Kim, M.A., Sorescu, D.C., Amemiya, S., Jordan, K.D., & Liu, H. (2022). Real-Time Modulation of Hydrogen Evolution Activity of Graphene Electrodes Using Mechanical Strain. ACS Appl Mater Interfaces, 14(8), 10691-10700.American Chemical Society (ACS). doi: 10.1021/acsami.1c21821.
Sorescu, D.C., Larentzos, J.P., Rice, B.M., & Brennan, J.K. (2022). Toward Addressing the Challenge to Predict the Heat Capacities of RDX and HMX Energetic Materials. PROPELLANTS EXPLOSIVES PYROTECHNICS, 47(8).Wiley. doi: 10.1002/prep.202100338.
He, X., Sorescu, D.C., & Star, A. (2021). Composition and Structure of Fluorescent Graphene Quantum Dots Generated by Enzymatic Degradation of Graphene Oxide. JOURNAL OF PHYSICAL CHEMISTRY C, 125(24), 13361-13369.American Chemical Society (ACS). doi: 10.1021/acs.jpcc.1c01564.
Kim, K.J., Culp, J.T., Sorescu, D.C., Ellis, J.E., Cvetic, P.C., Howard, B.H., Ohodnicki, P.R., Goodman, A.L., Steckel, J.A., & Kwon, H.T. (2021). Enhanced Guest@MOF Interaction via Stepwise Thermal Annealing: TCNQ@Cu3(BTC)2. CRYSTAL GROWTH & DESIGN, 21(2), 817-828.American Chemical Society (ACS). doi: 10.1021/acs.cgd.0c01118.
Zeng, Z., Sorescu, D.C., White, D.L., Hwang, S.I., Shao, W., He, X., Schulte, Z.M., Rosi, N.L., & Star, A. (2021). Heterogeneous Growth of UiO-66-NH2 on Oxidized Single-Walled Carbon Nanotubes to Form "Beads-on-a-String" Composites. ACS Appl Mater Interfaces, 13(13), 15482-15489.American Chemical Society (ACS). doi: 10.1021/acsami.0c21509.
Deng, X., Sorescu, D.C., Waluyo, I., Hunt, A., & Kauffman, D.R. (2020). Bulk vs Intrinsic Activity of NiFeOx Electrocatalysts in the Oxygen Evolution Reaction: The Influence of Catalyst Loading, Morphology, and Support Material. ACS CATALYSIS, 10(20), 11768-11778.American Chemical Society (ACS). doi: 10.1021/acscatal.0c03109.
Duan, Y., Sorescu, D.C., Jiang, W., & Senor, D.J. (2020). Theoretical study of the electronic, thermodynamic, and thermo-conductive properties of γ-LiAlO2 with 6Li isotope substitutions for tritium production. JOURNAL OF NUCLEAR MATERIALS, 530, 151963.Elsevier. doi: 10.1016/j.jnucmat.2019.151963.
Bian, L., Sorescu, D.C., Chen, L., White, D.L., Burkert, S.C., Khalifa, Y., Zhang, Z., Sejdic, E., & Star, A. (2019). Machine-Learning Identification of the Sensing Descriptors Relevant in Molecular Interactions with Metal Nanoparticle-Decorated Nanotube Field-Effect Transistors. ACS Appl Mater Interfaces, 11(1), 1219-1227.American Chemical Society (ACS). doi: 10.1021/acsami.8b15785.
Ellis, J.E., Sorescu, D.C., Hwang, S.I., Burkert, S.C., White, D.L., Kim, H., & Star, A. (2019). Modification of Carbon Nitride/Reduced Graphene Oxide van der Waals Heterostructure with Copper Nanoparticles To Improve CO2 Sensitivity. ACS Appl Mater Interfaces, 11(44), 41588-41594.American Chemical Society (ACS). doi: 10.1021/acsami.9b13440.
Kauffman, D.R., Deng, X., Sorescu, D.C., Thuy-Duong, N.P., Wang, C., Marin, C.M., Stavitski, E., Waluyo, I., & Hunt, A. (2019). Edge-Enhanced Oxygen Evolution Reactivity at Ultrathin, Au-Supported Fe2O3 Electrocatalysts. ACS CATALYSIS, 9(6), 5375-5382.American Chemical Society (ACS). doi: 10.1021/acscatal.9b01093.
Deng, X., Sorescu, D.C., & Lee, J. (2018). Methanol Oxidation to Formaldehyde Promoted at the Step Sites of Ultrathin ZnO. TOPICS IN CATALYSIS, 61(5-6), 499-508.Springer Nature. doi: 10.1007/s11244-017-0867-0.
Lee, Y.L., Holber, J., Paudel, H.P., Sorescu, D.C., Senor, D.J., & Duan, Y. (2018). Density functional theory study of the point defect energetics in γ-LiAlO2, Li2ZrO3 and Li2TiO3 materials. JOURNAL OF NUCLEAR MATERIALS, 511, 375-389.Elsevier. doi: 10.1016/j.jnucmat.2018.09.030.
Deng, X., Sorescu, D.C., & Lee, J. (2017). Single-layer ZnS supported on Au(111): A combined XPS, LEED, STM and DFT study. SURFACE SCIENCE, 658, 9-14.Elsevier. doi: 10.1016/j.susc.2016.12.003.
Deng, X., Sorescu, D.C., & Lee, J. (2017). Enhanced adsorption of CO2 at steps of ultrathin ZnO: the importance of Zn-O geometry and coordination. Phys Chem Chem Phys, 19(7), 5296-5303.Royal Society of Chemistry (RSC). doi: 10.1039/c6cp08379j.
Ellis, J.E., Sorescu, D.C., Burkert, S.C., White, D.L., & Star, A. (2017). Uncondensed Graphitic Carbon Nitride on Reduced Graphene Oxide for Oxygen Sensing via a Photoredox Mechanism. ACS Appl Mater Interfaces, 9(32), 27142-27151.American Chemical Society (ACS). doi: 10.1021/acsami.7b06017.
