in phyllosilicate minerals from first principles

inferred← citeshttps://doi.org/10.1039/d1tc02901kopenalex-snapshot

Pressure-induced chemical decomposition of copper orthovanadate (α-Cu 3 V 2 O 8 )

inferred← citeshttps://doi.org/10.1039/d2cp00457gopenalex-snapshot

Towards an atomistic understanding of polymorphism in molecular solids

inferred← citeshttps://doi.org/10.1039/d3dt01126gopenalex-snapshot

A strontium ferrite modified separator for adsorption and catalytic conversion of polysulfides for excellent lithium–sulfur batteries

inferred← citeshttps://doi.org/10.1039/d3ta01896bopenalex-snapshot

Thermodynamics of calcined clays used in cementitious binders: origin to service life considerations

inferred← citeshttps://doi.org/10.1039/d5ta02295aopenalex-snapshot

Structural origin of disorder-induced ion conduction in NaFePO 4 cathode materials

inferred← citeshttps://doi.org/10.1039/d6lf00183aopenalex-snapshot

Adsorption of 2-aminobenzothiazole and para -toluenesulphonamide on kaolinite and montmorillonite surfaces: study using density functional theory (DFT)

inferred← citeshttps://doi.org/10.1063/1.4830405openalex-snapshot

Comparison between Gaussian-type orbitals and plane wave ab initio density functional theory modeling of layer silicates: Talc [Mg3Si4O10(OH)2] as model system

inferred← citeshttps://doi.org/10.1063/1.4898356openalex-snapshot

Water on BN doped benzene: A hard test for exchange-correlation functionals and the impact of exact exchange on weak binding

inferred← citeshttps://doi.org/10.1063/1.4981528openalex-snapshot

Accurate structures and energetics of neutral-framework zeotypes from dispersion-corrected DFT calculations

inferred← citeshttps://doi.org/10.1063/1.5009585openalex-snapshot

Retention of contaminants Cd and Hg adsorbed and intercalated in aluminosilicate clays: A first principles study

inferred← citeshttps://doi.org/10.1063/1.5085394openalex-snapshot

Benchmarking the performance of approximate van der Waals methods for the structural and energetic properties of SiO2 and AlPO4 frameworks

inferred← citeshttps://doi.org/10.1063/5.0083075openalex-snapshot

Hydrogen-bonding and nuclear quantum effects in clays

inferred← citeshttps://doi.org/10.1063/5.0152361openalex-snapshot

A fully quantum-mechanical treatment for kaolinite

inferred← citeshttps://doi.org/10.1103/physrevb.105.024512openalex-snapshot

Dispersion interactions in proposed covalent superhydride superconductors

inferred← citeshttps://doi.org/10.1103/physrevb.87.064110openalex-snapshot

Tkatchenko-Scheffler van der Waals correction method with and without self-consistent screening applied to solids

inferred← citeshttps://doi.org/10.1103/physrevb.89.075409openalex-snapshot

Stacking effects on the electronic and optical properties of bilayer transition metal dichalcogenides MoS 2 , MoSe 2 , WS 2 , and WSe 2

inferred← citeshttps://doi.org/10.1103/physrevb.89.094303openalex-snapshot

Vibrational and thermodynamic properties of GeSe in the quasiharmonic approximation

inferred← citeshttps://doi.org/10.1103/physrevb.94.165203openalex-snapshot

Pressure dependence of the band-gap energy in BiTeI

inferred← citeshttps://doi.org/10.1107/s1600576724000025openalex-snapshot

Crystal structure and elastic and phonon properties of realgar versus pressure

inferred← citeshttps://doi.org/10.1180/claymin.2015.050.3.05openalex-snapshot

Realistic molecular cluster models for exfoliated kaolinite

inferred← citeshttps://doi.org/10.1180/clm.2018.27openalex-snapshot

Structural, mechanical and Raman spectroscopic characterization of the layered uranyl silicate mineral, uranophane-α, by density functional theory methods

