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Center for Advanced Scientific Computing and Modeling
Department of Chemistry
University of North Texas
1155 Union Circle #305070
Denton, Texas 76203-5017

Phone: (940) 565-4372
Fax: (940) 565-4318

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CASCaM Publications
Oliviero Andreussi, Assistant Professor, Department of Physics
  1. Karmodak, N.; Andreussi, O., Oxygen Evolution on MoS2: Activation through Edge Reconstruction. J. Phys. Chem. Lett., submitted for publication, 2020.
  2. Bononi, F.C.; Chen, Z.; Rocca, D.; Andreussi, O.; Hullar, T.; Anastasio, C.; Donadio, D., Bathochromic Shift in the UV-Visible Absorption Spectra of Phenols at Ice Surfaces: Insights from First-Principles Calculations. J. Phys. Chem. A 2020, 124, 9288-9298.
  3. Hullar, T.; Bononi, F.C.; Chen, Z.; Magadia, D.; Palmer, O.; Tran, T.; Rocca, D.; Andreussi, O.; Donadio, D.; Anastasio, C., Photodecay of guaiacol is faster in ice, and even more rapid on ice, than in aqueous solution. Environ. Sci.: Processes Impacts 2020, 22, 1666-1677.
  4. Karmodak, N.; Andreussi, O., Catalytic Activity and Stability of Two-Dimensional Materials for the Hydrogen Evolution Reaction. ACS Energy Lett. 2020, 5, 885-891.
  5. Rojas, M.I.; Andreussi, O.; Gomez, C.G.; Avalle, L.B., Kinetics and Mechanism of the Hydrogen Peroxide Reduction Reaction on a Graphite Carbon Nitride Sensor. J. Phys. Chem. C 2020, 124, 336-346.
  6. Nattino, F.; Dupont, C.; Marzari, N.; Andreussi, O., Functional Extrapolations to Tame Unbound Anions in Density-Functional Theory Calculations. J. Chem. Theory Comput. 2019, 15, 6313-6322.
  7. Hörmann, N.; Guo, Z.; Ambrosio, F.; Andreussi, O.; Pasquarello, A.; Marzari, N., Absolute band alignment at semiconductor-water interfaces using explicit and implicit descriptions for liquid water. NPJ Comput. Mater. 2019, 5, 100.
  8. Truscott, M.; Andreussi, O., Field-Aware Interfaces in Continuum Solvation. J. Phys. Chem. B 2019, 123, 3513-3524.
  9. Andreussi, O.; Hörmann, N.; Nattino, F.; Fisicaro, G.; Goedecker, S.; Marzari, N., Solvent-aware Interfaces in Continuum Solvation. J. Chem. Theory Comput. 2019, 15, 1996-2009.
  10. Katayama, Y.; Nattino, F.; Giordano, L.; Hwang, J.; Rao, R.; Andreussi, O.; Marzari, N.; Shao-Horn, Y., An In Situ Surface-Enhanced Infrared Absorption Spectroscopy Study of Electrochemical CO2 Reduction: Selectivity Dependence on Surface C-Bound and O-Bound Reaction Intermediates. J. Phys. Chem. C 2019, 123, 5951-5963.
Rajeev Azad, Assistant Professor, Department of Biological Sciences
  1. Sturtevant, D.; Lu, S.; Zhou, Z.-W.; Shen, Y.; Wang, S.; Song, J.-M.; Zhong, J.; Burks, D.J.; Yang, Z.-Q.; Yang, Q.-Y.; Cannon, A.E.; Herrfurth, C.; Feussner, I.; Borisjuk, L.; Munz, E.; Verbeck, G.F.; Wang, X.; Azad, R.K.; Singleton, B.; Dyer, J.M.; Chen, L.-L.; Chapman, K.D.; Guo, L., The genome of jojoba (Simmondsia chinensis): a taxonomically isolated species that directs wax ester accumulation in its seeds. Sci. Adv. 2020, 6, eaay3240.
  2. Cannon, A.E.; Yan, C.; Burks, D.J.; Rao, X.; Azad, R.K.; Chapman, K.D., Lipophilic Signals Lead to Organ Specific Gene Expression Changes in Arabidopsis Seedlings. Plant Direct 2020, 4, e00242.
  3. Jani, M.; Azad, R.K., ISLANDCAFE: Compositional anomaly and feature enrichment assessment for delineation of genomic islands. G3: Genes, Genomes, Genet. 2019, 9, 3273-3285.
  4. Azad, R.K.; Shulaev, V., Metabolomics technology and bioinformatics for precision medicine. Briefings Bioinf. 2019, 20, 1957-1971.
  5. Zhuo, C.; Rao, X.; Azad, R.K.; Pandey, R.; Xiao, X.; Harkelroad, A.; Wang, X.; Chen, F.; Dixon, R., Enzymatic basis for C-lignin monomer biosynthesis in the seed coat of Cleome hassleriana. Plant J. 2019, 99, 506-520.
  6. Sturtevant, D.; Romsdahl, T.B.; Yu, X.H.; Burks, D.J.; Azad, R.K.; Shanklin, J.; Chapman, K.D., Tissue-Specific Differences in Metabolites and Transcripts Contribute to the Heterogeneity of Ricinoleic Acid Accumulation in Ricinus communis L. (castor) Seeds. Metabolomics 2019, 15, 1-14.
  7. Zandalinas, S.I.; Sengupta, S.; Burks, D.J.; Azad, R.K.; Mittler, R., Identification and characterization of a core set of ROS wave-associated transcripts involved in the systemic acquired acclimation response of Arabidopsis to excess light. Plant J. 2019, 98, 126-141.
  8. Balfagón, D.; Sengupta.; Gómez-Cadenas, A.; Fritschi, F.; Azad, R.K.; Mittler, R.; Zandalinas, S.I., Jasmonic acid is required for plant acclimation to a combination of high light and heat stress. Plant Physiol. 2019, 181, 1668-1682.