Lee, Y.L., Duan, Y., Morgan, D., Sorescu, D.C., Abernathy, H., & Hackett, G. (2017). Density-Functional-Theory Modeling of Cation Diffusion in Bulk La1-xSrxMnO3±δ ( x=0.0-0.25) for Solid-Oxide Fuel-Cell Cathodes. PHYSICAL REVIEW APPLIED, 8(4), 044001.American Physical Society (APS). doi: 10.1103/PhysRevApplied.8.044001.
Michael, Z.P., Shao, W., Sorescu, D.C., Euler, R.W., Burkert, S.C., & Star, A. (2017). Probing Biomolecular Interactions with Gold Nanoparticle-Decorated Single-Walled Carbon Nanotubes. JOURNAL OF PHYSICAL CHEMISTRY C, 121(38), 20813-20820.American Chemical Society (ACS). doi: 10.1021/acs.jpcc.7b06056.
Deng, X., Sorescu, D.C., & Lee, J. (2016). D2O Interaction with Planar ZnO(0001) Bilayer Supported on Au(111): Structures, Energetics and Influence of Hydroxyls. JOURNAL OF PHYSICAL CHEMISTRY C, 120(15), 8157-8166.American Chemical Society (ACS). doi: 10.1021/acs.jpcc.6b00862.
Kelly, S.J., Sorescu, D.C., Wang, J., Archer, K.A., Jordan, K.D., & Maksymovych, P. (2016). Structural and electronic properties of ultrathin picene films on the Ag(100) surface. SURFACE SCIENCE, 652, 67-75.Elsevier. doi: 10.1016/j.susc.2016.02.007.
Lee, J., Sorescu, D.C., & Deng, X. (2016). Tunable Lattice Constant and Band Gap of Single- and Few-Layer ZnO. J Phys Chem Lett, 7(7), 1335-1340.American Chemical Society (ACS). doi: 10.1021/acs.jpclett.6b00432.
Lee, J., Sorescu, D.C., Lee, J.G., & Dougherty, D. (2016). Supramolecular clusters and chains of 2,6-dimethylpyridine on Cu(110): Observation of dynamic configuration change with real-space surface science techniques and DFT calculations. SURFACE SCIENCE, 652, 82-90.Elsevier. doi: 10.1016/j.susc.2016.01.020.
Sorescu, D.C., & Rice, B.M. (2016). RDX Compression, α→ γPhase Transition, and Shock Hugoniot Calculations from Density-Functional-Theory-Based Molecular Dynamics Simulations. JOURNAL OF PHYSICAL CHEMISTRY C, 120(35), 19547-19557.American Chemical Society (ACS). doi: 10.1021/acs.jpcc.6b06415.
Wang, J., Sorescu, D.C., Jeon, S., Belianinov, A., Kalinin, S.V., Baddorf, A.P., & Maksymovych, P. (2016). Atomic intercalation to measure adhesion of graphene on graphite. Nat Commun, 7(1), 13263.Springer Nature. doi: 10.1038/ncomms13263.
Civis, S., Ferus, M., Zukalova, M., Zukal, A., Kavan, L., Jordan, K.D., & Sorescu, D.C. (2015). Oxygen Atom Exchange between Gaseous CO2 and TiO2 Nanoclusters. JOURNAL OF PHYSICAL CHEMISTRY C, 119(7), 3605-3612.American Chemical Society (ACS). doi: 10.1021/jp512059b.
Ellis, J.E., Green, U., Sorescu, D.C., Zhao, Y., & Star, A. (2015). Indium Oxide-Single-Walled Carbon Nanotube Composite for Ethanol Sensing at Room Temperature. J Phys Chem Lett, 6(4), 712-717.American Chemical Society (ACS). doi: 10.1021/jz502631a.
Zhao, Y., Burkert, S.C., Tang, Y., Sorescu, D.C., Kapralov, A.A., Shurin, G.V., Shurin, M.R., Kagan, V.E., & Star, A. (2015). Nano-gold corking and enzymatic uncorking of carbon nanotube cups. J Am Chem Soc, 137(2), 675-684.American Chemical Society (ACS). doi: 10.1021/ja511843w.
Sorescu, D.C., Byrd, E.F.C., Rice, B.M., & Jordan, K.D. (2014). Assessing the Performances of Dispersion-Corrected Density Functional Methods for Predicting the Crystallographic Properties of High Nitrogen Energetic Salts. J Chem Theory Comput, 10(11), 4982-4994.American Chemical Society (ACS). doi: 10.1021/ct5005615.
Sorescu, D.C., Civis, S., & Jordan, K.D. (2014). Mechanism of Oxygen Exchange between CO2 and TiO2(101) Anatase. JOURNAL OF PHYSICAL CHEMISTRY C, 118(3), 1628-1639.American Chemical Society (ACS). doi: 10.1021/jp410420e.
Taylor, D.E., Strawhecker, K.E., Shanholtz, E.R., Sorescu, D.C., & Sausa, R.C. (2014). Investigations of the intermolecular forces between RDX and polyethylene by force-distance spectroscopy and molecular dynamics simulations. J Phys Chem A, 118(27), 5083-5097.American Chemical Society (ACS). doi: 10.1021/jp5039317.
Ding, M., Sorescu, D.C., & Star, A. (2013). Photoinduced charge transfer and acetone sensitivity of single-walled carbon nanotube-titanium dioxide hybrids. J Am Chem Soc, 135(24), 9015-9022.American Chemical Society (ACS). doi: 10.1021/ja402887v.
Duan, Y., Pfeiffer, H., Li, B., Romero-Ibarra, I.C., Sorescu, D.C., Luebke, D.R., & Halley, J.W. (2013). CO2 capture properties of lithium silicates with different ratios of Li2O/SiO2: an ab initio thermodynamic and experimental approach. Phys Chem Chem Phys, 15(32), 13538-13558.Royal Society of Chemistry (RSC). doi: 10.1039/c3cp51659h.
