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Periodic ab initio Hartree-Fock calculations of the low-symmetry mineral kaolinite
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inferred← citeshttps://doi.org/10.2139/ssrn.4665759openalex-extracted
A Theoretical Investigation on the Effects of Pressures on the Adsorption Behaviors of Water Molecules on Kaolinite (001) Surface with Different Coverages
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Basis sets for ab initio periodic Hartree?Fock studies of zeolite/adsorbate interactions: He, Ne, and Ar in silica sodalite
inferred← citeshttps://doi.org/10.1002/(sici)1097-461x(1997)64:3<301::aid-qua4>3.0.co;2-#openalex-snapshot
Geometry optimization of polymers by the elongation method
inferred← citeshttps://doi.org/10.1002/jrs.722openalex-snapshot
Raman spectroscopy of kaolinites using different excitation wavelengths
inferred← citeshttps://doi.org/10.1006/jcis.1998.5855openalex-snapshot
Modification of the Kaolinite Hydroxyl Surfaces through Intercalation with Potassium Acetate under Pressure
inferred← citeshttps://doi.org/10.1006/jcis.1999.6177openalex-snapshot
Modification of Kaolinite Surfaces through Intercalation with Potassium Acetate, II
inferred← citeshttps://doi.org/10.1006/jcis.2000.6807openalex-snapshot
Rehydration and Phase Changes of Potassium Acetate-Intercalated Halloysite at 298 K
inferred← citeshttps://doi.org/10.1006/jcis.2001.7591openalex-snapshot
Mechanochemical Treatment of Kaolinite
inferred← citeshttps://doi.org/10.1007/0-306-47066-7_18openalex-snapshot
Electronic Structure Theory for Zeolites
inferred← citeshttps://doi.org/10.1007/978-3-540-71211-4_3openalex-snapshot
8.1.5.10 Kaolin group and related silicates
inferred← citeshttps://doi.org/10.1007/bf00202134openalex-snapshot
Theoretical study of the electrostatic potential of an idealized semi-infinite crystal of talc and vibrational frequencies of an adsorbed proton
inferred← citeshttps://doi.org/10.1007/bf00203298openalex-snapshot
Ab initio calculated electron densities for tetrahedral sheet [H2Si2O5]∞ in phyllosilicates
inferred← citeshttps://doi.org/10.1007/bf02431178openalex-snapshot
Creating chiral centres in zeolite Y by the introduction of R-1,3-dithiane 1-oxide as a modifier: Computer simulation of the modifier stability
inferred← citeshttps://doi.org/10.1007/s00269-003-0347-xopenalex-snapshot
Effect of the Si/Al ordering on structural parameters and the energetic stabilization of vermiculites ? a theoretical study
inferred← citeshttps://doi.org/10.1007/s10450-019-00194-3openalex-snapshot
First-principles study on adsorption behavior of as on the kaolinite (001) and (00$$\bar {1}$$) surfaces
inferred← citeshttps://doi.org/10.1007/s10820-006-9003-3openalex-snapshot
Theoretical Study of Benzene Interaction on Kaolinite
inferred← citeshttps://doi.org/10.1007/s10904-017-0728-0openalex-snapshot
Preparation of Magnetic Kaolinite Nanotubes for the Removal of Methylene Blue from Aqueous Solution
inferred← citeshttps://doi.org/10.1007/s10973-010-0917-3openalex-snapshot
Thermal analysis and Infrared emission spectroscopic study of kaolinite–potassium acetate intercalate complex
inferred← citeshttps://doi.org/10.1007/s10973-011-2038-zopenalex-snapshot
Thermal behavior analysis of kaolinite–dimethylsulfoxide intercalation complex
inferred← citeshttps://doi.org/10.1016/b978-012164135-1/50009-5openalex-snapshot
Electronic Structure
inferred← citeshttps://doi.org/10.1016/b978-012384245-9/50019-0openalex-snapshot
Molecular Models of Cesium Sorption on Kaolinite
inferred← citeshttps://doi.org/10.1016/j.apsusc.2014.08.162openalex-snapshot
Theoretical study of heavy metal Cd, Cu, Hg, and Ni(II) adsorption on the kaolinite(001) surface
inferred← citeshttps://doi.org/10.1016/j.apsusc.2023.157804openalex-snapshot
Specific adsorption induced electric double layer on gallium-based liquid metal electrode
inferred← citeshttps://doi.org/10.1016/j.ceramint.2015.01.085openalex-snapshot
Preparation of kaolinite nanotubes by a solvothermal method