  9. Sengupta, S.; Nechushtai, R.; Jennings, P.; Onuchic, J.; Padilla, P.; Azad, R.K.; Mittler, R., Phylogenetic analysis of the CDGSH iron-sulfur binding domain reveals its ancient origin. Sci. Rep. 2018, 8, 1-12.
  10. Choudhury, F.K.; Devireddy, A.R.; Azad, R.K.; Shulaev, V.; Mittler, R., Local and systemic metabolic responses during light-induced rapid systemic signaling in Arabidopsis. Plant Physiol. 2018, 178, 1461-1472.
Paul Bagus, Research Professor, Department of Chemistry
  1. Bagus, P.S.; Nelin, C.J.; Sassi, M.; Ilton, E.S.; Rosso, K.M., Consequences of Realistic Embedding for the L2,3 Edge XAS of α-Fe2O3. Phys. Chem. Chem. Phys. 2018, 20, 4396-4403.
  2. Bagus, P.S.; Nelin, C.J.; Ilton, E.S.; Sassi, M.; Rosso, K.M., Analysis of X-Ray Adsorption Edges: L2,3 Edge of FeCl4. J. Chem. Phys. 2017, 147, 224306/1-224306/10.
  3. Chambers, S.A.; Engelhard, M.H.; Wang, L.; Droubay, T.C.; Bowden, M.E.; Wahila, M.J.; Quackenbush, N.F.; Piper, L.F.J.; Lee, T.-L.; Nelin, C.J.; Bagus, P.S., X-ray photoelectron spectra for single-crystal Ti2O3 : Experiment and theory. Phys. Rev. B 2017, 96, 205143/1-205143/11.
  4. Ilton, E.S.; Du, Y.; Stubbs, J.E.; Eng, P.J.; Chaka, A.M.; Bargar, J.R.; Nelin, C.J.; Bagus, P.S., Quantifying Small Changes in Uranium Oxidation States Using XPS of a Shallow Core Level. Phys. Chem. Chem. Phys. 2017, 19, 30473-30480.
  5. Sassi, M.; Pearce, C.I.; Bagus, P.S.; Arenholz, E.; Rosso, K.M., First-Principles Fe L2,3 Edge and O K-Edge XANES and XMCD Spectra for Iron Oxides. J. Phys. Chem. A 2017, 121, 7613-7618.
  6. Conradson, S.D.; Andersson, D.A.; Boland, K.S.; Bradley, J.A.; Byler, S.D.; Durakiewicz, T.; Gilbertson, S.M.; Kozimor, S.A.; Kvashnina, K.O.; Nordlund, D.; Rodriguez, G.; Seidler, G.; Bagus, P.S.; Butorin, S.M.; Conradson, D.R.; Espinosa-Faller, F.J.; Hess, N.J.; Kas, J.J.; Lezama-Pacheco, J.S.; Martin, P.; Martucci, M.B.; Rehr, J.J.; Valdez, J.A.; Bishop, A.R.; Baldinozzi, G.; Clark, D.L.; Tayal, A., Closure of the Mott gap and formation of a superthermal metal in the Frohlich-type, nonequilibrium, polaron Bose-Einstein condensate in UO2+x. Phys. Rev. B 2017, 96, 125114/1-125114/14.
  7. Pueyo Bellafont, N.; Bagus, P.S.; Sousa, C.; Illas, F., Assessing the ability of DFT methods to describe static electron correlation effects: CO core level binding energies as a representative case. J. Chem. Phys. 2017, 147, 024106/1-024106/7.
  8. Bagus, P.S.; Nelin, C.J.; Hrovat, D.A.; Ilton, E.S., Covalent Bonding in Heavy Metal Oxides. J. Chem. Phys. 2017, 146, 134706/1-134703/7.
  9. Bagus, P.S.; Nelin, C.J.; Ilton, E.S., The Effect of Symmetry on the U L3 NEXAFS of Octahedral Coordinated Uranium(VI). J. Chem. Phys. 2017, 146, 114703/1-114703/1.
  10. Vitova, T.; Pidchenko, I.; Fellhauer, D.; Bagus, P.S.; Joly, Y.; Prüβmann, T.; Bahl, S.; Gonzalez-Robles, E.; Rothe, J.; Altmaier, M.; Denecke1, M.A.; Geckeis, H., The Role of the 5f Valence Orbitals of Early Actinides in Chemical Bonding. Nat. Commun. 2017, 8, 16053.
Marco Buongiorno Nardelli, Distinguished Research Professor, Department of Physics
  1. Friedrich, R.; Usanmaz, D.; Oses, C.; Supka, A.; Fornari, M.; Buongiorno Nardelli, M.; Toher, C.; Curtarolo, S., Coordination corrected ab initio formation enthalpies. npj Comput. Mater. 2019, 5, 1-12.
  2. Nath, P.; Usanmaz, D.; Hicks, D.; Oses, C.; Fornari, M.; Buongiorno Nardelli, M.; Toher, C.; Curtarolo, S., AFLOW-QHA3P: Robust and automated method to compute thermodynamic properties of solids. Phys. Rev. Mater. 2019, 3, 073801/1-073801/15.
  3. Slawinska, J.; Cerasoli, F.T.; Wang, H.; Postorino, S.; Supka, A.; Curtarolo, S.; Fornari, M.; Buongiorno Nardelli, M., Giant Spin Hall Effect in Two-Dimensional Monochalcogenides. 2D Mater. 2019, 6, 025012/1-025012/7.
  4. Costa, M.; Nardelli, M.B.; Fazzio, A.; Costa, A.T., Long range dynamical coupling between magnetic adatoms mediated by a 2D topological insulator. arXiv.org, e-Print Arch., Condens. Matter 2018, 1-5.