inferred← citeshttps://doi.org/10.1180/clm.2023.17openalex-snapshot

Theoretical analysis of the effect of doping with Na(I), K(I), Mg(II), Ca(II) and Fe(II) on the electronic and mechanical properties of pyrophyllite

inferred← citeshttps://doi.org/10.1186/s11671-017-2188-4openalex-snapshot

Structure and Electronic Properties of Transition Metal Doped Kaolinite Nanoclay

inferred← citeshttps://doi.org/10.1346/ccmn.2015.0630303openalex-snapshot

Methylene Blue Adsorption on the Basal Surfaces of Kaolinite: Structure and Thermodynamics from Quantum and Classical Molecular Simulation

inferred← citeshttps://doi.org/10.1515/358openalex-snapshot

Adsorption and Intercalation of Small Molecules on Kaolinite from Molecular Modelling Studies

inferred← citeshttps://doi.org/10.15344/2455-2372/2018/146openalex-snapshot

An Overview of Technologies and Selective Depressing Agents for Separating Chalcopyrite and Talc

inferred← citeshttps://doi.org/10.2138/am-2015-5068openalex-snapshot

Stability and adhesion of calcite/montmorillonite assembly

inferred← citeshttps://doi.org/10.2138/am-2015-5211ccbyncndopenalex-snapshot

Transition metal incorporation into mackinawite (tetragonal FeS)

inferred← citeshttps://doi.org/10.2138/am-2016-5407openalex-snapshot

Compressibility of 2 M 1 muscovite-paragonite series minerals: A computational study to 6 GPa

inferred← citeshttps://doi.org/10.2138/am-2022-8830openalex-snapshot

Correlation between Hinckley index and stacking order-disorder in kaolinite

inferred← citeshttps://doi.org/10.2477/jccj.2015-0008openalex-snapshot

Interlayer Bonding Energy of Mg-Chlorite: A Density Functional Theory Study

inferred← citeshttps://doi.org/10.3390/ijms25031604openalex-snapshot

Atrazine Desorption Mechanism from an Hydrated Calcium Montmorillonite—A DFT Molecular Dynamics Study

inferred← citeshttps://doi.org/10.3390/min13020280openalex-snapshot

On the Nature of Hydrophobic Organic Compound Adsorption to Smectite Minerals Using the Example of Hexachlorobenzene-Montmorillonite Interactions

inferred← citeshttps://doi.org/10.3390/min15060607openalex-snapshot

Dehydroxylation of Kaolinite: Evaluation of Activation Energy by Thermogravimetric Analysis and Density Functional Theory Insights

inferred← citeshttps://doi.org/10.3390/min15060648openalex-snapshot

Theoretical Study on Impact of Chemical Composition and Water Content on Mechanical Properties of Stratlingite Mineral

inferred← citeshttps://doi.org/10.3390/polym15163392openalex-snapshot

Synergistic Use of All-Acceptor Strategies for the Preparation of an Organic Semiconductor and the Realization of High Electron Transport Properties in Organic Field-Effect Transistors

inferred← citeshttps://doi.org/10.3390/polym15183713openalex-snapshot

Donor-Acceptor-Based Organic Polymer Semiconductor Materials to Achieve High Hole Mobility in Organic Field-Effect Transistors

inferred← citeshttps://doi.org/10.3390/sym12071125openalex-snapshot

Study on the Crystal Structure of Coal Kaolinite and Non-Coal Kaolinite: Insights from Experiments and DFT Simulations

inferred← citeshttps://doi.org/10.47749/t/unicamp.2022.1243811openalex-snapshot

Atomistic simulations of hexagonal ice and alternative cement matrices

inferred← citeshttps://doi.org/10.5194/ejm-33-647-2021openalex-snapshot

First-principles modeling of the infrared spectrum of Fe- and Al-bearing lizardite

inferred← citeshttps://doi.org/10.70675/6add745fz25e8z455fzadebz73dc0a1cef87openalex-snapshot

Atomic-scale study of pesticide interaction with soil mineral matter

inferred← citeshttps://doi.org/10.9727/jmsk.2014.27.4.271openalex-snapshot

Application of Computational Mineralogy to Studies of Hydroxyls in Clay Minerals

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