Lee, J., Sorescu, D.C., Deng, X., & Jordan, K.D. (2013). Water Chain Formation on TiO2(110). J Phys Chem Lett, 4(1), 53-57.American Chemical Society (ACS). doi: 10.1021/jz301727n.
Maksymovych, P., Sorescu, D.C., Voznyy, O., & Yates, J.T. (2013). Hybridization of phenylthiolate- and methylthiolate-adatom species at low coverage on the Au(111) surface. J Am Chem Soc, 135(13), 4922-4925.American Chemical Society (ACS). doi: 10.1021/ja4000905.
Ding, M., Sorescu, D.C., Kotchey, G.P., & Star, A. (2012). Welding of gold nanoparticles on graphitic templates for chemical sensing. J Am Chem Soc, 134(7), 3472-3479.American Chemical Society (ACS). doi: 10.1021/ja210278u.
Duan, Y., Zhang, B., Sorescu, D.C., Karl Johnson, J., Majzoub, E.H., & Luebke, D.R. (2012). Density functional theory studies on the electronic, structural, phonon dynamical and thermo-stability properties of bicarbonates MHCO(3), M = Li, Na, K. J Phys Condens Matter, 24(32), 325501-16.IOP Publishing. doi: 10.1088/0953-8984/24/32/325501.
Shi, W., Myers, C.R., Luebke, D.R., Steckel, J.A., & Sorescu, D.C. (2012). Theoretical and experimental studies of CO2 and H2 separation using the 1-ethyl-3-methylimidazolium acetate ([emim][CH3COO]) ionic liquid. J Phys Chem B, 116(1), 283-295.American Chemical Society (ACS). doi: 10.1021/jp205830d.
Sorescu, D.C., Lee, J., Al-Saidi, W.A., & Jordan, K.D. (2012). Coadsorption properties of CO2 and H2O on TiO2 rutile (110): a dispersion-corrected DFT study. J Chem Phys, 137(7), 074704.AIP Publishing. doi: 10.1063/1.4739088.
Duan, Y., Zhang, B., Sorescu, D.C., & Johnson, J.K. (2011). CO2 capture properties of M-C-O-H (M=Li, Na, K) systems: A combined density functional theory and lattice phonon dynamics study. JOURNAL OF SOLID STATE CHEMISTRY, 184(2), 304-311.Elsevier. doi: 10.1016/j.jssc.2010.12.005.
Lee, J., Sorescu, D.C., & Deng, X. (2011). Electron-induced dissociation of CO2 on TiO2(110). J Am Chem Soc, 133(26), 10066-10069.American Chemical Society (ACS). doi: 10.1021/ja204077e.
Lee, J., Sorescu, D.C., Deng, X., & Jordan, K.D. (2011). Diffusion of CO2 on the Rutile TiO2(110) Surface. JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 2(24), 3114-3117.American Chemical Society (ACS). doi: 10.1021/jz201339n.
Lee, J., Zhang, Z., Deng, X., Sorescu, D.C., Matranga, C., & Yates, J.T.J. (2011). Interaction of CO with Oxygen Adatoms on TiO2(110). JOURNAL OF PHYSICAL CHEMISTRY C, 115(10), 4163-4167.American Chemical Society (ACS). doi: 10.1021/jp1112697.
Sorescu, D.C. (2011). Adsorption and activation of CO coadsorbed with K on Fe(100) surface: A plane-wave DFT study. SURFACE SCIENCE, 605(3-4), 401-414.Elsevier. doi: 10.1016/j.susc.2010.11.009.
Sorescu, D.C., Al-Saidi, W.A., & Jordan, K.D. (2011). CO2 adsorption on TiO2(101) anatase: a dispersion-corrected density functional theory study. J Chem Phys, 135(12), 124701.AIP Publishing. doi: 10.1063/1.3638181.
Sorescu, D.C., Lee, J., Al-Saidi, W.A., & Jordan, K.D. (2011). CO2 adsorption on TiO2(110) rutile: insight from dispersion-corrected density functional theory calculations and scanning tunneling microscopy experiments. J Chem Phys, 134(10), 104707.AIP Publishing. doi: 10.1063/1.3561300.
Vedala, H., Sorescu, D.C., Kotchey, G.P., & Star, A. (2011). Chemical sensitivity of graphene edges decorated with metal nanoparticles. Nano Lett, 11(6), 2342-2347.American Chemical Society (ACS). doi: 10.1021/nl2006438.
Duan, Y., & Sorescu, D.C. (2010). CO(2) capture properties of alkaline earth metal oxides and hydroxides: A combined density functional theory and lattice phonon dynamics study. J Chem Phys, 133(7), 074508.AIP Publishing. doi: 10.1063/1.3473043.
Kauffman, D.R., Sorescu, D.C., Schofield, D.P., Allen, B.L., Jordan, K.D., & Star, A. (2010). Understanding the sensor response of metal-decorated carbon nanotubes. Nano Lett, 10(3), 958-963.American Chemical Society (ACS). doi: 10.1021/nl903888c.
Maksymovych, P., Voznyy, O., Dougherty, D.B., Sorescu, D.C., & Yates, J.T.J. (2010). Gold adatom as a key structural component in self-assembled monolayers of organosulfur molecules on Au(111). PROGRESS IN SURFACE SCIENCE, 85(5-8), 206-240.Elsevier. doi: 10.1016/j.progsurf.2010.05.001.
Shi, W., & Sorescu, D.C. (2010). Molecular simulations of CO2 and H2 sorption into ionic liquid 1-n-hexyl-3-methylimidazolium bis(trifluoromethylsulfonyl)amide ([hmim][Tf2N]) confined in carbon nanotubes. J Phys Chem B, 114(46), 15029-15041.American Chemical Society (ACS). doi: 10.1021/jp106500p.