  5. Nath, P.; Usanmaz, D.; Hicks, D.; Oses, C.; Fornari, M.; Nardelli, M.B.; Toher, C.; Curtarolo, S., AFLOW-QHA3P: robust and automated method to compute thermodynamic properties of solids. arXiv.org, e-Print Arch., Condens. Matter 2018, 1-18.
  6. Costa, M.; Costa, A.T.; Freitas, W.A.; Schmidt, T.M.; Nardelli, M.B.; Fazzio, A., On the emergence of topologically protected boundary states in topological/normal insulator heterostructures. arXiv.org, e-Print Arch., Condens. Matter 2018, 1-7.
  7. Giacopetti, L.; Nevin, A.; Comelli, D.; Valentini, G.; Buongiorno Nardelli, M.; Satta, A., First principles study of the optical emission of cadmium yellow: Role of cadmium vacancies. AIP Adv. 2018, 8, 065202/1-065202/8.
  8. Usanmaz, D.; Nath, P.; Toher, C.; Plata, J.J.; Friedrich, R.; Fornari, M.; Buongiorno Nardelli, M.; Curtarolo, S., Spinodal superlattices of topological insulators. Chem. Mater. 2018, 30, 2331-2340.
  9. Buongiorno Nardelli, M., Beautiful Data: Reflections for a Sonification and Post-Sonification Aesthetics, Leonardo 2018, 51, 228-228.
  10. Toher, C.; Oses, C.; Hicks, D.; Gossett, E.; Rose, F.; Nath, P.; Usanmaz, D.; Ford, D.C.; Perim, E.; Calderon, C.E.; Plata, J.J.; Lederer, Y.; Jahnatek, M.; Setyawan, W.; Wang, S.; Xue, J.; Rasch, K.; Chepulskii, R.V.; Taylor, R.H.; Gomez, G.; Shi, H.; Supka, A.R.; Orabi, R.A.; Gopal, P.; Cerasoli, F.T.; Liyanage, L.; Wang, H.; Siloi, I.; Agapito, L.A.; Nyshadham, C.; Hart, G.L.W.; Carrete, J.; Legrain, F.; Mingo, N.; Zurek, E.; Isayev, O.; Tropsha, A.; Sanvito, S.; Hanson, R.M.; Takeuchi, I.; Mehl, M.J.; Kolmogorov, A.N.; Yang, K.; D'Amico, P.; Calzolari, A.; Costa, M.; Gennaro, R.D.; Nardelli, M.B.; Fornari, M.; Levy, O.; Curtarolo, S., The AFLOW Fleet for materials discovery. arXiv.org, e-Print Arch., Condens. Matter 2018, 1-14.
Andrés Cisneros, Associate Professor, Department of Chemistry
  1. Leddin, E.M.; Cisneros, G.A., Comparison of DNA and RNA Substrate Effects on TET2 Structure. Adv. Protein Chem. Struct. Biol. 2019, 117, 91-112.
  2. Das, R.; Vazquez-Montelongo, E.A.; Cisneros, G.A.; Wu, J.I., Ground State Destabilization in Uracil DNA Glycosylase: Let Us Not Forget "Tautomeric Strain" in Substrates. J. Am. Chem. Soc. 2019, 141, 13739-13743.
  3. Vazquez-Montelongo, E.A.; Cisneros, G.A.; Flores-Ruiz, H.M.; Multipolar/Polarizable Molecular Dynamics Simulations of Liquid-Liquid Extraction of Benzene from Hydrocarbons Using Ionic Liquids. J. Mol. Liq. 2019, 296, 111846/1-111846/7.
  4. Gökcan, H.; Vazquez-Montelongo, E.A.; Cisneros, G.A., LICHEM 1.1: Recent Improvements and New Capabilities. J. Chem. Theory Comput. 2019, 15, 3056-3065.
  5. Walker A.R.; Baddam, N.; Cisneros, G.A., Unfolding Pathways of Hen Egg White Lysozyme in Ethanol. J. Phys. Chem. B 2019, 123, 3267-3271.
  6. DeNizio, J.E.; Liu, M.Y.; Leddin, E.M.; Cisneros, G.A.; Kohli, R.M., Selectivity and Promiscuity in TET-Mediated Oxidation of 5-Methylcytosine in DNA and RNA. Biochemistry 2019, 58, 411-421.
  7. Gökcan, H.; Kratz, E.G.; Darden, T.; Piquemal, J.-P.; Cisneros, G.A., QM/MM Simulations with the Gaussian Electrostatic Model, A Density-Based Polarizable Potential. J. Phys. Chem. Lett. 2018, 9, 3062-3067.
  8. Silvestrov, P.; Cisneros, G.A., Insights on conformational changes in AlkD bound to DNA with a yatakemycin adduct from computational simulations. Theor. Chem. Acc. 2018, 137, 78.
  9. Blanco-Díaz, E.G.; Vázquez-Mongelongo, E.A.; Cisneros, G.A.; Castrejón-González, E.O., Computational Investigation of Non-Covalent Interactions in 1-Butyl-3-Methylimidazolium/bis(Trifluoromethylsufonyl)imide in EMD and NEMD. J. Chem. Phys. 2018, 148, 054303/1-054303/10.
  10. Tu, Y.-J.; Lin, Z.; Allen, M.J.; Cisneros, G.A., Molecular Dynamics Investigation of Water-Exchange Reactions on Lanthanide Ions in Water/1-Ethyl-3-Methylimidazolium Trifluoromethylsufate ([EMIm][OTf]). J. Chem. Phys. 2018, 148, 024503/1-024503/9.
