| Year |
Citation |
Score |
| 2022 |
Watts HD, Kubicki JD, Kabengi N. Connecting Thermodynamics of Alkali Ion Exchange on the Quartz (101) Surface with Density Functional Theory Calculations. The Journal of Physical Chemistry. A. PMID 35762767 DOI: 10.1021/acs.jpca.2c02697 |
0.537 |
|
| 2019 |
Watts HD, O'Day PA, Kubicki JD. Gibbsite (100) and Kaolinite (100) Sorption of Cadmium (II): A Density Functional Theory and XANES Study of Structures and Energies. The Journal of Physical Chemistry. A. PMID 31251626 DOI: 10.1021/Acs.Jpca.9B05159 |
0.537 |
|
| 2019 |
Kubicki J, Watts H. Quantum Mechanical Modeling of the Vibrational Spectra of Minerals with a Focus on Clays Minerals. 9: 141. DOI: 10.3390/Min9030141 |
0.58 |
|
| 2019 |
Diehl BG, Watts HD, Kubicki JD, Regner MR, Ralph J, Brown NR. Correction to: Towards lignin-protein crosslinking: amino acid adducts of a lignin model quinone methide Cellulose. 26: 7025-7025. DOI: 10.1007/S10570-019-02493-Y |
0.492 |
|
| 2018 |
Yang H, Watts HD, Gibilterra V, Weiss TB, Petridis L, Cosgrove DJ, Kubicki JD. Quantum Calculations on Plant Cell Wall Component Interactions. Interdisciplinary Sciences, Computational Life Sciences. PMID 29582245 DOI: 10.1007/S12539-018-0293-4 |
0.575 |
|
| 2018 |
Kubicki JD, Watts HD. Reaction Mechanisms and Solid–Gas Phase Reactions: Theory and Density Functional Theory Simulations Reviews in Mineralogy and Geochemistry. 84: 85-101. DOI: 10.2138/Rmg.2018.84.3 |
0.516 |
|
| 2014 |
Watts HD, Tribe L, Kubicki JD. Arsenic adsorption onto minerals: Connecting experimental observations with density functional theory calculations Minerals. 4: 208-240. DOI: 10.3390/Min4020208 |
0.559 |
|
| 2014 |
Shklyaev OE, Kubicki JD, Watts HD, Crespi VH. Constraints on Iβ cellulose twist from DFT calculations of 13C NMR chemical shifts Cellulose. 21: 3979-3991. DOI: 10.1007/S10570-014-0448-3 |
0.581 |
|
| 2014 |
Watts HD, Mohamed MNA, Kubicki JD. Erratum to: A DFT study of vibrational frequencies and 13C NMR chemical shifts of model cellulosic fragments as a function of size Cellulose. 21: 2181-2181. DOI: 10.1007/S10570-014-0198-2 |
0.587 |
|
| 2014 |
Diehl BG, Watts HD, Kubicki JD, Regner MR, Ralph J, Brown NR. Towards lignin-protein crosslinking: Amino acid adducts of a lignin model quinone methide Cellulose. 21: 1395-1407. DOI: 10.1007/S10570-014-0181-Y |
0.569 |
|
| 2014 |
Watts HD, Mohamed MNA, Kubicki JD. A DFT study of vibrational frequencies and 13C NMR chemical shifts of model cellulosic fragments as a function of size Cellulose. 21: 53-70. DOI: 10.1007/S10570-013-0128-8 |
0.619 |
|
| 2014 |
Kubicki JD, Watts HD, Zhao Z, Zhong L. Quantum mechanical calculations on cellulose-water interactions: Structures, energetics, vibrational frequencies and NMR chemical shifts for surfaces of Iα and Iβ cellulose Cellulose. 21: 909-926. DOI: 10.1007/S10570-013-0029-X |
0.634 |
|
| 2013 |
Lee CM, Mohamed NM, Watts HD, Kubicki JD, Kim SH. Sum-frequency-generation vibration spectroscopy and density functional theory calculations with dispersion corrections (DFT-D2) for cellulose Iα and Iβ. The Journal of Physical Chemistry. B. 117: 6681-92. PMID 23738844 DOI: 10.1021/Jp402998S |
0.616 |
|
| 2013 |
Guo J, Catchmark JM, Mohamed MN, Benesi AJ, Tien M, Kao TH, Watts HD, Kubicki JD. Identification and characterization of a cellulose binding heptapeptide revealed by phage display. Biomacromolecules. 14: 1795-805. PMID 23577599 DOI: 10.1021/Bm4001876 |
0.526 |
|
| 2013 |
Kubicki JD, Mohamed MNA, Watts HD. Quantum mechanical modeling of the structures, energetics and spectral properties of Iα and Iβ cellulose Cellulose. 20: 9-23. DOI: 10.1007/S10570-012-9838-6 |
0.645 |
|
| 2012 |
Watts HD, Archibald DD, Mohamed MNA, Kubicki JD. In search of OH-π interactions between 1-methylimidazole and water using a combined computational quantum chemistry and ATR-FTIR spectroscopy approach Journal of Molecular Structure. 1026: 78-87. DOI: 10.1016/J.Molstruc.2012.05.028 |
0.599 |
|
| 2011 |
Watts HD, Mohamed MN, Kubicki JD. Evaluation of potential reaction mechanisms leading to the formation of coniferyl alcohol α-linkages in lignin: a density functional theory study. Physical Chemistry Chemical Physics : Pccp. 13: 20974-85. PMID 22009017 DOI: 10.1039/C1Cp21906E |
0.544 |
|
| 2011 |
Watts HD, Mohamed MN, Kubicki JD. Comparison of multistandard and TMS-standard calculated NMR shifts for coniferyl alcohol and application of the multistandard method to lignin dimers. The Journal of Physical Chemistry. B. 115: 1958-70. PMID 21319787 DOI: 10.1021/Jp110330Q |
0.58 |
|
| 2010 |
Mohamed MN, Watts HD, Guo J, Catchmark JM, Kubicki JD. MP2, density functional theory, and molecular mechanical calculations of C-H...pi and hydrogen bond interactions in a cellulose-binding module-cellulose model system. Carbohydrate Research. 345: 1741-51. PMID 20580346 DOI: 10.1016/J.Carres.2010.05.021 |
0.594 |
|
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