Shi, W., Sorescu, D.C., Luebke, D.R., Keller, M.J., & Wickramanayake, S. (2010). Molecular simulations and experimental studies of solubility and diffusivity for pure and mixed gases of H2, CO2, and Ar absorbed in the ionic liquid 1-n-hexyl-3-methylimidazolium bis(trifluoromethylsulfonyl)amide ([hmim][Tf2N]). J Phys Chem B, 114(19), 6531-6541.American Chemical Society (ACS). doi: 10.1021/jp101897b.
Sorescu, D.C., & Rice, B.M. (2010). Theoretical Predictions of Energetic Molecular Crystals at Ambient and Hydrostatic Compression Conditions Using Dispersion Corrections to Conventional Density Functionals (DFT-D). JOURNAL OF PHYSICAL CHEMISTRY C, 114(14), 6734-6748.American Chemical Society (ACS). doi: 10.1021/jp100379a.
Duan, Y., & Sorescu, D.C. (2009). Density functional theory studies of the structural, electronic, and phonon properties of Li2O and Li2CO3: Application to CO2 capture reaction. PHYSICAL REVIEW B, 79(1), 014301.American Physical Society (APS). doi: 10.1103/PhysRevB.79.014301.
Sorescu, D.C. (2009). Plane-Wave Density Functional Theory Investigations of the Adsorption and Activation of CO on Fe5C2 Surfaces. JOURNAL OF PHYSICAL CHEMISTRY C, 113(21), 9256-9274.American Chemical Society (ACS). doi: 10.1021/jp811381d.
Lee, J., Sorescu, D.C., Jordan, K.D., & Yates, J.T.J. (2008). Hydroxyl Chain Formation on the Cu(110) Surface: Watching Water Dissociation. JOURNAL OF PHYSICAL CHEMISTRY C, 112(45), 17672-17677.American Chemical Society (ACS). doi: 10.1021/jp807467x.
Maksymovych, P., Sorescu, D.C., Jordan, K.D., & Yates, J.T. (2008). Collective reactivity of molecular chains self-assembled on a surface. Science, 322(5908), 1664-1667.American Association for the Advancement of Science (AAAS). doi: 10.1126/science.1165291.
Sorescu, D.C. (2008). Plane-wave DFT investigations of the adsorption, diffusion, and activation of CO on kinked Fe(710) and Fe(310) surfaces. JOURNAL OF PHYSICAL CHEMISTRY C, 112(28), 10472-10489.American Chemical Society (ACS). doi: 10.1021/jp8008145.
Kim, S., Sorescu, D.C., & Yates, J.T. (2007). Infrared Spectroscopic Study of the Adsorption of HCN by γ-Al2O3: Competition with Triethylenediamine for Adsorption Sites. The Journal of Physical Chemistry C, 111(14), 5416-5425.American Chemical Society (ACS). doi: 10.1021/jp065570l.
Kim, S., Sorescu, D.C., & Yates, J.T.J. (2007). Infrared spectroscopic study of ClCN adsorption on clean and triethylenediamine-precovered γ-Al2O3. JOURNAL OF PHYSICAL CHEMISTRY C, 111(49), 18226-18235.American Chemical Society (ACS). doi: 10.1021/jp075409q.
Kim, S., Sorescu, D.C., & Yates, J.T.J. (2007). Infrared spectroscopic study of the adsorption of HCN by γ-Al2O3:: Competition with triethylenediamine for adsorption sites. JOURNAL OF PHYSICAL CHEMISTRY C, 111(14), 5416-5425. doi: 10.1021/jp065570l.
Morgan, G.A.J., Sorescu, D.C., Kim, Y.K., & Yates, J.T.J. (2007). Comparison of the adsorption of N2 on Ru(109) and Ru(001) -: A detailed look at the role of atomic step and terrace sites. SURFACE SCIENCE, 601(17), 3533-3547.Elsevier. doi: 10.1016/j.susc.2007.06.019.
English, N.J., Sorescu, D.C., & Johnson, J.K. (2006). Effects of an external electromagnetic field on rutile Tio2:: A molecular dynamics study. JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS, 67(7), 1399-1409.Elsevier. doi: 10.1016/j.jpcs.2006.01.101.
Kim, S., Sorescu, D.C., Byl, O., & Yates, J.T. (2006). Perturbation of adsorbed CO by amine derivatives coadsorbed on the gamma-Al2O3 surface: FTIR and first principles studies. J Phys Chem B, 110(10), 4742-4750.American Chemical Society (ACS). doi: 10.1021/jp056183z.
Maksymovych, P., Sorescu, D.C., & Yates, J.T. (2006). Methanethiolate adsorption site on Au(111): a combined STM/DFT study at the single-molecule level. J Phys Chem B, 110(42), 21161-21167.American Chemical Society (ACS). doi: 10.1021/jp0625964.
Maksymovych, P., Sorescu, D.C., & Yates, J.T. (2006). Gold-adatom-mediated bonding in self-assembled short-chain alkanethiolate species on the Au(111) surface. Phys Rev Lett, 97(14), 146103.American Physical Society (APS). doi: 10.1103/PhysRevLett.97.146103.
Sorescu, D.C. (2006). First-principles calculations of the adsorption and hydrogenation reactions of CHx(x=0,4) species on a Fe(100) surface. PHYSICAL REVIEW B, 73(15), 155420.American Physical Society (APS). doi: 10.1103/PhysRevB.73.155420.
Suzuki, T., Sorescu, D.C., & Yates, J.T.J. (2006). The chemisorption of pentacene on Si(001)-2 x 1. SURFACE SCIENCE, 600(23), 5092-5103.Elsevier. doi: 10.1016/j.susc.2006.08.035.
