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Cellulose Structural Polymorphism in Plant Primary Cell Walls Investigated by High-Field 2D Solid-State NMR Spectroscopy and Density Functional Theory CalculationsHow Cellulose Elongates--A QM/MM Study of the Molecular Mechanism of Cellulose Polymerization in Bacterial CESA.Ion adsorption at the rutile-water interface: linking molecular and macroscopic properties.Experimental study of strontium adsorption on anatase nanoparticles as a function of size with a density functional theory and CD model interpretation.Surface protonation at the rutile (110) interface: explicit incorporation of solvation structure within the refined MUSIC model framework.Quantum mechanical investigations of heme structure and vibrational spectra: effects of conformation, oxidation state, and electric field.Tertiary model of a plant cellulose synthase.Anatase nanoparticle surface reactivity in NaCl media: a CD-MUSIC model interpretation of combined experimental and density functional theory studies.Quantum mechanical calculation of aqueuous uranium complexes: carbonate, phosphate, organic and biomolecular species.Plagioclase dissolution during CO₂-SO₂ cosequestration: effects of sulfate.Periodic density functional theory calculations of bulk and the (010) surface of goethite.Identification and characterization of a cellulose binding heptapeptide revealed by phage display.NMR spectroscopy of citrate in solids: cross-polarization kinetics in weakly coupled systems.Photodissolution of ferrihydrite in the presence of oxalic acid: an in situ ATR-FTIR/DFT study.MP2, density functional theory, and molecular mechanical calculations of C-H...pi and hydrogen bond interactions in a cellulose-binding module-cellulose model system.In situ structural characterization of ferric iron dimers in aqueous solutions: identification of μ-oxo species.Development of a ReaxFF reactive force field for titanium dioxide/water systems.Cellulose microfibril twist, mechanics, and implication for cellulose biosynthesis.Adsorption of carbon dioxide on Al/Fe oxyhydroxide.X-ray Absorption Spectroscopic Quantification and Speciation Modeling of Sulfate Adsorption on Ferrihydrite Surfaces.Sum-frequency-generation vibration spectroscopy and density functional theory calculations with dispersion corrections (DFT-D2) for cellulose Iα and Iβ.Surface speciation of phosphate on boehmite (gamma-AlOOH) determined from NMR spectroscopy.Comparison of multistandard and TMS-standard calculated NMR shifts for coniferyl alcohol and application of the multistandard method to lignin dimers.Sorption of the antibiotic ofloxacin to mesoporous and nonporous alumina and silica.Ferrihydrite reactivity toward carbon dioxide.Evaluating glutamate and aspartate binding mechanisms to rutile (α-TiO2) via ATR-FTIR spectroscopy and quantum chemical calculations.Development of a reactive force field for iron-oxyhydroxide systems.Adhesion of bacterial exopolymers to alpha-FeOOH: inner-sphere complexation of phosphodiester groups.Correlation of observed and model vibrational frequencies for aqueous organic acids: UV resonance Raman spectra and molecular orbital calculations of benzoic, salicylic, and phthalic acids.Silicate glass and mineral dissolution: calculated reaction paths and activation energies for hydrolysis of a q3 si by H3O+ using ab initio methods.Influence of glycosidic linkage neighbors on disaccharide conformation in vacuum.The role of structured water in the calibration and interpretation of theoretical IR spectra.Correction to X-ray Absorption Spectroscopic Quantification and Speciation Modeling of Sulfate Adsorption on Ferrihydrite Surfaces.The mechanism responsible for extraordinary Cs ion selectivity in crystalline silicotitanate.Model bacterial extracellular polysaccharide adsorption onto silica and alumina: quartz crystal microbalance with dissipation monitoring of dextran adsorption.Hydrogen-Bonding Network and OH Stretch Vibration of Cellulose: Comparison of Computational Modeling with Polarized IR and SFG Spectra.Density functional theory modeling of chromate adsorption onto ferrihydrite nanoparticles.ATR-FTIR and density functional theory study of the structures, energetics, and vibrational spectra of phosphate adsorbed onto goethite.Interaction energy and the shift in OH stretch frequency on hydrogen bonding for the H2O --> H2O, CH3OH --> H2O, and H2O --> CH3OH dimers.Solid-state NMR and computational chemistry study of mononucleotides adsorbed to alumina.
