| Sum-frequency-generation vibration spectroscopy and density functional theory calculations with dispersion corrections (DFT-D2) for cellulose Iα and Iβ CM Lee, NMA Mohamed, HD Watts, JD Kubicki, SH Kim The Journal of Physical Chemistry B 117 (22), 6681-6692, 2013 | 105 | 2013 |
| Arsenic adsorption onto minerals: connecting experimental observations with density functional theory calculations HD Watts, L Tribe, JD Kubicki Minerals 4 (2), 208-240, 2014 | 63 | 2014 |
| Comparison of multistandard and TMS-standard calculated NMR shifts for coniferyl alcohol and application of the multistandard method to lignin dimers HD Watts, MNA Mohamed, JD Kubicki The Journal of Physical Chemistry B 115 (9), 1958-1970, 2011 | 49 | 2011 |
| Identification and characterization of a cellulose binding heptapeptide revealed by phage display J Guo, JM Catchmark, MNA Mohamed, AJ Benesi, M Tien, T Kao, ... Biomacromolecules 14 (6), 1795-1805, 2013 | 46 | 2013 |
| Quantum mechanical modeling of the structures, energetics and spectral properties of Iα and Iβ cellulose JD Kubicki, MNA Mohamed, HD Watts Cellulose 20, 9-23, 2013 | 44 | 2013 |
| Quantum mechanical calculations on cellulose–water interactions: structures, energetics, vibrational frequencies and NMR chemical shifts for surfaces of Iα and Iβ cellulose JD Kubicki, HD Watts, Z Zhao, L Zhong Cellulose 21, 909-926, 2014 | 35 | 2014 |
| MP2, density functional theory, and molecular mechanical calculations of C–H··· π and hydrogen bond interactions in a cellulose-binding Module–Cellulose Model System MNA Mohamed, HD Watts, J Guo, JM Catchmark, JD Kubicki Carbohydrate research 345 (12), 1741-1751, 2010 | 31 | 2010 |
| A DFT study of vibrational frequencies and 13C NMR chemical shifts of model cellulosic fragments as a function of size HD Watts, MNA Mohamed, JD Kubicki Cellulose 21, 53-70, 2014 | 26 | 2014 |
| Quantum mechanical modeling of the vibrational spectra of minerals with a focus on clays JD Kubicki, HD Watts Minerals 9 (3), 141, 2019 | 25 | 2019 |
| Constraints on cellulose twist from DFT calculations of NMR chemical shifts OE Shklyaev, JD Kubicki, HD Watts, VH Crespi Cellulose 21, 3979-3991, 2014 | 19 | 2014 |
| Evaluation of potential reaction mechanisms leading to the formation of coniferyl alcohol α-linkages in lignin: a density functional theory study HD Watts, MNA Mohamed, JD Kubicki Physical Chemistry Chemical Physics 13 (47), 20974-20985, 2011 | 18 | 2011 |
| Quantum calculations on plant cell wall component interactions H Yang, HD Watts, V Gibilterra, TB Weiss, L Petridis, DJ Cosgrove, ... Interdisciplinary Sciences: Computational Life Sciences 11, 485-495, 2019 | 16 | 2019 |
| Towards lignin-protein crosslinking: amino acid adducts of a lignin model quinone methide BG Diehl, HD Watts, JD Kubicki, MR Regner, J Ralph, NR Brown Cellulose 21, 1395-1407, 2014 | 15 | 2014 |
| Gibbsite (100) and kaolinite (100) sorption of cadmium (II): A density functional theory and XANES study of structures and energies HD Watts, PA O’Day, JD Kubicki The Journal of Physical Chemistry A 123 (29), 6319-6333, 2019 | 13 | 2019 |
| Reaction mechanisms and solid–gas phase reactions: Theory and density functional theory simulations JD Kubicki, HD Watts High Temperature Gas-Solid Reactions in Earth and Planetary Processes, 85-102, 2018 | 8 | 2018 |
| Arsenic adsorption onto minerals: connecting experimental observations with density functional theory calculations. Minerals 4: 208–240 HD Watts, L Tribe, JD Kubicki | 7 | 2014 |
| In search of OH–π interactions between 1-methylimidazole and water using a combined computational quantum chemistry and ATR-FTIR spectroscopy approach HD Watts, DD Archibald, MNA Mohamed, JD Kubicki Journal of molecular structure 1026, 78-87, 2012 | 4 | 2012 |
| Connecting Thermodynamics of Alkali Ion Exchange on the Quartz (101) Surface with Density Functional Theory Calculations HD Watts, JD Kubicki, N Kabengi The Journal of Physical Chemistry A 126 (26), 4286-4294, 2022 | 2 | 2022 |
| Correction to: Towards lignin-protein crosslinking: amino acid adducts of a lignin model quinone methide (Cellulose,(2014), 21, 3,(1395-1407), 10.1007/s10570-014-0181-y) BG Diehl, HD Watts, JD Kubicki, MR Regner, J Ralph, NR Brown Cellulose 26 (11), 7025, 2019 | 2 | 2019 |
| MP2, density functional theory, and molecular mechanical calculations of CH center dot center dot center dot pi and hydrogen bond interactions in a cellulosebinding module … MNA Mohamed, HD Watts, J Guo, JM Catchmark, JD Kubicki Carbohydrate Research 345, 1741-1751, 2010 | 2 | 2010 |