Suzuki, T., Sorescu, D.C., Jordan, K.D., & Yates, J.T. (2006). The chemisorption of dibenzo[a,j]coronene on Si(001)-2 x 1. J Chem Phys, 124(22), 224708.AIP Publishing. doi: 10.1063/1.2190224.
Suzuki, T., Sorescu, D.C., Jordan, K.D., Levy, J., & Yates, J.T. (2006). The chemisorption of coronene on Si(001)-2 x 1. J Chem Phys, 124(5), 054701.AIP Publishing. doi: 10.1063/1.2161195.
Maksymovych, P., Sorescu, D.C., Dougherty, D., & Yates, J.T. (2005). Surface bonding and dynamical behavior of the CH3SH molecule on Au(111). J Phys Chem B, 109(47), 22463-22468.American Chemical Society (ACS). doi: 10.1021/jp058154u.
Sorescu, D.C. (2005). First principles calculations of the adsorption and diffusion of hydrogen on Fe(100) surface and in the bulk. CATALYSIS TODAY, 105(1), 44-65.Elsevier. doi: 10.1016/j.cattod.2005.04.010.
Sorescu, D.C., Alavi, S., & Thompson, D.L. (2005). Theoretical and Computational Studies of Energetic Salts. In Chemistry at Extreme Conditions. (pp. 431-471).Elsevier. doi: 10.1016/b978-044451766-1/50015-9.
Sorescu, D.C., Boatz, J.A., & Thompson, D.L. (2005). First-principles calculations of the adsorption of nitromethane and 1,1-diamino-2,2-dinitroethylene (FOX-7) molecules on the alpha-Al2O3(0001) surface. J Phys Chem B, 109(4), 1451-1463.American Chemical Society (ACS). doi: 10.1021/jp046193k.
Alfonso, D.R., Karapetian, K., Sorescu, D.C., & Jordan, K.D. (2004). Characterization of water clusters in organic molecular hosts from density functional theory calculations. JOURNAL OF PHYSICAL CHEMISTRY B, 108(11), 3431-3436.American Chemical Society (ACS). doi: 10.1021/jp0309320.
Morgan, G.A., Sorescu, D.C., Zubkov, T., & Yates, J.T. (2004). The Formation and Stability of Adsorbed Formyl as a Possible Intermediate in Fischer-Tropsch Chemistry on Ruthenium. J Phys Chem B, 108(11), 3614-3624.American Chemical Society (ACS). doi: 10.1021/jp0310753.
Rice, B.M., & Sorescu, D.C. (2004). Assessing a generalized CHNO intermolecular potential through ab initio crystal structure prediction. JOURNAL OF PHYSICAL CHEMISTRY B, 108(46), 17730-17739. doi: 10.1021/jp047334l.
Rice, B.M., & Sorescu, D.C. (2004). Assessing a Generalized CHNO Intermolecular Potential through ab Initio Crystal Structure Prediction. The Journal of Physical Chemistry B, 108(46), 17730-17739.American Chemical Society (ACS). doi: 10.1021/jp047334l.
Sorescu, D.C., Sholl, D.S., & Cugini, A.V. (2004). Density functional theory studies of the interaction of H, S, Ni-J, and Ni-S complexes with the MoS2 basal plane. JOURNAL OF PHYSICAL CHEMISTRY B, 108(1), 239-249.American Chemical Society (ACS). doi: 10.1021/jp035824s.
Alavi, S., Sorescu, D.C., & Thompson, D.L. (2003). Adsorption of HCl on single-crystal α-Al2O3 (0001) surface:: A DFT study. JOURNAL OF PHYSICAL CHEMISTRY B, 107(1), 186-195.American Chemical Society (ACS). doi: 10.1021/jp021559j.
Sorescu, D.C., Boatz, J.A., & Thompson, D.L. (2003). First-principles calculations of the adsorption of nitromethane and 1,1-diamino-2,2-dinitroethylene (FOX-7) molecules on the Al(111) surface. JOURNAL OF PHYSICAL CHEMISTRY B, 107(34), 8953-8964.American Chemical Society (ACS). doi: 10.1021/jp030258m.
Sorescu, D.C., Rice, B.M., & Thompson, D.L. (2003). Molecular Dynamics Simulations of Energetic Materials. 12, 125-184.Elsevier. doi: 10.1016/s1380-7323(03)80008-0.
Sorescu, D.C., Sholl, D.S., & Cugini, A.V. (2003). Density functional theory studies of chemisorption and diffusion properties of Ni and Ni-thiophene complexes on the MoS2 basal plane. JOURNAL OF PHYSICAL CHEMISTRY B, 107(9), 1988-2000.American Chemical Society (ACS). doi: 10.1021/jp021251s.
Bockrath, B., Johnson, J.K., Sholl, D.S., Howard, B., Matranga, C., Shi, W., & Sorescu, D. (2002). Igniting nanotubes with a flash. Science, 297(5579), 192-193.American Association for the Advancement of Science (AAAS). doi: 10.1126/science.297.5579.192.
Mezhenny, S., Sorescu, D.C., Maksymovych, P., & Yates, J.T. (2002). Dissociation of CH3I on the Al111 surface--an STM and density functional theory study. J Am Chem Soc, 124(47), 14202-14209.American Chemical Society (ACS). doi: 10.1021/ja0208761.
Sorescu, D.C., & Yates, J.T. (2002). First principles calculations of the adsorption properties of CO and NO on the defective TiO2(110) surface. JOURNAL OF PHYSICAL CHEMISTRY B, 106(24), 6184-6199.American Chemical Society (ACS). doi: 10.1021/jp0143140.
Sorescu, D.C., Thompson, D.L., Hurley, M.M., & Chabalowski, C.F. (2002). First-principles calculations of the adsorption, diffusion, and dissociation of a CO molecule on the Fe(100) surface. PHYSICAL REVIEW B, 66(3), 035416.American Physical Society (APS). doi: 10.1103/PhysRevB.66.035416.