P50
Q28818077-21AB3A64-2379-4C5B-97C3-088137FD600DQ30300002-52C86BD6-2D2E-4171-A841-7E59EC58AAF4Q30350959-95000148-C84E-4B0B-A3BB-3815B177FCB0Q30369909-69BE390A-DE3D-4C54-8FB8-94025B09CE06Q30372503-9E58AB1C-0823-488B-94F4-3EEE02B79A6CQ30373770-83142C9D-F11C-4495-B724-894CD3EBBF03Q30416713-BC2A4779-5095-481B-BEC1-14B879B664B8Q30431604-546C1131-DD93-4676-B955-4FB3447C0A8AQ33494735-D647B6B4-D522-4040-A853-EA6609266BE4Q35535778-F6972641-EEBC-4523-AA14-F84C691ED757Q36693605-F04C0811-278D-4422-9F8B-26ED8708EAA6Q38316440-0DA812FF-DD2D-41BE-A329-337551540226Q40119354-7CE51F04-AA89-4F19-A5A5-F229A9788FBBQ42848653-4315796B-435E-4CCF-ADA6-B9021EFC60B9Q43004746-982458C4-BE81-4CEB-AF83-05FFE6D44A13Q43435533-A09288C8-4716-4EEF-B1BB-12EA66E9606EQ43550987-35B8840C-F462-45DB-B0DE-DC8262675E50Q43676034-739E7B27-91C1-41C6-9A58-D73503BE2EE1Q43934875-3E68F7DE-6510-4441-9654-63E9A8078638Q44082203-711CE03A-727E-46BA-B42B-129CA6D25F39Q44807635-B5EE1B66-8C80-41C5-BBF9-A33699F2CE16Q44950530-75E97273-9497-4B1E-AA13-D38BD2A8EAB2Q45118375-35F7CF39-B48B-499A-B95E-5FBE8F5B034CQ45252935-473CC135-7C52-4752-8F0C-5D457C6798E0Q45949576-A4979A53-D0B5-4026-AE14-649A851DE7E7Q45980544-0A3FCD62-36D0-4DE3-A8A9-6F4984B41C4DQ46230837-25B24469-A277-4C44-BE13-315CF470BFB3Q46284708-FABBAEF4-EADA-46FF-B0CC-940CEB7FE0F9Q46618057-7B90E097-3FB0-4281-BEF6-E04E00461ADFQ46879376-007F9525-B61F-4225-B0C5-B97FAF5428C8Q46895193-29D1B668-9470-4C4B-AAA3-1E6F5A0E694DQ46953997-41F4B7EC-5850-42CB-86A2-10C67DDFFCCEQ48133112-9ED00CA7-AE3D-4710-A9A7-F6F43091E98DQ50625178-6852CF18-FFBA-4078-B74C-55AD306E63D1Q50700019-41AB3985-F897-4860-8BAB-8613451FCC67Q51575160-AF4794EB-CA80-4E98-B037-18636F586E4DQ52369811-2CF70FF5-41AD-4365-828E-AF0DDCEA7F83Q53361101-53066F43-E081-40BB-8E63-1DBD2A41F931Q53500761-E1F971F6-4799-40CF-A913-E5679E029367Q53586755-B93DF9A2-7D85-4933-BBBF-094C61910C59
P50
description
hulumtues
@sq
onderzoeker
@nl
researcher
@en
հետազոտող
@hy
name
James D Kubicki
@ast
James D Kubicki
@en
James D Kubicki
@es
James D Kubicki
@nl
James D Kubicki
@sl
type
label
James D Kubicki
@ast
James D Kubicki
@en
James D Kubicki
@es
James D Kubicki
@nl
James D Kubicki
@sl
prefLabel
James D Kubicki
@ast
James D Kubicki
@en
James D Kubicki
@es
James D Kubicki
@nl
James D Kubicki
@sl
P1053
I-1843-2012
P106
P21
P31
P3829
P496
0000-0002-9277-9044