Thomas Cundari, Regents Professor, Department of Chemistry
  1. Jiang, Q.; Peacock, M.D.; Hartwig, J.F.; Cundari, T.R., DFT Calculations Investigate the Competing Pathways to Form Dimeric Neopentylpalladium(II) Amido Complexes: The Critical Importance of Dispersion. J. Phys. Chem. A 2020, 124, 8798-8805.
  2. Lugosan, A.; Cundari, T.R.; Fleming, K.; Dickie, D.; Zeller, M.; Ghannam, J.; Lee, W.T., Synthesis, Characterization, DFT Calculations, and Reactivity Study of a Nitrido-Bridged Dimeric Vanadium(IV) Complex. Dalton Trans. 2020, 49, 1200-1206.
  3. Moulder, C.A.; Kafle, K.; Cundari, T.R., Tungsten-Ligand Bond Strengths for 2p Elements including σ- and π-Bond Strength Components, A DFT and ab initio Study. J. Phys. Chem. A 2019, 123, 7940-7949.
  4. Ceylan, Y.S.; Cundari, T.R., Direct Anti-Markovnikov Addition of Water to Olefin to Synthesize Primary Alcohols: A Theoretical Study. J. Phys. Chem. A 2019, 123, 958-965.
  5. Jiang, Q.; Peacock, M.D.; Hartwig, J.F.; Cundari, T.R., Carbon(sp3)-Nitrogen Bond-Forming Reductive Elimination from Phosphine-Ligated Alkylpalladium(II) Amide Complexes: A DFT Study. Tetrahedron 2019, 75, 137-143.
  6. Bakhoda, A.; Jiang, Q.; Badiei, Y.M.; Bertke, J.A.; Cundari, T.R.; Warren, T.H., Copper-Catalyzed C(sp3)-H Amidation: Sterically Driven Primary and Secondary C-H Site-Selectivity. Angew. Chem., Int. Ed. 2019, 58, 3421-3425.
  7. Bakhoda, A.; Jiang, W.; Badiei, Y.M.; Bertke, J.A.; Cundari, T.R.; Warren, T.H., Copper-Catalyzed C(sp3)-H Amidation: Sterically Driven Primary and Secondary C-H Site-Selectivity. Angew. Chem. 2019, 131, 3459-3463.
  8. Nazemi, A.; Cundari, T.R., Computational Analysis of Proton-Coupled Electron Transfer in Hydrotris(triazolyl)borate Mid - Late 3d and 4d Transition Metals Complexes. Organometallics 2019, 38, 3521-3531.
  9. Wright, A.M.; Pahls, D.R.; Warner, T.; Williams, J.Z.; Gary, J.B.; Knapp, S.M.M.; Allen, K.E.; Landis, C.R.; Cundari, T.R.; Goldberg, K.I., Experimental and Computational Investigation of the Aerobic Oxidation of a Late Transition Metal-Hydride. J. Am. Chem. Soc. 2019, 141, 10830-10843.
  10. Parveen, R.; Rodriguez, G.; Younker, J.; Cundari, T.R.; McCollough, L., DFT and QSAR Studies of Ethylene Polymerization by Zirconocene Catalysts. ACS Catal. 2019, 9, 9339-9349.
Jincheng Du, Associate Professor, Department of Materials Science and Engineering
  1. Zhao, J.; Xu, X.; Chen, X.; Xu, Q.; Luo, Z.; Qiao, X.; Du, J.; Fan, X.; Qian, G., A structure model for phase separated fluoroaluminosilicate glass system by molecular dynamics simulations. J. Eur. Ceram. Soc. 2019, 39, 5018-5029.
  2. Fortino, M.; Berselli, A.; Stone-Weiss, N.; Deng, L.; Goel, A.; Du, J.; Pedone, A., Assessment of interatomic parameters for the reproduction of borosilicate glass structures via DFT-GIPAW calculations. J. Am. Ceram. Soc. 2019, 102, 7225-7243.
  3. Deng, L.; Urata, S.; Yamamoto, Y.; Suehara, M.; Ono, M.; Miyatani, K.; Amma, S.-I.; Du, J., Reaction mechanisms and interfacial behaviors of sodium silicate glass in aqueous environment from Reactive Force Field based molecular dynamics simulations. J. Phys. Chem. C 2019, 123, 21538-21547.
  4. Clayton, J.D.; Rubink, W.S.; Ageh, A.; Choudhuri, D.; Recuero Chen, R.; Du, J.; Scharf, T.W., Deformation and Failure Mechanics of Boron Carbide-Titanium Diboride Composites at Multiple Scales. JOM 2019, 71, 2567-2575.
  5. Zhao, J.; Xu, X.; Ren, K.; Luo, Z.; Qiao, X.; Du, J.; Qiu, J.; Fan, X.; Qian, G., Structural Origins of BaF2/Ba1-xRxF2+x/RF3 Nanocrystals from Phase Separated Fluoroaluminosilicate Glass: A Molecular Dynamic Simulation Study. Adv. Theory Simul. 2019, 2, 1900062/1-1900062/11.
  6. Kerisit, S.; Du, J., Monte Carlo simulations of borosilicate glass dissolution using molecular dynamics generated glass structures. J. Non-Cryst. Solids 2019, 522, 119601/1-119601/7.
  7. Lu, X.; Kolzow, J.; Chen, R.R.; Du, J., Effect of solution condition on hydroxyapatite formation in evaluating bioactivity of B2O3 containing bioactive glasses. Bioact. Mater. 2019, 4, 207-214.
  8. Xu, X.; Zhao, J.; Luo, X.; Ma, R.; Qian, J.; Qiao, X.; Du, J.; Qian, G.; Zhang, X.; Fan, X., Stabilization of fluorescent [Agm]n+ quantum clusters in multiphase inorganic glass-ceramics for white LEDs. ACS Appl. Nano Mater. 2019, 2, 2854-2863.
