Search Results - "Watts, Heath D"

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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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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Identification and Characterization of a Cellulose Binding Heptapeptide Revealed by Phage Display by Guo, Jing, Catchmark, Jeffrey M, Mohamed, Mohamed Naseer Ali, Benesi, Alan James, Tien, Ming, Kao, Teh-hui, Watts, Heath D, Kubicki, James D

“…Cellulose nanowhiskers (CNWs) were used in conjunction with phage display technology to identify polypeptides which bind the crystalline region of cellulose. A…”
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Connecting Thermodynamics of Alkali Ion Exchange on the Quartz (101) Surface with Density Functional Theory Calculations by Watts, Heath D., Kubicki, James D., Kabengi, Nadine

“…Periodic plane-wave density functional theory (DFT) calculations were performed on the α-quartz (SiO2) (101) surface to model exchange of adsorbed Li+ and…”
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Gibbsite (100) and Kaolinite (100) Sorption of Cadmium(II): A Density Functional Theory and XANES Study of Structures and Energies by Watts, Heath D, O’Day, Peggy A, Kubicki, James D

“…Due to the potential toxicity of cadmium (Cd2+) and its presence in various waste products found in the environment, it is necessary to develop methods to…”
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Sum-Frequency-Generation Vibration Spectroscopy and Density Functional Theory Calculations with Dispersion Corrections (DFT-D2) for Cellulose Iα and Iβ by Lee, Christopher M, Mohamed, Naseer M. A, Watts, Heath D, Kubicki, James D, Kim, Seong H

“…Sum-frequency-generation (SFG) vibration spectroscopy selectively detects noncentrosymmetric vibrational modes in crystalline cellulose inside intact…”
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Quantum mechanical calculations on cellulose–water interactions: structures, energetics, vibrational frequencies and NMR chemical shifts for surfaces of Iα and Iβ cellulose by Kubicki, James D, Watts, Heath D, Zhao, Zhen, Zhong, Linghao

“…Periodic and molecular cluster density functional theory calculations were performed on the Iα (001), Iα (021), Iβ (100), and Iβ (110) surfaces of cellulose…”
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Comparison of Multistandard and TMS-Standard Calculated NMR Shifts for Coniferyl Alcohol and Application of the Multistandard Method to Lignin Dimers by Watts, Heath D, Mohamed, Mohamed Naseer Ali, Kubicki, James D

“…Coniferyl alcohol is a monomeric building block of lignin, the second most abundant biopolymer. During lignification, the monomer forms a variety of linkages…”
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Quantum mechanical modeling of the structures, energetics and spectral properties of Iα and Iβ cellulose by Kubicki, James D., Mohamed, Mohamed Naseer-Ali, Watts, Heath D.

“…Periodic planewave and molecular cluster density functional theory (DFT) calculations were performed on Iα and Iβ cellulose in four different conformations…”
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Correction to: Towards lignin-protein crosslinking: amino acid adducts of a lignin model quinone methide by Diehl, Brett G., Watts, Heath D., Kubicki, James D., Regner, Matthew R., Ralph, John, Brown, Nicole R.

“…The manuscript initially failed to cite the work of Dr. Cong et al., which was the basis for this effort. We apologize for this error…”
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DFT study of vibrational frequencies and ¹³C NMR chemical shifts of model cellulosic fragments as a function of size by Watts, Heath D, Mohamed, Mohamed Naseer Ali, Kubicki, James D

“…Plane wave and molecular orbital density functional theory calculations with periodic models and oligomer fragments based on Iβ cellulose showed relationships…”
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Constraints on [Formula: see text] cellulose twist from DFT calculations of [Formula: see text] NMR chemical shifts by Shklyaev, Oleg E, Kubicki, James D, Watts, Heath D, Crespi, Vincent H

“…We investigate theoretically the NMR response of twisted configurations of [Formula: see text] cellulose in the tg conformation. These finite helical angle…”
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Quantum Calculations on Plant Cell Wall Component Interactions by Yang, Hui, Watts, Heath D., Gibilterra, Virgil, Weiss, T. Blake, Petridis, Loukas, Cosgrove, Daniel J., Kubicki, James D.

“…Density functional theory calculations were performed to assess the relative interaction energies of plant cell wall components: cellulose, xylan, lignin and…”
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Evaluation of potential reaction mechanisms leading to the formation of coniferyl alcohol α-linkages in lignin: a density functional theory study by Watts, Heath D, Mohamed, Mohamed Naseer Ali, Kubicki, James D

“…Five potential reaction mechanisms, each leading to the formation of an α-O-4-linked coniferyl alcohol dimer, and one scheme leading to the formation of a…”
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Erratum to: A DFT study of vibrational frequencies and 13C NMR chemical shifts of model cellulosic fragments as a function of size by Watts, Heath D., Mohamed, Mohamed Naseer Ali, Kubicki, James D.

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Constraints on Iβ cellulose twist from DFT calculations of 13C NMR chemical shifts by Shklyaev, Oleg E., Kubicki, James D., Watts, Heath D., Crespi, Vincent H.

“…We investigate theoretically the NMR response of twisted configurations of I β cellulose in the tg conformation. These finite helical angle structures were…”
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Towards lignin-protein crosslinking: amino acid adducts of a lignin model quinone methide by Diehl, Brett G, Watts, Heath D, Kubicki, James D, Regner, Matthew R, Ralph, John, Brown, Nicole R

“…The polyaromatic structure of lignin has long been recognized as a key contributor to the rigidity of plant vascular tissues. Although lignin structure was…”
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In search of OH–π interactions between 1-methylimidazole and water using a combined computational quantum chemistry and ATR-FTIR spectroscopy approach by Watts, Heath D., Archibald, Douglas D., Mohamed, Mohamed Naseer Ali, Kubicki, James D.

“…► Studied 1-methylimidazole (1-MI)/water H-bonds using quantum calculations. ► MP2 and M05-2X results predicted both OH–π and OH–N inter-molecular H-bonds. ►…”
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Position-Specific 2 H/H Equilibrium Isotopic Fractionation Factors in Alkane, Alkene, and Aromatic Molecules: A Density Functional Theory Approach by Watts, Heath D., Kubicki, James D., Pedentchouk, Nikolai, Freeman, Katherine H.

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Position-Specific 2H/H Equilibrium Isotopic Fractionation Factors in Alkane, Alkene, and Aromatic Molecules: A Density Functional Theory Approach by Watts, Heath D., Kubicki, James D., Pedentchouk, Nikolai, Freeman, Katherine H.

“…Advances in position-specific deuterium (2H) analyses provide powerful and accurate means for evaluating organic H isotopic signatures and fractionation…”
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