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List of works by James D. Kubicki

A perspective on iron (Fe) in the atmosphere: air quality, climate, and the ocean

scientific article published in 2022

ATR-FTIR and density functional theory study of the structures, energetics, and vibrational spectra of phosphate adsorbed onto goethite

scientific article

Adhesion of bacterial exopolymers to alpha-FeOOH: inner-sphere complexation of phosphodiester groups

scientific article published in December 2004

Adsorption of Organic Acids and Phosphate to an Iron (Oxyhydr)oxide Mineral: A Combined Experimental and Density Functional Theory Study

scientific article published on 31 March 2020

Adsorption of carbon dioxide on Al/Fe oxyhydroxide

scientific article published on 6 February 2013

Adsorption of nitrate on kaolinite surfaces: a theoretical study

scientific article published on 04 September 2012

Anatase nanoparticle surface reactivity in NaCl media: a CD-MUSIC model interpretation of combined experimental and density functional theory studies.

scientific article

Cellulose Structural Polymorphism in Plant Primary Cell Walls Investigated by High-Field 2D Solid-State NMR Spectroscopy and Density Functional Theory Calculations

scientific article (publication date: 13 June 2016)

Cellulose microfibril twist, mechanics, and implication for cellulose biosynthesis

scientific article published on 13 March 2013

Comparison of multistandard and TMS-standard calculated NMR shifts for coniferyl alcohol and application of the multistandard method to lignin dimers

scientific article published on 14 February 2011

Comparisons of multilayer H2O adsorption onto the (110) surfaces of alpha-TiO2 and SnO2 as calculated with density functional theory

scientific article published on 20 August 2008

Connecting Thermodynamics of Alkali Ion Exchange on the Quartz (101) Surface with Density Functional Theory Calculations

scientific article published in 2022

Correction to X-ray Absorption Spectroscopic Quantification and Speciation Modeling of Sulfate Adsorption on Ferrihydrite Surfaces

scientific article published on 17 May 2017

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

scientific article published on 30 November 2004

Density functional theory modeling of chromate adsorption onto ferrihydrite nanoparticles

scientific article published in March 2018

Derivation of force field parameters for SnO2-H2O surface systems from plane-wave density functional theory calculations

scientific article published on 01 April 2006

Development of a ReaxFF reactive force field for titanium dioxide/water systems.

scientific article

Development of a reactive force field for iron-oxyhydroxide systems

scientific article published in June 2010

Differential pair distribution function study of the structure of arsenate adsorbed on nanocrystalline γ-alumina

scientific article published on 24 October 2011

Effect of dehydration on sulfate coordination and speciation at the Fe-(hydr)oxide-water interface: a molecular orbital/density functional theory and Fourier transform infrared spectroscopic investigation

scientific article published on 01 November 2005

Evaluating Computational Chemistry Methods for Isotopic Fractionation between CO2(g) and H2O(g)

scientific article published on 12 November 2019

Evaluating glutamate and aspartate binding mechanisms to rutile (α-TiO2) via ATR-FTIR spectroscopy and quantum chemical calculations.

scientific article published on 14 January 2011

Evaluation of potential reaction mechanisms leading to the formation of coniferyl alcohol α-linkages in lignin: a density functional theory study

scientific article published on 18 October 2011

Experimental study of strontium adsorption on anatase nanoparticles as a function of size with a density functional theory and CD model interpretation.

scientific article

Faster proton transfer dynamics of water on SnO2 compared to TiO2

scientific article published on 01 January 2011

Ferrihydrite reactivity toward carbon dioxide.

scientific article published on 3 June 2009

Ferrous iron reduction of superoxide, a proton-coupled electron-transfer four-point test

scientific article published on 01 February 2009

Gibbsite (100) and Kaolinite (100) Sorption of Cadmium(II): A Density Functional Theory and XANES Study of Structures and Energies

scientific article published on 12 July 2019

How Cellulose Elongates--A QM/MM Study of the Molecular Mechanism of Cellulose Polymerization in Bacterial CESA.

scientific article

Hydrogen-Bonding Network and OH Stretch Vibration of Cellulose: Comparison of Computational Modeling with Polarized IR and SFG Spectra

scientific article published on 30 November 2015

Identification and characterization of a cellulose binding heptapeptide revealed by phage display.

scientific article published on 09 May 2013

In Situ and Real-Time ATR-FTIR Temperature-Dependent Adsorption Kinetics Coupled with DFT Calculations of Dimethylarsinate and Arsenate on Hematite Nanoparticles

scientific article published on 03 April 2020

In situ structural characterization of ferric iron dimers in aqueous solutions: identification of μ-oxo species.

