Search Results - "Kubicki, James D."

A density functional theory study on the shape of the primary cellulose microfibril in plants: effects of C6 exocyclic group conformation and H-bonding by Yang, Hui, Kubicki, James D.

“…Periodic planewave and molecular cluster density functional theory (DFT) calculations were performed on three potential arrangements of 18 chain chain…”
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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 Calculations by Wang, Tuo, Yang, Hui, Kubicki, James D, Hong, Mei

“…The native cellulose of bacterial, algal, and animal origins has been well studied structurally using X-ray and neutron diffraction and solid-state NMR…”
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X‑ray Absorption Spectroscopic Quantification and Speciation Modeling of Sulfate Adsorption on Ferrihydrite Surfaces by Gu, Chunhao, Wang, Zimeng, Kubicki, James D, Wang, Xiaoming, Zhu, Mengqiang

“…Sulfate adsorption on mineral surfaces is an important environmental chemical process, but the structures and respective contribution of different adsorption…”
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The Shape of Native Plant Cellulose Microfibrils by Kubicki, James D., Yang, Hui, Sawada, Daisuke, O’Neill, Hugh, Oehme, Daniel, Cosgrove, Daniel

“…Determining the shape of plant cellulose microfibrils is critical for understanding plant cell wall molecular architecture and conversion of cellulose into…”
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ATR–FTIR and Density Functional Theory Study of the Structures, Energetics, and Vibrational Spectra of Phosphate Adsorbed onto Goethite by Kubicki, James D, Paul, Kristian W, Kabalan, Lara, Zhu, Qing, Mrozik, Michael K, Aryanpour, Masoud, Pierre-Louis, Andro-Marc, Strongin, Daniel R

“…Periodic plane-wave density functional theory (DFT) and molecular cluster hybrid molecular orbital–DFT (MO–DFT) calculations were performed on models of…”
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Tertiary model of a plant cellulose synthase by Sethaphong, Latsavongsakda, Haigler, Candace H., Kubicki, James D., Zimmer, Jochen, Bonetta, Dario, DeBolt, Seth, Yingling, Yaroslava G.

“…A 3D atomistic model of a plant cellulose synthase (CESA) has remained elusive despite over forty years of experimental effort. Here, we report a…”
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Bridging molecular-scale interfacial science with continuum-scale models by Ilgen, Anastasia G., Borguet, Eric, Geiger, Franz M., Gibbs, Julianne M., Grassian, Vicki H., Jun, Young-Shin, Kabengi, Nadine, Kubicki, James D.

“…Solid–water interfaces are crucial for clean water, conventional and renewable energy, and effective nuclear waste management. However, reflecting the…”
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Quantum Chemical Study of Arsenic (III, V) Adsorption on Mn-Oxides: Implications for Arsenic(III) Oxidation by Zhu, Mengqiang, Paul, Kristian W, Kubicki, James D, Sparks, Donald L

“…Density functional theory (DFT) calculations were used to investigate As(V) and As(III) surface complex structures and reaction energies on both Mn(III) and…”
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An evaluation of the structures of cellulose generated by the CHARMM force field: comparisons to in planta cellulose by Oehme, Daniel P., Yang, Hui, Kubicki, James D.

“…Molecular dynamics simulations of cellulose regularly sample a conformational space different to the crystal structures they were initiated from, with changes…”
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Simulations of Cellulose Synthesis Initiation and Termination in Bacteria by Yang, Hui, McManus, John, Oehme, Daniel, Singh, Abhishek, Yingling, Yaroslava G, Tien, Ming, Kubicki, James D

“…The processivity of cellulose synthesis in bacterial cellulose synthase (CESA) was investigated using molecular dynamics simulations and the hybrid quantum…”
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Fourier-transform infrared spectroscopy (FTIR) analysis of triclinic and hexagonal birnessites by Ling, Florence T., Post, Jeffrey E., Heaney, Peter J., Kubicki, James D., Santelli, Cara M.

“…The characterization of birnessite structures is particularly challenging for poorly crystalline materials of biogenic origin, and a determination of the…”
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Grazing-incidence diffraction reveals cellulose and pectin organization in hydrated plant primary cell wall by Del Mundo, Joshua T., Rongpipi, Sintu, Yang, Hui, Ye, Dan, Kiemle, Sarah N., Moffitt, Stephanie L., Troxel, Charles L., Toney, Michael F., Zhu, Chenhui, Kubicki, James D., Cosgrove, Daniel J., Gomez, Esther W., Gomez, Enrique D.

“…The primary cell wall is highly hydrated in its native state, yet many structural studies have been conducted on dried samples. Here, we use grazing-incidence…”
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Cellulose Microfibril Twist, Mechanics, and Implication for Cellulose Biosynthesis by Zhao, Zhen, Shklyaev, Oleg E, Nili, Abdolmajid, Mohamed, Mohamed Naseer Ali, Kubicki, James D, Crespi, Vincent H, Zhong, Linghao

“…All-atom molecular dynamics simulations with explicit water solvent were used to investigate the microstructure and conformational dynamics of cellulose Iβ…”
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Density functional theory modeling of chromate adsorption onto ferrihydrite nanoparticles by Kubicki, James D., Kabengi, Nadine, Chrysochoou, Maria, Bompoti, Nefeli

“…Density functional theory (DFT) calculations were performed on a model of a ferrihydrite nanoparticle interacting with chromate ( CrO 4 2 - ) in water. Two…”
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Integrating Density Functional Theory Modeling with Experimental Data to Understand and Predict Sorption Reactions: Exchange of Salicylate for Phosphate on Goethite by Kubicki, James D., Ohno, Tsutomu

“…Density functional theory (DFT) calculations are a quantum mechanical approach that can be used to model chemical reactions on an atomistic scale. DFT provides…”
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The Mechanism Responsible for Extraordinary Cs Ion Selectivity in Crystalline Silicotitanate by Celestian, Aaron J, Kubicki, James D, Hanson, Jonathon, Clearfield, Abraham, Parise, John B

“…Combining information from time-resolved X-ray and neutron scattering with theoretical calculations has revealed the elegant mechanism whereby hydrogen…”
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Quantum Mechanical Modeling of the Vibrational Spectra of Minerals with a Focus on Clays by James D. Kubicki, Heath D. Watts

“…We present an overview of how to use quantum mechanical calculations to predict vibrational frequencies of molecules and materials such as clays and silicates…”
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Photoinduced activation of CO₂ on TiO₂ surfaces: Quantum chemical modeling of CO₂ adsorption on oxygen vacancies by Indrakanti, Venkata Pradeep, Kubicki, James D, Schobert, Harold H

“…Chemical processes that utilize CO₂ emissions from coal-fired power plants will be required as the world progresses towards reducing CO₂ emissions. The…”
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Evaluating Glutamate and Aspartate Binding Mechanisms to Rutile (α-TiO2) via ATR-FTIR Spectroscopy and Quantum Chemical Calculations by Parikh, Sanjai J, Kubicki, James D, Jonsson, Caroline M, Jonsson, Christopher L, Hazen, Robert M, Sverjensky, Dimitri A, Sparks, Donald L

“…Attenuated total reflectance (ATR) Fourier transform infrared (FTIR) spectroscopy and quantum chemical calculations were used to elucidate the influence of…”
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Arsenic Adsorption onto Minerals: Connecting Experimental Observations with Density Functional Theory Calculations by Heath D. Watts, Lorena Tribe, James D. Kubicki

“…A review of the literature about calculating the adsorption properties of arsenic onto mineral models using density functional theory (DFT) is presented…”
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