  9. Kuo, P.-H.; Joshi, S.S.; Lu, X.; Ho, Y.-H.; Xiang, Y.; Dahotre, N.B.; Du, J., Laser coating of bioactive glasses on bioimplant titanium alloys. Int. J. Appl. Glass Sci. 2019, 10, 307-320.
  10. Sun, W.; Du, J., Interfacial structures of spinel crystals with borosilicate nuclear waste glasses from molecular dynamics simulations. J. Am. Ceram. Soc. 2019, 102, 4583-4601.
Kuruvilla John, Professor, Department of Mechanical and Energy Enginering
  1. Ahmadi, M.; John, K., Statistical Evaluation of the Impact of Shale Gas Activities on Ozone Pollution in North Texas. Sci. Total Environ. 2015, 536, 457-467.
  2. Farooqui, Z.M.; John, K.; Sule, N., Evaluation of Anthropogenic Air Emissions from Marine Engines in a Coastal Urban Airshed of Texas. J. Environ. Prot. 2013, 4, 722-731.
  3. Farooqui, Z.M.; John, K.; Biswas, J.; Sule, N., Modeling Analysis of the Impact of Anthropogenic Emission Sources on Ozone Concentration over Selected Urban Areas in Texas. Atmos. Pollut. Res. 2013, 4, 33-42.
  4. Subramoney, P.; Karnae, S.; Farooqui, Z.; John, K.; Gupta, A.K., Identification of PM2.5 Sources Affecting a Semi-Arid Coastal Region Using a Chemical Mass Balance Model. Aerosol Air Qual. Res. 2013, 13, 60-71.
  5. Karnae, S.; John, K., Sources Affecting PM2.5 Concentrations at a Rural Semi-Arid Coastal Site in South Texas. J. Environ. Prot. 2013, 4, 152-162.
  6. Karnae, S.; John, K., Source Apportionment of Fine Particulate Matter Measured in an Industrialized Coastal Urban Area of South Texas. Atmos. Environ. 2011, 45, 3769-3776.
  7. Wang, Y.; Zhu, Y.; Salinas, R.; Ramirez, D.: Karnae, S.; John, K., Roadside Measurements of Ultrafine Particles at a Busy Urban Intersection. J. Air Waste Manage. Assoc. 2008, 58, 1449-1457.
  8. Sanchez, M.; Karnae, S.; John, K., Source Characterization of Volatile Organic Compounds Affecting the Air Quality in a Coastal Urban Area of South Texas. Int. J. Environ. Res. Public Health 2008, 5, 130-138.
  9. Gupta, A.K.; Karar, K.; Ayoob, S.; John, K., Spatio-Temporal Characteristics of Gaseous and Particulate Pollutants in an Urban Region of Kolkata, India. Atmos. Res. 2008, 87, 103-115.
  10. Crist, K.C.; Liu, B.; Kim, M.; Deshpande, S.R.; John, K., Characterization of Fine Particulate Matter in Ohio: Indoor, Outdoor and Personal Exposures. Environ. Res. 2008, 106, 62-71.
Paul Marshall, Regents Professor, Department of Chemistry
  1. Marshall, P.; Leung, C.; Gimenez-Lopez, J.; Rasmussen, C.T.; Hashemi, H.; Glarborg, P.; Abian, M.; Alzueta, M.U., The C2H2 + NO2 Reaction: Implications for High Pressure Oxidation of C2H2/NOx Mixtures. Proc. Combust. Inst. 2019, 37, 469-476.
  2. Kerr, K.E.; Gao, Y.; Marshall, P., Experimental and Computational Studies of the Kinetics of the Reaction of Hydrogen Atoms with Carbon Disulfide. Proc. Combust. Inst. 2019, 37, 373-379.
  3. Papanastasiou, D.K.; Beltrone, A.; Marshall, P.; Burkholder, J.B., Global Warming Potential Estimates for the C1-C3 Hydrochlorofluorocarbons (HCFCs) included in the Kigali Amendment to the Montreal Protocol. Atmos. Chem. Phys. 2018, 18, 6317-6330.
  4. Singla, M.; Rasmussen, M.L.; Hashemi, H.; Wu, H.; Glarborg, P.; Pelucchi, M.; Faravelli, T.; Marshall, P., Ab Initio Calculations and Kinetic Modeling of Thermal Conversion of Methyl Chloride: Implications for Gasification of Biomass. Phys. Chem. Chem. Phys. 2018, 20, 10741-10752.
  5. Herath, T.N.; Orozco, I.; Clinch, E.C.; Marshall, P., Relative Rate Studies of the Reactions of Atomic Chlorine with Acetone and Cyclic Ketones. Int. J. Chem. Kinet. 2018, 50, 41-46.
  6. Baasandorj, M.; Marshall, P.; Waterland, R.L.; Ravishankara, A.R.; Burkholder, J.B., Rate Coefficient Measurements and Theoretical Analysis of the OH + (E)-CF3CH=CHCF3 Reaction. J. Phys. Chem. A 2018, 122, 4635-4646.
  7. Thompson, K.M.; Gao, Y.; Marshall, P.; Wang, H.; Zhou, L.; Li, Y.; Guo, H., Experimental and Theoretical Studies of the Reactions of Ground-State Sulfur Atoms with Hydrogen and Deuterium. J. Chem. Phys. 2017, 147, 134302/1-134302/8.
  8. Kolb, B.; Marshall, P.; Zhao, B.; Jiang, B.; Guo, H., Representing Global Reactive Potential Energy Surfaces Using Gaussian Processes. J. Phys. Chem. A 2017, 121, 2552-2557.
  9. Glarborg, P.; Marshall, P., Importance of the Hydrogen Isocyanide Isomer in Modeling Hydrogen Cyanide Oxidation in Combustion. Energy Fuel 2017, 31, 2156-2163.