Wang, F., Sorescu, D.C., & Jordan, K.D. (2002). Theoretical calculations of voltage-dependent STM images of acetylene on the Si(001) surface. JOURNAL OF PHYSICAL CHEMISTRY B, 106(6), 1316-1321.American Chemical Society (ACS). doi: 10.1021/jp0135048.
Agrawal, P.A., Rice, B.M., Sorescu, D.C., & Thompson, D.L. (2001). Models for predicting solubilities of 2,4,6-trinitrotoluene (TNT) and 1,3,5-trinitro-1,3,5-s-triazine (RDX) in supercritical CO2:: isothermal-isobaric Monte Carlo simulations. FLUID PHASE EQUILIBRIA, 187, 139-153.Elsevier. doi: 10.1016/S0378-3812(01)00533-7.
Rice, B.M., Hare, J., Pai, S.V., Mattson, W., Krasko, G., Trevino, S.F., Sorescu, D.C., & Thompson, D.L. (2001). Theoretical chemistry: Applications in energetic materials research. Khimicheskaya Fizika, 20(10), 9-13.
Sorescu, D.C., & Thompson, D.L. (2001). Quantum mechanical studies of pressure effects in crystalline ammonium dinitramide. JOURNAL OF PHYSICAL CHEMISTRY A, 105(31), 7413-7422.American Chemical Society (ACS). doi: 10.1021/jp011175d.
Sorescu, D.C., & Thompson, D.L. (2001). Classical and quantum mechanical studies of crystalline ammonium nitrate. JOURNAL OF PHYSICAL CHEMISTRY A, 105(4), 720-733.American Chemical Society (ACS). doi: 10.1021/jp0031449.
Sorescu, D.C., Boatz, J.A., & Thompson, D.L. (2001). Classical and quantum-mechanical studies of crystalline FOX-7 (1,1-diamino-2,2-dinitroethylene). JOURNAL OF PHYSICAL CHEMISTRY A, 105(20), 5010-5021.American Chemical Society (ACS). doi: 10.1021/jp010289m.
Sorescu, D.C., Jordan, K.D., & Avouris, P. (2001). Theoretical study of oxygen adsorption on graphite and the (8,0) single-walled carbon nanotube. JOURNAL OF PHYSICAL CHEMISTRY B, 105(45), 11227-11232.American Chemical Society (ACS). doi: 10.1021/jp0122979.
Sorescu, D.C., Rice, B.M., & Thompson, D.L. (2001). Molecular dynamics simulations of liquid nitromethane. JOURNAL OF PHYSICAL CHEMISTRY A, 105(41), 9336-9346.American Chemical Society (ACS). doi: 10.1021/jp0122530.
Sorescu, D.C., & Jordan, K.D. (2000). Theoretical study of the adsorption of acetylene on the Si(001) surface. JOURNAL OF PHYSICAL CHEMISTRY B, 104(34), 8259-8267.American Chemical Society (ACS). doi: 10.1021/jp001353n.
Sorescu, D.C., Rice, B.M., & Thompson, D.L. (2000). Theoretical studies of solid nitromethane. JOURNAL OF PHYSICAL CHEMISTRY B, 104(35), 8406-8419.American Chemical Society (ACS). doi: 10.1021/jp000942q.
Sorescu, D.C., Rusu, C.N., & Yates, J.T. (2000). Adsorption of NO on the TiO2(110) surface:: An experimental and theoretical study. JOURNAL OF PHYSICAL CHEMISTRY B, 104(18), 4408-4417.American Chemical Society (ACS). doi: 10.1021/jp993694a.
Agrawal, P.M., Rice, B.M., Sorescu, D.C., & Thompson, D.L. (1999). NPT-MC simulations of enhanced solubility of RDX in polar-modified supercritical CO2. FLUID PHASE EQUILIBRIA, 166(1), 1-19.Elsevier. doi: 10.1016/S0378-3812(99)00292-7.
Agrawal, P.M., Sorescu, D.C., Rice, B.M., & Thompson, D.L. (1999). A model for predicting the solubility of 1,3,5-trinitro-1,3,5-s-triazine (RDX) in supercritical CO2:: isothermal-isobaric Monte Carlo simulations. FLUID PHASE EQUILIBRIA, 155(2), 177-191.Elsevier. doi: 10.1016/S0378-3812(98)00471-3.
Sorescu, D.C., & Thompson, D.L. (1999). Classical and quantum mechanical studies of crystalline ammonium dinitramide. JOURNAL OF PHYSICAL CHEMISTRY B, 103(32), 6774-6782.American Chemical Society (ACS). doi: 10.1021/jp9911447.
Sorescu, D.C., Rice, B.M., & Thompson, D.L. (1999). Theoretical studies of the hydrostatic compression of RDX, HMX, HNIW, and PETN crystals. JOURNAL OF PHYSICAL CHEMISTRY B, 103(32), 6783-6790.American Chemical Society (ACS). doi: 10.1021/jp991202o.
Sorescu, D.C., Rice, B.M., & Thompson, D.L. (1999). Molecular packing and molecular dynamics study of the transferability of a generalized nitramine intermolecular potential to non-nitramine crystals. JOURNAL OF PHYSICAL CHEMISTRY A, 103(8), 989-998.American Chemical Society (ACS). doi: 10.1021/jp983847e.
Sorescu, D.C., & Yates, J.T. (1998). Adsorption of CO on the TiO2(110) surface:: A theoretical study. JOURNAL OF PHYSICAL CHEMISTRY B, 102(23), 4556-4565.American Chemical Society (ACS). doi: 10.1021/jp9801626.
Sorescu, D.C., Bennett, C.M., & Thompson, D.L. (1998). Theoretical studies of the structure, tautomerism, and vibrational spectra of 3-amino-5-nitro-1,2,4-triazole. JOURNAL OF PHYSICAL CHEMISTRY A, 102(50), 10348-10357.American Chemical Society (ACS). doi: 10.1021/jp9824712.
