@article{papas_whitten_2016, title={Adsorption of copper on a γ-alumina support}, volume={651}, ISSN={0039-6028}, url={http://dx.doi.org/10.1016/j.susc.2016.03.019}, DOI={10.1016/j.susc.2016.03.019}, abstractNote={The interaction of a Cu atom with two model γ-alumina surfaces was examined using configuration interaction theory. These two surfaces are centered on Td and Oh coordinated Al atoms near the surface, with both surfaces fully hydroxylated. Copper was found to bind to non-hydrogenated oxygen atoms in the surface by 25 kcal/mol, with the possibility that an under coordinated aluminum site may bind copper much more strongly. Vacancies formed by the removal of hydrogen atoms, or by removal of OH groups, were found to bind Cu by values ranging from 40 to 98 kcal/mol. The interaction of a planar Cu7 particle with an exposed Td coordinated Al atom at an OH vacancy site was found to lead to decomposition of the particle and partial absorption of the Cu into the alumina surface.}, journal={Surface Science}, publisher={Elsevier BV}, author={Papas, Brian N. and Whitten, Jerry L.}, year={2016}, month={Sep}, pages={22–27} }
 @article{papas_petsalakis_theodorakopoulos_whitten_2014, title={CI and DFT Studies of the Adsorption of the Nerve Agent Sarin on Surfaces}, volume={118}, ISSN={["1932-7447"]}, DOI={10.1021/jp505258k}, abstractNote={A theoretical study is presented on the adsorption of the sarin molecule, a nerve agent, on three model solid surfaces: aliphatic (graphane), aromatic (graphene), and ionic (CaO). Calculations are carried out using accurate electronic structure methods based on configuration interaction (CI) as well as complementary density functional theory (DFT) and time dependent (TD) DFT calculations. The objective is to describe surface interactions accurately in order to identify factors that affect adsorption of sarin. Potential energy curves are calculated and compared between surface types. Computed CI binding energies to graphane, graphene, and calcium oxide surfaces are 2.2, 4.5, and 13.2 kcal/mol, respectively. The corresponding DFT binding energies are 6.4, 4.8, and 18.8 kcal/mol, respectively. Excited states of free sarin as well as sarin bound to the surfaces are examined using TDDFT and CI. Low-lying excited states of the adsorption complexes involving excitations from the surface to sarin are calculated.}, number={40}, journal={JOURNAL OF PHYSICAL CHEMISTRY C}, author={Papas, Brian N. and Petsalakis, Ioannis D. and Theodorakopoulos, Giannoula and Whitten, Jerry L.}, year={2014}, month={Oct}, pages={23042–23048} }
 @article{papas_whitten_2013, title={Excitonic states in a ( Ti6O12)(3) nanotube}, volume={138}, number={5}, journal={Journal of Chemical Physics}, author={Papas, B. N. and Whitten, J. L.}, year={2013} }
 @article{lucovsky_kim_wu_zeller_papas_whitten_2011, title={Non-crystalline SiO(2): processing induced pre-existing defects associated with vacated O-atom intrinsic bonding sites}, volume={13}, number={11-12}, journal={Journal of Optoelectronics and Advanced Materials}, author={Lucovsky, G. and Kim, J. W. and Wu, K. and Zeller, D. and Papas, B. and Whitten, J. L.}, year={2011}, pages={1359–1363} }
 @article{papas_whitten_2011, title={Silver as an electron source for photodissociation of hydronium}, volume={135}, number={20}, journal={Journal of Chemical Physics}, author={Papas, B. N. and Whitten, J. L.}, year={2011} }
 @article{lucovsky_parsons_zeller_wu_papas_whitten_lujan_street_2011, title={Spectroscopic detection of medium range order in device quality hydrogenated amorphous silicon, a-Si(H)}, volume={13}, number={11-12}, journal={Journal of Optoelectronics and Advanced Materials}, author={Lucovsky, G. and Parsons, G. and Zeller, D. and Wu, K. and Papas, B. and Whitten, J. and Lujan, R. and Street, R. A.}, year={2011}, pages={1586–1589} }
 @article{papas_whitten_2010, title={Dissociation of water on a palladium nanoparticle}, volume={110}, number={15}, journal={International Journal of Quantum Chemistry}, author={Papas, B. N. and Whitten, J. L.}, year={2010}, pages={3072–3079} }
 @article{walker_papas_comins_muddiman_2010, title={Interplay of Permanent Charge and Hydrophobicity in the Electrospray Ionization of Glycans}, volume={82}, ISSN={["1520-6882"]}, DOI={10.1021/ac101227a}, abstractNote={The analysis of N-linked glycans by mass spectrometry (MS) has been characterized by low signal-to-noise ratios and high limits of detection due to their hydrophilicity and lack of basic sites able to be protonated. As a result, every step in glycan sample preparation must be thoroughly optimized in order to minimize sample loss, contamination, and analytical variability. Importantly, properties of glycans and their derivatized counterparts must be thoroughly studied in order to exploit certain characteristics for enhancing MS analysis. Herein, the effectiveness of the incorporation of a permanent charge is studied and determined to hamper glycan analysis. Also, a procedure for glycan hydrazone formation is optimized and outlined where a large number of variables were simultaneously analyzed using a fractional factorial design (FFD) in order to determine which conditions affected the reaction efficiency of the hydrazone formation reaction. Finally, the hydrophobic tagging of glycans is shown to be a viable opportunity to further increase the ion abundance of glycans in MS.}, number={15}, journal={ANALYTICAL CHEMISTRY}, author={Walker, S. Hunter and Papas, Brian N. and Comins, Daniel L. and Muddiman, David C.}, year={2010}, month={Aug}, pages={6636–6642} }