inferred← citeshttps://doi.org/10.1016/j.chemphys.2013.08.009openalex-snapshot
Inelastic neutron scattering analysis of the thermal decomposition of kaolinite to metakaolin
inferred← citeshttps://doi.org/10.1016/j.clay.2006.07.001openalex-snapshot
Exfoliation/delamination of kaolinite by low-temperature washing of kaolinite–urea intercalates
inferred← citeshttps://doi.org/10.1016/j.clay.2012.11.002openalex-snapshot
Adsorption of β-d-glucose and cellobiose on kaolinite surfaces: Density functional theory (DFT) approach
inferred← citeshttps://doi.org/10.1016/j.clay.2013.08.045openalex-snapshot
Adsorption and diffusion of Pb(II) on the kaolinite(001) surface: A density-functional theory study
inferred← citeshttps://doi.org/10.1016/j.clay.2013.12.027openalex-snapshot
Structural, textural and protein adsorption properties of kaolinite and surface modified kaolinite adsorbents
inferred← citeshttps://doi.org/10.1016/j.clay.2014.09.034openalex-snapshot
Novel method for preparation of calcined kaolin intercalation compound-based geopolymer
inferred← citeshttps://doi.org/10.1016/j.clay.2015.04.008openalex-snapshot
The molecular structure of kaolinite–potassium acetate intercalation complexes: A combined experimental and molecular dynamic simulation study
inferred← citeshttps://doi.org/10.1016/j.clay.2019.105241openalex-snapshot
Thermal stability and E. coli adsorption of kaolinite nanotubes
inferred← citeshttps://doi.org/10.1016/j.comptc.2013.09.025openalex-snapshot
The DFT study of adsorption of 2,4-dinitrotoluene on kaolinite surfaces
inferred← citeshttps://doi.org/10.1016/j.comptc.2014.07.004openalex-snapshot
Quantum chemical study of the adsorption of water molecules on kaolinite surfaces
inferred← citeshttps://doi.org/10.1016/j.comptc.2014.10.021openalex-snapshot
Theoretical study of interaction of amide molecules with kaolinite
inferred← citeshttps://doi.org/10.1016/j.cplett.2005.06.052openalex-snapshot
Intercalation of dimethyl sulphoxide in kaolinite: Molecular dynamics simulation study
inferred← citeshttps://doi.org/10.1016/j.cplett.2019.136639openalex-snapshot
Effect of the basal spacing on CH4 diffusion in kaolinite
inferred← citeshttps://doi.org/10.1016/j.jngse.2017.11.026openalex-snapshot
Monte Carlo simulations of methane adsorption on kaolinite as a function of pore size
inferred← citeshttps://doi.org/10.1016/j.jpcs.2010.10.019openalex-snapshot
Stability of the compounds obtained by intercalating potassium acetate molecules into kaolinite from coal measures
inferred← citeshttps://doi.org/10.1016/j.matlet.2006.07.057openalex-snapshot
The effect of microwave on preparation of kaolinite/dimethylsulfoxide composite during intercalation process
inferred← citeshttps://doi.org/10.1016/j.molstruc.2011.02.053openalex-snapshot
Mid-infrared and near-infrared spectroscopic study of kaolinite-potassium acetate intercalation complex
inferred← citeshttps://doi.org/10.1016/j.mtcomm.2018.12.011openalex-snapshot
First-principles calculations of methane adsorption at different coverage on the kaolinite (001) surface
inferred← citeshttps://doi.org/10.1016/j.physb.2023.415554openalex-snapshot
First-principles analysis on phase transition, atomic, electronic, and mechanical properties of kaolinite under pressures
inferred← citeshttps://doi.org/10.1016/j.powtec.2020.11.063openalex-snapshot
Synthesis of superacid sulfated TiO2 prepared by sol-gel method and its use as a titania precursor in obtaining a kaolinite/TiO2 nano-hybrid composite
inferred← citeshttps://doi.org/10.1016/j.saa.2014.08.120openalex-snapshot
Chemical bonding and electronic structures of microcline, orthoclase and the plagioclase series by X-ray photoelectron spectroscopy
inferred← citeshttps://doi.org/10.1016/j.ssc.2024.115479openalex-snapshot
A theoretical investigation of water adsorption on the compressed (001) surface of kaolinite under pressure
inferred← citeshttps://doi.org/10.1016/j.susc.2023.122319openalex-snapshot
First principles investigation on adsorption mechanism of As(OH)3 on the kaolinite (001) surface
inferred← citeshttps://doi.org/10.1016/j.tca.2010.02.014openalex-snapshot