scientific article

Influence of glycosidic linkage neighbors on disaccharide conformation in vacuum.

scientific article published on 17 November 2007

Initiation, Elongation, and Termination of Bacterial Cellulose Synthesis

scientific article published on 06 March 2018

Interaction energy and the shift in OH stretch frequency on hydrogen bonding for the H2O --> H2O, CH3OH --> H2O, and H2O --> CH3OH dimers.

scientific article published in April 2010

Ion adsorption at the rutile-water interface: linking molecular and macroscopic properties.

scientific article

Kinetic analysis of cellulose synthase of Gluconacetobacter hansenii in whole cells and in purified form

scientific article published on 23 August 2018

MP2, density functional theory, and molecular mechanical calculations of C-H...pi and hydrogen bond interactions in a cellulose-binding module-cellulose model system

scientific article published on 8 June 2010

Mechanism of hydroxyl radical generation from a silica surface: molecular orbital calculations.

scientific article published in November 2005

Mechanistic aspects of pyrite oxidation in an oxidizing gaseous environment: an in situ HATR-IR isotope study

scientific article published on 01 October 2005

Model bacterial extracellular polysaccharide adsorption onto silica and alumina: quartz crystal microbalance with dissipation monitoring of dextran adsorption

scientific article published in December 2006

Molecular orbital study of Fe(II) and Fe(III) complexation with salicylate and citrate ligands: Implications for soil biogeochemistry

scientific article published in 2021

Molecular orbital theory study on surface complex structures of glyphosate on goethite: calculation of vibrational frequencies

scientific article published on 01 June 2006

Molecular orbital theory study on surface complex structures of phosphates to iron hydroxides: calculation of vibrational frequencies and adsorption energies.

scientific article

Molecular simulations of benzene and PAH interactions with soot

scientific article published on 01 April 2006

NMR spectroscopy of citrate in solids: cross-polarization kinetics in weakly coupled systems.

scientific article

Periodic density functional theory calculations of bulk and the (010) surface of goethite.

scientific article published on 13 May 2008

Photodissolution of ferrihydrite in the presence of oxalic acid: an in situ ATR-FTIR/DFT study

scientific article published on November 2010

Plagioclase dissolution during CO₂-SO₂ cosequestration: effects of sulfate

scientific article published on 20 January 2015

Quantum chemical study of arsenic (III, V) adsorption on Mn-oxides: implications for arsenic(III) oxidation

scientific article published on 01 September 2009

Quantum mechanical calculation of aqueuous uranium complexes: carbonate, phosphate, organic and biomolecular species

scientific article published on 18 August 2009

Quantum mechanical investigations of heme structure and vibrational spectra: effects of conformation, oxidation state, and electric field.

scientific article

Reduction of N2 by Fe2+ via homogeneous and heterogeneous reactions Part 2: the role of metal binding in activating N2 for reduction; a requirement for both pre-biotic and biological mechanisms

scientific article published on 02 May 2008

Silicate glass and mineral dissolution: calculated reaction paths and activation energies for hydrolysis of a q3 si by H3O+ using ab initio methods

scientific article published in January 2006

Simulations of Cellulose Synthesis Initiation and Termination in Bacteria

scientific article published on 24 April 2019

Solid-state NMR and computational chemistry study of mononucleotides adsorbed to alumina.

scientific article published in October 2006

Sorption of the antibiotic ofloxacin to mesoporous and nonporous alumina and silica

scientific article published in March 2005

Sum-frequency-generation vibration spectroscopy and density functional theory calculations with dispersion corrections (DFT-D2) for cellulose Iα and Iβ.

scientific article published on 29 May 2013

Surface protonation at the rutile (110) interface: explicit incorporation of solvation structure within the refined MUSIC model framework.

scientific article

Surface speciation of phosphate on boehmite (gamma-AlOOH) determined from NMR spectroscopy

scientific article

Tertiary model of a plant cellulose synthase.

scientific article

The Shape of Native Plant Cellulose Microfibrils

scientific article published in Scientific Reports

The mechanism responsible for extraordinary Cs ion selectivity in crystalline silicotitanate

scientific article published on 7 August 2008

The role of structured water in the calibration and interpretation of theoretical IR spectra

scientific article published on 21 February 2006

X-ray Absorption Spectroscopic Quantification and Speciation Modeling of Sulfate Adsorption on Ferrihydrite Surfaces

scientific article published on 5 July 2016

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