Adsorption of β-d-glucose and cellobiose on kaolinite surfaces: Density functional theory (DFT) approach
Bibliographic record
Abstract
No abstract is available for this record. The assistant can identify its topic from the title, but cannot infer the study’s results.
Source: Not provided · Quality: missing
Research context
OpenAlex topics: Clay minerals and soil interactions · Iron oxide chemistry and applications · Soil and Unsaturated Flow
SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.
References (63)
Show source-provided references
1. Hydrogen-atom positions in kaolinite by neutron profile refinement10.1346/CCMN.1983.0310504 ↗
2. DFT study of methanol conversion to hydrocarbons in a zeolite catalyst10.1002/qua.10417 ↗
3. Adsorption properties of Ca-2+ on Na-kaolinite and its effect on flocculation using polyacrylamides10.1016/0166-6622(88)80009-X ↗
4. Charge effects in the adsorption of polyacrylamides on sodium kaolinite and its flocculation10.1016/0032-5910(88)80065-2 ↗
5. First-principles modeling of the infrared spectrum of kaolinite10.2138/am-2001-11-1201 ↗
6. Upper limit of the OH⋯O hydrogen bond. Ab initio study of the kaolinite structure10.1021/jp0124802 ↗
7. Application of numerical basis sets to hydrogen bonded systems: a density functional theory study10.1063/1.1876152 ↗
8. Rietveld refinement of the kaolinite structure at 1.5-K10.1346/CCMN.1993.0410613 ↗
9. Rietveld refinement and fourier-transform infrared spectroscopic study of the dickite structure at low-temperature10.1346/CCMN.1993.0410304 ↗
10. Rietveld refinement of non-hydrogen atomic positions in kaolinite10.1346/CCMN.1989.0370401 ↗
11. Surface chemistry of kaolinite 1. Surface leaching10.1071/CH9682367 ↗
12. Surface chemistry of kaolinite 2. Catalysis of butane decomposition10.1071/CH9721843 ↗
13. Surface chemistry of kaolinite 3. Microelectrophoresis10.1071/CH9721857 ↗
14. Properties of paper coated with kaolin: the influence of the rheological modifier10.1016/j.clay.2005.03.010 ↗
15. Static and dynamic structure of water in hydrated kaolinites.1. The static structure10.1346/CCMN.1984.0320511 ↗
16. DMol(3) DFT studies: from molecules and molecular environments to surfaces and solids10.1016/S0927-0256(00)00008-2 ↗
17. From molecules to solids with the DMol(3) approach10.1063/1.1316015 ↗
18. Modification of the hydroxyl surface of kaolinite through mechanochemical treatment followed by intercalation with potassium acetate10.1021/la0201422 ↗
19. Modification of kaolinite surfaces through mechanochemical treatment — a mid-IR and near-IR spectroscopic study10.1016/S1386-1425(02)00033-1 ↗
20. A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H–Pu10.1063/1.3382344 ↗
21. H2O hydrogen bonding in density-functional theory10.1103/PhysRevB.55.R10157 ↗
22. Periodic ab initio Hartree-Fock calculations of the low-symmetry mineral kaolinite10.1021/j100190a047 ↗
23. All-atom ab initio energy minimization of the kaolinite crystal structure10.2138/am-1997-7-801 ↗
24. Water on the hydroxylated (001) surface of kaolinite: from monomer adsorption to a flat 2D wetting layer10.1016/j.susc.2007.12.032 ↗
25. Adsorption and rheological studies of sodium carboxymethyl cellulose onto kaolin: effect of degree of substitution10.1016/S0927-7757(97)00222-7 ↗
26. The adsorption of starch derivatives onto kaolin10.1016/S0927-7757(96)03881-2 ↗
27. On the accuracy of DFT for describing hydrogen bonds: dependence on the bond directionality10.1021/jp0377073 ↗