Thermal behavior and decomposition of kaolinite–potassium acetate intercalation composite
inferred← citeshttps://doi.org/10.1016/s0009-2614(00)01412-3openalex-snapshot
Ab initio density functional theory applied to the structure and proton dynamics of clays
inferred← citeshttps://doi.org/10.1016/s0009-2614(98)00141-9openalex-snapshot
Approximation of the Mulliken-type charges for the oxygen atoms of all-siliceous zeolites
inferred← citeshttps://doi.org/10.1016/s0022-2860(96)09488-4openalex-snapshot
FTIR spectroscopic study of intercalated kaolinite
inferred← citeshttps://doi.org/10.1016/s0022-2860(97)00414-6openalex-snapshot
Ab initio investigations pertaining to aluminum in tetrahedral versus octahedral sites of clay minerals
inferred← citeshttps://doi.org/10.1016/s0065-3276(08)60531-6openalex-snapshot
The Discrete Variational Method in Density Functional Theory and its Applications to Large Molecules and Solid-State Systems
inferred← citeshttps://doi.org/10.1016/s0166-1280(01)00741-2openalex-snapshot
Theoretical study of interactions of dickite and kaolinite with small organic molecules
inferred← citeshttps://doi.org/10.1016/s0166-1280(02)00320-2openalex-snapshot
Theoretical study of cation substitution in trioctahedral sheet of phyllosilicates. An effect on inner OH group
inferred← citeshttps://doi.org/10.1016/s0166-1280(97)00164-4openalex-snapshot
Computational design of clay minerals: hydration of Mg-exchange cation located in ditrigonal cavity
inferred← citeshttps://doi.org/10.1016/s1381-1169(00)00455-6openalex-snapshot
Approximation of the Mulliken charges and dipole moments of the oxygen atoms of aluminophosphate sieves
inferred← citeshttps://doi.org/10.1016/s1386-1425(02)00033-1openalex-snapshot
Modification of kaolinite surfaces through mechanochemical treatment—a mid-IR and near-IR spectroscopic study
inferred← citeshttps://doi.org/10.1016/s1573-4285(04)80041-3openalex-snapshot
Raman and Infrared Spectroscopic Studies of Kaolinite Surfaces Modified by Intercalation
inferred← citeshttps://doi.org/10.1021/acs.inorgchem.5c04409openalex-snapshot
Layer Thickness-Dependent Electronic and Mechanical Properties of Two-Dimensional Kaolinite Nanosheets
inferred← citeshttps://doi.org/10.1021/cm060227eopenalex-snapshot
Hydrogen Bond in Layered Materials: Structural and Vibrational Properties of Kaolinite by a Periodic B3LYP Approach
inferred← citeshttps://doi.org/10.1021/jp0013255openalex-snapshot
Vibrational Spectra and Structure of Kaolinite: A Computer Simulation Study
inferred← citeshttps://doi.org/10.1021/jp810448topenalex-snapshot
What Is the Structure of Kaolinite? Reconciling Theory and Experiment
inferred← citeshttps://doi.org/10.1021/jp952264ropenalex-snapshot
Periodic Hartree−Fock Study of TiS2
inferred← citeshttps://doi.org/10.1021/jp952864qopenalex-snapshot
Toward an Understanding of Zeolite Y as a Cracking Catalyst with the Use of Periodic Charge Equilibration
inferred← citeshttps://doi.org/10.1021/jp9618789openalex-snapshot
Periodic Hartree−Fock Study of LixTiS2, 0 ≤ x ≤ 1: The Structural, Elastic, and Electronic Effects of Lithium Intercalation in TiS2
inferred← citeshttps://doi.org/10.1021/jp9900281openalex-snapshot
A Molecular Dynamics Study of Structure and Short-time Dynamics of Water in Kaolinite
inferred← citeshttps://doi.org/10.1021/la001114ropenalex-snapshot
Modification of the Hydroxyl Surface in Cesium Acetate Intercalated Kaolinite
inferred← citeshttps://doi.org/10.1021/la001453kopenalex-snapshot
Modification of Kaolinite Surfaces by Mechanochemical Treatment
inferred← citeshttps://doi.org/10.1021/la981755aopenalex-snapshot
Modification of Kaolinite Surfaces with Cesium Acetate at 25, 120, and 220 °C
inferred← citeshttps://doi.org/10.1023/a:1011912404857openalex-snapshot
Ab Initio Study of the Nonequivalence of Adsorption of D- and L-Peptides on Clay Mineral Surfaces
inferred← citeshttps://doi.org/10.1023/a:1019137616697openalex-snapshot
Heterogeneous enantioselective catalysts: can molecular simulation techniques aid the design of improved catalysts?
