Dan Sorescu

  • 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.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).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).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).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 - art. no. 035416. PHYSICAL REVIEW B, 66(3).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 CO2 capture technologies: Theoretical predictions and experimental validations. In 31st Annual International Pittsburgh Coal Conference: Coal - Energy, Environment and Sustainable Development, PCC 2014.
  • 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.
  • Duan, Y., Sorescu, D.C., & Guenther, C. (2011). Efficient theoretical screening of solid sorbents for CO2 capture applications. In ACS National Meeting Book of Abstracts.
  • Shi, W., Luebke, D., Myers, C., & Sorescu, D.C. (2011). Complimentary theoretical and experimental studies: CO2 capture with supported ionic liquid membrane. In 11AIChE - 2011 AIChE Spring Meeting and 7th Global Congress on Process Safety, Conference Proceedings.
  • 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).
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Contact Dan Sorescu
Adjunct Research Professor
dsorescu@pitt.edu
Work: 412-624-9630
Chem/Petroleum Engineering