  10. Song, Y.; Hashemi, H.; Christensen, J.M.; Zou, C.; Haynes, B.S.; Marshall, P.; Glarborg, P., An Exploratory Flow Reactor Study of H2S Oxidation at 30-100 Bar. Int. J. Chem. Kinet. 2017, 49, 37-52.
Mohammad Omary, Professor, Department of Chemistry
  1. Yaseen, W.K.; Sanders, S.F.; Almotawa, R.M.; Otten, B.M.; Bhat, S.; Alamo, D.C.; Marpu, S.B.; Golden, T.D.; Omary, M.A., Are metal complexes "organic", "inorganic" or "metal-organic" materials? A case study of the use of trinuclear coinage metal complexes as "metal-organic coatings" for corrosion suppression on aluminum substrates. Comments Inorg. Chem. 2019, 39, 1-26.
  2. Patel, E.; Arthur, R.; Nicholas, A.; Reinheimer, E.; Omary, M.A.; Brichacek, M.; Patterson, H., Synthesis, Structure and Photophysical Properties of a 2D Network with Gold Dicyanide Donors Coordinated to Aza[5]helicene Viologen Acceptors. Dalton Trans. 2019, 48, 10288-10297.
  3. Galli, S.; Cimino, A.; Ivy, J.F.; Giacobbe, C.; Arvapally, R.K.; Vismara, R.; Checchia, S.; Rawshdeh, M.A.; Cardenas, C.T.; Yaseen, W.K.; Maspero, A.; Omary, M.A., Fluorous Metal-Organic Frameworks and Nonporous Coordination Polymers as Low-κ Dielectrics. Adv. Funct. Mater. 2019, 29.
  4. Kim, J.; Batagoda, T.; Lee, J.; Sylvinson, D.; Ding, K.; Saris, P.G.; Kaipa, U.; Oswald, I.W.H.; Omary, M.A.; Thompson, M.E.; Forrest, S.R., Systematic Control of the Orientation of Organic Phosphorescent Pt Complexes in Thin Films for Increased Optical Outcoupling. Adv. Mater. 2019, 31.
  5. Benton, E.N.; Marpu, S.B.; Berry III, D.P.; Delgado, J.A.; Nesterov, V.N.; Omary, M.A., A Ratiometric Phosphorescent Silver Sensor: Detection and Quantification of Free Silver Ions within a Silver Nanoparticles Medium. ACS Appl. Mater. Interfaces 2019, 11, 15038-15043.
  6. Korir, D.K.; Gwalani, B.; Joseph, A.; Kamras, B.; Arvapally, R.K.; Omary, M.A.; Marpu, S.B., Facile photochemical syntheses of conjoined nanotwin gold-silver particles within a biologically-benign chitosan polymer. Nanomaterials 2019, 9, 596.
  7. Smith, J.B.; Otten, B.M.; Derry, P.J.; Browning, C.; Bodenstedt, K.W.; Sandridge, J.H.; Satumtira, N.T.; Zilaie, M.; Payne, J.; Nuti, R.; Omary, M.A.; Smucker, B.W., Luminescent, Redox-Active (Dithiolato)Bis(Imine)Platinum(Ii) Divergent Complexes with Exchangeable Imine Ligands: An Experimental/Computational Study versus Their (Diimine)(Dithiolato)Platinum(Ii) Convergent Congeners. Comments Inorg. Chem. 2019, 39, 188-215.
  8. Otten, B.M.; Melancon, K.M.; Omary, M.A.; All That Glitters is Not Gold: A Computational Study of Covalent vs Metallophilic Bonding in Bimetallic Complexes of d10 Metal Centers – A Tribute to Al Cotton of the 10th Anniversary Year of His Passing. Comments Inorg. Chem. 2018, 38, 1-35.
  9. Upadhyay, P.K.; Marpu, S.B.; Benton, E.N.; Williams, C.L.; Telang, A.; Omary, M.A., A Phosphorescent Trinuclear Gold(I) Pyrazolate Chemosensor for Silver Ion Detection and Remediation in Aqueous Media. Anal. Chem. 2018, 90, 4999-5006.
  10. Han, X.; Kumar, M.R.; Hoogerbrugge, A.; Klausmeyer, K.K.; Ghimire, M.M.; Harris, L.M.; Omary, M.A.; Farmer, P.J., Mechanistic Investigations of Photo-induced Oxygenation of Ru(II) Bis-bipyridyl Flavonolate Complexes. Inorg. Chem. 2018, 57, 2416-2424.
Michael Richmond, Professor, Department of Chemistry
  1. Begum, S.A.; Chowdhury, M.A.H.; Ghosh, S.; Tocher, D.A.; Yang, L.; Richmond, M.G.; Hardcastle, K.I.; Rosenberg, E.; Kabir, S.E., Experimental and computational preference for phosphine regioselectivity and stereoselective tripodal rotation in HOs3(CO)8(PPh3)2(μ-1,2-N,C-η1,κ1-C7H4NS). RSC Adv. 2018, 8, 32672-32683.
  2. Atim, S.; Yang, L.; Nesterov, V.; Wang, X.; Richmond, M.G., Synthesis of the labile rhenuim(I) complexes fac-Re(CO)3(L)[κ2-O,O-FcC(O)CHC(O)Me] (where Fc = ferrocenyl; L = THF, H2O, alkyne) and alkyne addition to the diketonate ligand. J. Organomet. Chem. 2018, 874, 87-100.
  3. Mukherjee, A.; Hrovat, D.A.; Richmond, M.G.; Bhattacharya, S., A diphosphine-carbonyl complex of ruthenium: An efficient precursor for new complexes and C-C and C-N bond coupling catalysis. Dalton Trans. 2018, 47, 10264-10272.