Sorescu, D.C., Rice, B.M., & Thompson, D.L. (1998). A transferable intermolecular potential for nitramine crystals. JOURNAL OF PHYSICAL CHEMISTRY A, 102(43), 8386-8392.American Chemical Society (ACS). doi: 10.1021/jp9820525.
Sorescu, D.C., Rice, B.M., & Thompson, D.L. (1998). Isothermal-isobaric molecular dynamics simulations of 1,3,5,7-tetranitro-1,3,5,7-tetraazacyclooctane (HMX) crystals. JOURNAL OF PHYSICAL CHEMISTRY B, 102(35), 6692-6695.American Chemical Society (ACS). doi: 10.1021/jp981661+.
Sorescu, D.C., Rice, B.M., & Thompson, D.L. (1998). Molecular packing and NPT molecular dynamics investigation of the transferability of the RDX intermolecular potential to 2,3,6,8,10,12-hexanitrohexaazaisowurtzitane. JOURNAL OF PHYSICAL CHEMISTRY B, 102(6), 948-952.American Chemical Society (ACS). doi: 10.1021/jp973200e.
Sorescu, D.C., & Thompson, D.L. (1997). Crystal packing and molecular dynamics studies of the 5-nitro-2,4-dihydro-3H-1,2,4-triazol-3-one crystal. JOURNAL OF PHYSICAL CHEMISTRY B, 101(18), 3605-3613.American Chemical Society (ACS). doi: 10.1021/jp970128b.
Sorescu, D.C., Rice, B.M., & Thompson, D.L. (1997). Intermolecular potential for the hexahydro-1,3,5-trinitro-1,3,5-s-triazine crystal (RDX): A crystal packing, Monte Carlo, and molecular dynamics study. JOURNAL OF PHYSICAL CHEMISTRY B, 101(5), 798-808.American Chemical Society (ACS). doi: 10.1021/jp9624865.
Agrawal, P.M., Sorescu, D.C., Kay, R.D., Thompson, D.L., Raff, L.M., Conrey, J.B., & Jameson, A.K. (1996). Spectral line shapes in systems undergoing continuous frequency modulation. JOURNAL OF CHEMICAL PHYSICS, 105(7), 2686-2700.AIP Publishing. doi: 10.1063/1.472132.
Guo, Y., Qin, Y., Sorescu, D.C., & Thompson, D.L. (1996). Multidimensional semiclassical tunneling between asymmetric wells via two channels (vol 104, pg 4041, 1996). JOURNAL OF CHEMICAL PHYSICS, 105(17), 7877.AIP Publishing. doi: 10.1063/1.473021.
Guo, Y., Qin, Y., Sorescu, D.C., & Thompson, D.L. (1996). Multidimensional semiclassical tunneling between asymmetric wells via two channels. JOURNAL OF CHEMICAL PHYSICS, 104(11), 4041-4048.AIP Publishing. doi: 10.1063/1.471216.
Sorescu, D.C., Sutton, T.R.L., Thompson, D.L., Beardall, D., & Wight, C.A. (1996). Theoretical and experimental studies of the structure and vibrational spectra of NTO. JOURNAL OF MOLECULAR STRUCTURE, 384(2-3), 87-99.Elsevier. doi: 10.1016/S0022-2860(96)09343-X.
AGRAWAL, P.M., SORESCU, D.C., RAFF, L.M., & ABRASH, S.A. (1995). THEORETICAL INVESTIGATIONS OF VINYL BROMIDE DISSOCIATION IN XE AND KR MATRICES. JOURNAL OF PHYSICAL CHEMISTRY, 99(41), 14959-14966.American Chemical Society (ACS). doi: 10.1021/j100041a009.
SORESCU, D.C., THOMPSON, D.L., & RAFF, L.M. (1995). STATISTICAL EFFECTS IN THE THERMAL DEAZETIZATION REACTION OF 2,3-DIAZABICYCLO(2.2.1)HEPT-2-ENE. JOURNAL OF CHEMICAL PHYSICS, 103(13), 5387-5393.AIP Publishing. doi: 10.1063/1.470574.
SORESCU, D.C., THOMPSON, D.L., & RAFF, L.M. (1995). MOLECULAR-DYNAMICS STUDIES OF THE THERMAL-DECOMPOSITION OF 2,3-DIAZABICYCLO(2.2.1)HEPT-2-ENE. JOURNAL OF CHEMICAL PHYSICS, 102(20), 7910-7924.AIP Publishing. doi: 10.1063/1.468990.
SORESCU, D.C., THOMPSON, D.L., & RAFF, L.M. (1994). STATISTICAL EFFECTS IN THE SKELETAL INVERSION OF BICYCLO(2.1.0) PENTANE. JOURNAL OF CHEMICAL PHYSICS, 101(5), 3729-3741.AIP Publishing. doi: 10.1063/1.467557.
SORESCU, D.C., THOMPSON, D.L., & RAFF, L.M. (1994). DIFFUSION OF HYDROGEN-ATOMS ON A SI(111)-(7X7) RECONSTRUCTED SURFACE - MONTE-CARLO VARIATIONAL PHASE-SPACE THEORY. JOURNAL OF CHEMICAL PHYSICS, 101(2), 1638-1647.AIP Publishing. doi: 10.1063/1.467785.
Lee, Y.L., Duan, Y., Morgan, D., Sorescu, D., Abernathy, H., & Hackett, G.A. (2017). Density Functional Theory Modeling of A-site Cation Diffusion in Bulk LaMnO3 ±δ for Solid Oxide Fuel Cell Cathodes. In ECS Transactions, 78(1), (pp. 2797-2806).The Electrochemical Society. doi: 10.1149/07801.2797ecst.