inferred← citeshttps://doi.org/10.1023/a:1019981505712openalex-snapshot
Detection of four different OH-groups in ground kaolinite with controlled-rate thermal analysis
inferred← citeshttps://doi.org/10.1023/a:1023301504396openalex-snapshot
Hydrazine-hydrate intercalated halloysite under controlled-rate thermal analysis conditions
inferred← citeshttps://doi.org/10.1039/a909293eopenalex-snapshot
Ab initio study of MoS2 and Li adsorbed on the (1010) face of MoS2
inferred← citeshttps://doi.org/10.1039/b004000mopenalex-snapshot
Computer simulation of water molecules at kaolinite and silica surfaces
inferred← citeshttps://doi.org/10.1039/b004698lopenalex-snapshot
The interaction of nitrobenzene with the hydrate basal surface of montmorillonite: an ab initio study
inferred← citeshttps://doi.org/10.1039/b400554fopenalex-snapshot
Structure and dynamics of interlayer species in a hydrated Zn-vermiculite. A molecular dynamics study
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/10.1063/1.464835openalex-snapshot
A study of the energetics of the Cl2/MgO(001) interface using correlation corrected periodic Hartree–Fock theory
inferred← citeshttps://doi.org/10.1063/1.465187openalex-snapshot
Correlation corrected periodic Hartree–Fock study of the interactions between water and the (001) magnesium oxide surface
inferred← citeshttps://doi.org/10.1063/1.470100openalex-snapshot
A general quantum chemical approach to study the locally perturbed periodic systems: A new development of the ab initio crystal elongation method
inferred← citeshttps://doi.org/10.1063/1.4804306openalex-snapshot
Structure of kaolinite and influence of stacking faults: Reconciling theory and experiment using inelastic neutron scattering analysis
inferred← citeshttps://doi.org/10.1070/rc1999v068n04abeh000485openalex-snapshot
Electron density and traditional structural chemistry of silicates
inferred← citeshttps://doi.org/10.1080/05704928.2017.1363772openalex-snapshot
Preparation and characterization by infrared emission spectroscopy and applications of new mineral-based composite materials of biomedical interest
inferred← citeshttps://doi.org/10.1088/0256-307x/26/5/059101openalex-snapshot
Theoretical Studies on Defects of Kaolinite in Clays
inferred← citeshttps://doi.org/10.1088/0256-307x/29/3/036801openalex-snapshot
Adsorption, Diffusion, and Dissociation of H 2 O on Kaolinite (001): a Density Functional Study
inferred← citeshttps://doi.org/10.1088/1674-1056/26/7/079101openalex-snapshot
Density functional theory investigation of carbon monoxide adsorption on the kaolinite (001) surface
inferred← citeshttps://doi.org/10.1103/physrevb.56.1834openalex-snapshot
Electronic structure, chemical bonding, and hyperfine parameters in layered silicates
inferred← citeshttps://doi.org/10.1103/physrevb.84.075120openalex-snapshot
Optical gap and native point defects in kaolinite studied by the GGA-PBE, HSE functional, and GW approaches
inferred← citeshttps://doi.org/10.1134/s1061933x06030033openalex-snapshot
Determination of the surface properties of untreated and chemically treated kaolinites by inverse gas chromatography
inferred← citeshttps://doi.org/10.1163/156856794x00540openalex-snapshot
Silver clusters in the cages of zeolites: A quantum chemical study
inferred← citeshttps://doi.org/10.1179/175355507x236713openalex-snapshot
Novel method for preparation of kaolinite intercalation composite
inferred← citeshttps://doi.org/10.1180/000985598545930openalex-snapshot
Kinetics of Deintercalation of Potassium Acetate from Kaolinite — A Raman Spectroscopic Study
inferred← citeshttps://doi.org/10.1180/claymin.1997.032.3.09openalex-snapshot
Kaolinite hydroxyls – a Raman microscopy study
inferred← citeshttps://doi.org/10.1180/claymin.1997.032.4.09openalex-snapshot
The structure of an intercalated ordered kaolinite — a Raman microscopy study
inferred← citeshttps://doi.org/10.1180/clm.2018.28openalex-snapshot
Investigation, using density function theory, of coverage of the kaolinite (001) surface during hydrogen adsorption
inferred← citeshttps://doi.org/10.1201/9780203021354.ch2openalex-snapshot