28. Organic modification of the interlayer surface of kaolinite with propanediols by transesterification10.1039/b211844k ↗
29. Desorption of water during the drying of clay minerals. Enthalpy and entropy variation10.1016/S0272-8842(98)00050-9 ↗
30. Adsorption energies of mercury-containing species on CaO and temperature effects on equilibrium constants predicted by density functional theory calculations10.1021/la803310w ↗
31. Koch · 2001
32. Theory of hydrogen-bond10.1021/cr60277a004 ↗
33. Modification of the interlayer surface of kaolinite with methoxy groups10.1021/la991453o ↗
34. Competitive and cooperative adsorption of polymers and surfactants on kaolinite surfaces10.1016/0166-6622(86)80326-2 ↗
35. Static and dynamic structure of water in hydrated kaolinites.2. The dynamic structure10.1016/0021-9797(85)90165-1 ↗
36. Structure and hydrogen-bond dynamics of water–dimethyl sulfoxide mixtures by computer-simulations10.1063/1.464521 ↗
37. Special points for Brillouin-Zone integrations10.1103/PhysRevB.13.5188 ↗
38. Electronic population analysis on LCAO-MO molecular wave functions. 110.1063/1.1740588 ↗
39. Traditional and new applications for kaolin, smectite, and palygorskite: a general overview10.1016/S0169-1317(00)00016-8 ↗
40. Murray · 2006
41. Engineered clay products for the paper industry10.1016/j.clay.2004.12.005 ↗
42. Refinement of the kaolinite structure from single-crystal synchrotron data10.1346/CCMN.1999.0470411 ↗
43. Polymer clay self-assembly complexes on paper10.1002/app.26390 ↗
44. Generalized gradient approximation made simple10.1103/PhysRevLett.77.3865 ↗
45. Purves · 2001
46. On the accuracy of density-functional theory exchange-correlation functionals for H bonds in small water clusters: benchmarks approaching the complete basis set limit10.1063/1.2790009 ↗
47. First-principle study of polytype structures of 1:1 dioctahedral phyllosilicates10.2138/am-2004-11-1201 ↗
48. Gaussian density functional calculations on hydrogen-bonded systems10.1021/ja00037a055 ↗
49. Correlation of melting points of inositols with hydrogen bonding patterns10.1039/b606107a ↗
50. Atom positions in highly ordered kaolinite10.1346/CCMN.1983.0310505 ↗
51. Molecular dynamics modeling of clay minerals 1. Gibbsite, kaolinite, pyrophyllite, and beidellite10.1021/jp961577z ↗
52. Hydrogen bond in layered materials: structural and vibrational properties of kaolinite by a periodic B3LYP approach10.1021/cm060227e ↗
53. Ab initio molecular dynamics study of adsorption sites on the (001) surfaces of 1:1 dioctahedral clay minerals10.1021/jp026391g ↗
54. Theoretical study of adsorption sites on the (001) surfaces of 1:1 clay minerals10.1021/la010914e ↗
55. Ab initio molecular dynamics study of a monomolecular water layer on octahedral and tetrahedral kaolinite surfaces10.1021/jp037121g ↗
56. Chemically modified kaolinite. Grafting of methoxy groups on the interlamellar aluminol surface of kaolinite10.1039/jm9960601679 ↗
57. Aluminosilicate nanocomposite materials. Poly(ethylene glycol)-kaolinite intercalates10.1021/cm9505299 ↗
58. Computer simulation of water molecules at kaolinite and silica surfaces10.1039/b004000m ↗
59. Warner · 1995
60. What is the structure of kaolinite? Reconciling theory and experiment10.1021/jp810448t ↗
61. Current world status of kaolin from south–west England
62. Verification of the triclinic crystal-structure of kaolinite10.1346/CCMN.1988.0360303 ↗
63. Dispersion of kaolinite and talc in aqueous solution: nano-morphology and nano-bubble entrapment10.1016/S0892-6875(02)00034-1 ↗