Duan, Y., Sorescu, D.C., Luebke, D., Morreale, B., Wang, X., Li, B., Zhang, K., Li, X.S., & King, D. (2014). Theoretical synthesis of mixed solid sorbents for CO2 capture applications. In ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 248.
Duan, Y., Sorescu, D.C., Luebke, D., Morreale, B., Zhang, K., Li, X.S., King, D., Wang, X., Li, B., Chi, J., Zhao, L., & Xiao, Y. (2014). Mixed solid sorbents for CO
Duan, Y., Sorescu, D.C., Luebke, D., Morreale, B., Li, B., Zhang, B., Johnson, K., Zhang, K., Li, X.S., & King, D. (2013). Theoretical screening of solid sorbents for CO2 capture. In ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 245.
Ding, M., Sorescu, D.C., Kotchey, G.P., & Star, A. (2012). Welding of gold nanoparticles self-assembled on the graphitic templates and their applications in chemical sensing and breath odor detection. In ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 244.
Duan, Y., Sorescu, D.C., Luebke, D.R., & Pennline, H.W. (2012). Theoretical predictions of the thermodynamic properties of solid sorbents in CO2 capture reactions. In ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 243.
Zou, C., van Duin, A.C.T., & Sorescu, D.C. (2012). Investigation of CO methanation and hydrocarbon chain initiation on iron and iron carbide Fischer-Tropsch catalysts using the ReaxFF reactive force field. In ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 244.
Zou, C., van Duin, A.C.T., & Sorescu, D.C. (2012). Theoretical Investigation of Hydrogen Adsorption and Dissociation on Iron and Iron Carbide Surfaces Using the ReaxFF Reactive Force Field Method. In TOPICS IN CATALYSIS, 55(5-6), (pp. 391-401).Springer Nature. doi: 10.1007/s11244-012-9796-0.
Duan, Y., Sorescu, D.C., & Guenther, C. (2011). Efficient theoretical screening of solid sorbents for CO2 capture applications. In ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 241, (pp. 661-677).
Duan, Y., Sorescu, D.C., & Guenther, C. (2011). Efficient theoretical screening of solid sorbents for CO
Shi, W., Luebke, D., Myers, C., & Sorescu, D.C. (2011). Complimentary theoretical and experimental studies: CO
Zou, C., Van Duin, A., & Sorescu, D.C. (2011). Development and application of a ReaxFF description for formation of hydrocarbons on iron and iron carbide Fisher-Tropsch catalysts. In 11AIChE - 2011 AIChE Annual Meeting, Conference Proceedings.
Sorescu, D.C. (2009). Theoretical investigations of the adsorption and activation properties of CO on iron and iron carbide surfaces. In ACS National Meeting Book of Abstracts.
Sorescu, D.C. (2009). PHYS 41-Theoretical investigations of the adsorption and activation properties of CO on iron and iron carbide surfaces. In ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 237.
Boatz, J.A., & Sorescu, D.C. (2007). Polynitrogen/Nanoaluminum Surface Interactions. In 2007 DoD High Performance Computing Modernization Program Users Group Conference, (pp. 211-215).Institute of Electrical and Electronics Engineers (IEEE). doi: 10.1109/hpcmp-ugc.2007.60.
Yates, J.T.J., Sorescu, D.C., & Maksymovych, P. (2007). Alkanethiol surface chemistry on Au(111): New insight into self assembly using the low temperature STM. In ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 233.
Alfonso, D.R., Cugini, A.V., & Sorescu, D.C. (2005). Adsorption and decomposition of H2S on Pd(111) surface:: a first-principles study. In CATALYSIS TODAY, 99(3-4), (pp. 315-322).Elsevier. doi: 10.1016/j.cattod.2004.10.006.
Sorescu, D.C. (2005). Density functional theory study of the hydrogenation of carbon monoxide on FE(100) surface. In ACS Division of Fuel Chemistry, Preprints, 50(1), (pp. 147-148).
Sorescu, D.C. (2005). Density functional theory study of the hydrogenation of carbon monoxide on Fe(100) surface. In ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 229(1), (p. U861).
Sorescu, D.C., Boatz, J.A., & Thompson, D.L. (2004). First Principles Calculations of the Chemisorption Properties of Nitro-Containing Molecules on the Al2O3(0001) Surface. In 2004 Users Group Conference (DOD_UGC'04), (pp. 2-6).Institute of Electrical and Electronics Engineers (IEEE). doi: 10.1109/dod_ugc.2004.17.
Alfonso, D.R., Cugini, A., & Sorescu, D.C. (2003). Density functional theory study of adsorption and decomposition of hydrogen sulfide on Pd(111), Cu(111) and PdCu(110) surfaces. In ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 226, (p. U530).
Byrd, E.F.C., Hurley, M., Chabalowski, C.F., Sorescu, D.C., & Ishikawa, Y. (2003). Computational Chemistry Models Leading to Mediation of Gun Tube Erosion. In 2003 User Group Conference. Proceedings, (pp. 40-54).Institute of Electrical and Electronics Engineers (IEEE). doi: 10.1109/dodugc.2003.1253372.
Sorescu, D.C., Boatz, J.A., & Thompson, D.L. (2003). First-Principles Calculations of the Adsorption of Nitromethane and 1,1-Diamino-2,2-Dinitroethylene (FOX-7) Molecules on the Al(111) Surface. In 2003 User Group Conference. Proceedings, (pp. 16-19).Institute of Electrical and Electronics Engineers (IEEE). doi: 10.1109/dodugc.2003.1253366.
Sorescu, D.C., Sholl, D.S., & Cugini, A. (2002). Density functional theory studies of chemisorption and diffusion properties of Ni and Ni complexes on MoS2 basal planes. In ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 223, (p. U572).
Wang, F., Sorescu, D.C., & Jordan, K.D. (2000). Theoretical calculations of voltage-dependent STM images for acetylene on Si(100) surface. In ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 220, (p. U214).