Molecular Modeling of Clay Mineral Structure and Surface Chemistry
inferred← citeshttps://doi.org/10.1346/ccmn.1993.0410613openalex-snapshot
Rietveld Refinement of the Kaolinite Structure at 1.5 K
inferred← citeshttps://doi.org/10.1346/ccmn.1995.0430407openalex-snapshot
Nature of Structural Disorder in Natural Kaolinites: A New Model Based on Computer Simulation of Powder Diffraction Data and Electrostatic Energy Calculation
inferred← citeshttps://doi.org/10.1346/ccmn.1997.0450407openalex-snapshot
Intercalation of Halloysite: A Raman Spectroscopic Study
inferred← citeshttps://doi.org/10.1346/ccmn.1998.0460307openalex-snapshot
Hydroxyl Deformation in Kaolins
inferred← citeshttps://doi.org/10.1346/ccmn.1998.0460411openalex-snapshot
Combination Bands in the Infrared Spectroscopy of Kaolins—A Drift Spectroscopic Study
inferred← citeshttps://doi.org/10.1346/ccmn.1999.0470411openalex-snapshot
Refinement of the Kaolinite Structure From Single-Crystal Synchrotron Data
inferred← citeshttps://doi.org/10.1346/ccmn.2011.0590507openalex-snapshot
First-Principles Study of Isomorphic (‘Dual-Defect’) Substitution in Kaolinite
inferred← citeshttps://doi.org/10.1346/ccmn.2012.0600309openalex-snapshot
Effects of Mg, Ca, and Fe(II) Doping on the Kaolinite (001) Surface with H2O Adsorption
inferred← citeshttps://doi.org/10.1346/ccmn.2014.0620208openalex-snapshot
First Principles Ab Initio Study of CO2 Adsorption on the Kaolinite (001) Surface
inferred← citeshttps://doi.org/10.1346/cms-wls-12.1openalex-snapshot
An Introduction to Molecular Modeling
inferred← citeshttps://doi.org/10.1346/cms-wls-12.4openalex-snapshot
Molecular Models of Metal Sorption on Clay Minerals
inferred← citeshttps://doi.org/10.1346/cms-wls-13.2openalex-snapshot
Raman Spectroscopy of Kaolinite and Selected Intercalates
inferred← citeshttps://doi.org/10.1366/0003702981942780openalex-snapshot
Raman Spectroscopy of the Kaolinite Hydroxyls at 77 K
inferred← citeshttps://doi.org/10.1366/0003702991946073openalex-snapshot
Raman Spectroscopy of the Low-Frequency Region of Kaolinite at 298 and 77 K
inferred← citeshttps://doi.org/10.20381/ruor-3348openalex-snapshot
Adsorption and Desorption Behaviour of Organic Molecules on Kaolinite Particles in Non-aqueous Media
inferred← citeshttps://doi.org/10.2136/sssaspecpub55.c2openalex-snapshot
Computational Chemistry in the Future of Soil Chemistry
inferred← citeshttps://doi.org/10.2136/sssaspecpub59.c5openalex-snapshot
Molecular Models of Radionuclide Interaction with Soil Minerals
inferred← citeshttps://doi.org/10.2138/am-1996-11-1213openalex-snapshot
Ab initio periodic Hartree-Fock study of lizardite 1T
inferred← citeshttps://doi.org/10.2138/am-1997-7-801openalex-snapshot
All-atom ab initio energy minimization of the kaolinite crystal structure
inferred← citeshttps://doi.org/10.2138/am-1998-1-208openalex-snapshot
Single-crystal Raman spectroscopy study of dickite
inferred← citeshttps://doi.org/10.2138/am-1998-11-1206openalex-snapshot
The effect of pressure on the intercalation of an ordered kaolinite
inferred← citeshttps://doi.org/10.2138/am-2001-11-1201openalex-snapshot
First-principles modeling of the infrared spectrum of kaolinite
inferred← citeshttps://doi.org/10.2138/am-2002-0720openalex-snapshot
The nature of disorder in montmorillonite by simulation of X-ray powder patterns
inferred← citeshttps://doi.org/10.22146/ijc.68599openalex-snapshot
Selecting Suitable Functionals and Basis Sets on the Study Structural and Adsorption of Urea-Kaolinite System Using Cluster Method
inferred← citeshttps://doi.org/10.3390/cryst11060618openalex-snapshot
DFT Study of Electronic Structure and Optical Properties of Kaolinite, Muscovite, and Montmorillonite
inferred← citeshttps://doi.org/10.3390/min10040368openalex-snapshot
Effect of Mg(II) and Na(I) Doping on the Electronic Structure and Mechanical Properties of Kaolinite
inferred← citeshttps://doi.org/10.3390/min11080856openalex-snapshot
Theoretical Investigation on Rare Earth Elements of Y, Nd and La Atoms’ Adsorption on the Kaolinite (001) and (001¯) Surfaces
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