  4. Moni, M.R.; Ghosh, S.; Mobin, S.M.; Tocher, D.A.; Hogarth, G.; Richmond, M.G.; Kabir, S.E., Ligand-induced splitting of the thiolate bridges in [Re(CO)3(μ-thpymS)]2 (where thpymS = 1,4,5,6-tetrahydropyrimidine-2-thiolate): Structural and computational studies on the rotameric products [Re(CO)3(κ2-thpymS)]2(dppe)]. J. Organomet. Chem. 2018, 871, 167-177.
  5. Haque, M.R.; Ghosh, S.; Siddiquee, T.A.; Nesterov, V.N.; Richmond, M.G.; Hogarth, G.; Kabir, S.E., Mixed-valence dimolybdenum complexes containing hard oxo and soft carbonyl ligands: Synthesis, structure and electrochemistry of Mo2(O)(CO)2(μ-κ2-S(CH)nS)2(κ2-diphosphine). Dalton Trans. 2018, 47, 10102-10112.
  6. Rahaman, A.; Lisensky, G.C.; Tocher, D.A.; Richmond, M.G.; Hogarth, G.; Nordlander, E., Synthesis and molecular structures of the 52-electron triiron telluride clusters [Fe3(CO)8(μ3-Te)2(κ2-diphosphine)] - electrochemical properties and activity as proton reduction catalysts. J. Organomet. Chem. 2018, 867, 381-390. Invited article for Irina Beletskaya 85th Birthday Commemorative Manuscript.
  7. Ghosh, S.; Basak-Modi, S.; Richmond, M.G.; Nordlander, E.; Hogarth, G., Electrocatalytic proton reduction catalysed by thiolate-capped triiron clusters [Fe3(CO)9(μ3-SR)(μ-H)] (R = iPr, tBu). Inorg. Chim. Acta 2018, 480, 47-53.
  8. Uddin, K.M.; Chowdhury, M.A.H.; Hossain, M.K.; Ghosh, S.; Tocher, D.A.; Richmond, M.G.; Kabir, S.E., Alkyne activation and polyhedral reorganization in benzothiazolate-capped osmium cluster on reaction with diethyl acetylenedicarboxylate (DEAD) and ethyl propiolate. Dalton Trans. 2017, 46, 13597-13609.
  9. Jung, J.Y.; Marolf, D.M.; Yoon, S.-H.; Powell, C.B.; Powell, G.L.; Yang, L.; Nesterov, V.N.; Richmond, M.G., The reactions of Os3(CO)12 with triphos {MeC(CH2PPh2)3}: A case of multiple C-P and C-H bond activations. J. Organomet. Chem. 2017, 849-850, 125-129. Invited article for Richard D. Adams 70th Birthday Commemorative Manuscript.
  10. Lin, C.-H.; Nesterov, V.N.; Richmond, M.G., Synthesis and redox properties of fac-BrRe(CO)3[1,2-(PPh2)2-closo-1,2-C2B10H10]: The first structurally characterized rhenium carbonyl containing a carboranyl-based diphosphine ligand. J. Mol. Struct. 2018, 1156, 397-402.
Yuri Rostovtsev, Associate Professor, Department of Physics
  1. Lyvers, D.P.; Moazzezi, M.; de Silva, V.C.; Brown, D.P.; Urbas, A.M.; Rostovtsev, Y.V.; Drachev, V.P., Cooperative bi-exponential decay of dye emission coupled via plasmons. Sci. Rep. 2018, 8, 9508.
  2. Begzjav, T.; Ben-Benjamin, J.S.; Eleuch, H.; Nessler, R.; Rostovtsev, Y.; Shchedrin, G., Magnus expansion method for two-level atom interacting with few-cycle pulse. J. Mod. Opt. 2018, 64, 1378-1384.
  3. Mirsaleh-Kohan, N.; Duplanty, M.; Torres, M.; Moazzezi, M.; Rostovtsev, Y.V., Raman scattering of Cisplatin near silver nanoparticles. Opt. Commun. 2018, 410, 228-231.
  4. Mahat, M.; Rostovtsev, Y.; Karna, S.K.; Lim, G.N.; D'Souza, F.; Neogi, A., Plasmonically induced transparency in graphene oxide quantum dots with dressed phonon states. ACS Photonics 2018, 5, 614-620.
  5. Lapinski, M.; Rostovtsev, Y., Measurement of the velocity of a quantum object: a role of phase and group velocities. Opt. Commun. 2017, 396, 169-173.
  6. Zhang, A.; Sautenkov, V. A.; Rostovtsev, Y.V.; Welch, G.R., Observation of coherent effects using mode-locked Rubidium Laser. J. Phys. B: At., Mol. Opt. Phys. 2017, 50, 035503/1-035503/10.
  7. Jha, P.K.; Mrejen, M.; Kim, J.; Wu, C.; Wang, Y.; Rostovtsev, Y.V.; Zhang, X., Coherence-Driven Topological Transition in Quantum Metamaterials. Phys. Rev. Lett. 2016, 116, 165502/1-165502/6.
  8. Gevorgyan, A.H.; Harutyunyan, M.Z.; Matinyan, G.K.; Oganesyan, K.B.; Rostovtsev, Y.V.; Kurizki, G.; Scully, M.O., Absorption and emission in defective cholesteric liquid crystal cells. Laser Phys. Lett. 2016, 13, 046002.
  9. Dhayal, S.; Rostovtsev, Y.V., Effects of quantum coherence and interference in atoms near nanoparticles. Phys. Rev. A 2016, 93, 043405/1-043405/10.
  10. Rostovtsev, Y.V.; Lanier, S.; Scully, M.O., QASER: How a Low Frequency Drive can Pump Energy into Atomic and Photon Oscillators Simultaneously. J. Mod. Opt. 2016, 63, 33-40.
Srinivasan Srivilliputhur, Associate Professor, Department of Materials Science and Engineering
  1. Choudhuri, D.; Zheng, Y.; Alam, T.; Shi, R.; Hendrickson, M.; Banerjee, S.; Wang, Y.; Srinivasan, S. G.; Fraser, H.; Banerjee, R., Coupled experimental and computational investigation of omega phase evolution in a high misfit titanium-vanadium alloy. Acta Mater. 2017, 130, 215-228.
  2. Choudhuri, D.; Banerjee, R.; Srinivasan, S.G., Interfacial structures and energetics of the strengthening precipitate phase in creep-resistant Mg-Nd-based alloys. Sci. Rep. 2017, 7, 40540/1-40540/8.
  3. Karewar, S.; Gupta, N.; Groh, S.; Martinez, E.; Caro, A.; Srinivasan, S.G., Effect of Li on the deformation mechanisms of nanocrystalline hexagonal close packed magnesium. Comput. Mater. Sci. 2017, 126, 252-264.
  4. Gibson, J.; Srinivasan, S.G.; Baskes, M.; Miller, R.; Wilson, A., A multi-state modified embedded atom method potential for titanium. Modell. Simul. Mater. Sci. Eng. 2016, 25, 015010/1-015010/33.
  5. Salloom, R.; Banerjee, R.; Srinivasan, S.G., Effect of β-stabilizer elements on stacking faults energies and ductility of α-titanium using first-principles calculations. J. Appl. Phys. 2016, 120, 175105/1-175105/8.
  6. Vora, H.D.; Rajamure, R.S.; Roy, A.; Srinivasan, S.G.; Sundararajan, G.; Banerjee, R.; Dahotre, N., Laser Assisted Additively Manufactured Transition Metal Coating on Aluminum. JOM 2016, 68, 1819-1829.
  7. Chattopadhyay, S.; Kelly, S.; Shibata, T.; Balasubramanian, M.; Srinivasan, S.G.; Du, J.; Banerjee, R.; Ayyub, P., Local structure, composition, and crystallization mechanism of a model two-phase composite nanoglass. J. Chem. Phys. 2016, 144, 064503/1-064503/10.
  8. Mohseni, H.; Mensah, B.; Gupta, N.; Srinivasan, S.G.; Scharf, T., Exceptional friction mitigation via subsurface plastic shear in defective nanocrystalline ceramics. Mater. Res. Lett. 2015, 3, 23-29.
  9. Choudhuri, D.; Alam, T.; Borkar, T.; Gwalani, B.; Mantri, A.; Srinivasan, S.G.; Gibson, M.; Banerjee, R., Formation of a Huesler-like L2 1 phase in a CoCrCuFeNiAlTi high-entropy alloy. Scr. Mater. 2015, 100, 36-39.
  10. Rajamure, R.S.; Vora, H.D.; Srinivasan, S.G.; Dahotre, N., Laser alloyed Al-W coatings on aluminum for enhanced corrosion resistance. Appl. Surf. Sci. 2015, 328, 205-214.
Zhenhai Xia, Professor, Department of Materials Science and Engineering
  1. Zhang, L.; Lin, C.-Y.; Zhang, D.; Gong, L.; Zhu, Y.; Zhao, Z.; Xu, Q.; Li, H.; Xia, Z., Guiding Principles for Designing Highly-Efficient Metal-free Carbon Catalysts. Adv. Mater. 2019, 31, 1805252/1-1805252/16.
  2. Wan, Y.; Gao, Y.; Xia, Z., Highly Switchable Adhesion of N-Doped Graphene Interfaces for Robust Micromanipulation. ACS Appl. Mater. Interfaces 2019, 11, 5544-5553.
  3. Zhu, Y.; Zhang, D.; Gong, L.; Zhang, L.; Xia, Z., Catalytic Activity Origin and Design Principles of Graphitic Carbon Nitride Electrocatalysts for Hydrogen Evolution. Front. Mater. 2019, 6.
  4. Li, M.; Li, W.; Cai, W.; Zhang, X.; Wang, Z.; Street, J.; Ong, W.-J.; Xia, Z.; Xu, Q., A self-healing hydrogel with pressure sensitive photoluminescence for remote force measurement and healing assessment. Mater. Horiz. 2019, 6, 703-710.
  5. Zhu, Y.; Zhang, D.; Gong, L.; Wang, X.; Zhang, J.; Zhang, L.; Dai, L.; Xia, Z., Catalytic Origin and Universal Descriptors of Heteroatom-Doped Photocatalysts for Solar Fuel Production. Nano Energy 2019, 63, 103819.
  6. An, Y.; Fan, X.; Wang, S.; Luo, Z.; Hu, Y.; Xia, Z., Pmma-XO (X=C, Si, Ge) monolayer as promising anchoring materials for lithium-sulfur battery: a firstprinciples study. Nanotechnology 2019, 30, 085405.
  7. Zhao, Z.; D'Souza, J.; Chen, F.; Xia, Z., Rational design of efficient transition metal core-shell electrocatalysts for oxygen reduction and evolution reactions. RSC Adv. 2019, 9, 536-542.
  8. Gao, Y.; Wan, Y.; Wei, B.; Xia, Z., Capacitive Enhancement Mechanisms and Design Principles of High-Performance Graphene Oxide-Based All-Solid-State Supercapacitors. Adv. Funct. Mater. 2018, 28, 1706721/1-1706721/10.
  9. Zhao, Z.; Lin, C.-Y.; Tang, J.; Xia, Z., Catalytic Mechanism and Design Principles for Heteroatom-Doped Graphene Catalysts in Dye-Sensitized Solar Cells. Nano Energy 2018, 49, 193-199.
  10. Kang, Q.; Jiang, H.T.; Zhang, Y.; Xu, Z.; Li, H.; Xia, Z., Effect of various Ca content on microstructure and fracture toughness of extruded Mg-2Zn alloys. J. Alloys Compd. 2018, 742, 1019-1030.
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