Publications
Search Publications Listings
Publications for: Steven R. Gwaltney
Book Chapter
Dickel, D. E., Mun, S., Baskes, M. I., Gwaltney, S. R., Prabhu, R., & Horstemeyer, M. (2022). Density Functional Theory and Bridging to Classical Interatomic Force Fields. In R. K. Prabhu and M. F. Horstemeyer (Eds.), in Multiscale Biomechanical Modeling of the Brain. Academic Press. 39-52. DOI:10.1016/B978-0-12-818144-7.00007-4.
Rehman, H. U., & Gwaltney, S. R. (2014). Structure and Energetics of Polyhedral Oligomeric Silsesquioxane (T8 ,T10, T12-POSS) Cages with Atomic and Ionic Lithium Species. Practical Aspects of Computational Chemistry III. Springer. 151-165. DOI:10.1007/978-1-4899-7445-7_5.
Lacy, T., Gwaltney, S. R., Pittman, C., Toghiani, H., Jang, C., Nouranian, S., & Yu, J. (2011). Some Key Issues in Multi-Scale Modeling of Thermoset Nanocomposites/Composites. In S. M. Arnold, T. Wong (Eds.), Tools, Models, Databases, and Simulation Tools Developed and Needed to Realize the Vision of Integrated Computational Materials Engineering. Materials Park, OH: ASM International. [Abstract] [Document Site]
Gwaltney, S. R., Beran, G. J. O., & Head-Gordon, M. (2003). Partitioning Techniques in Coupled-Cluster Theory. In E. J. Brändas and E. S. Kryachko (Eds.), Fundamental World of Quantum Chemistry: A Tribute to the Memory of Per-Olav Löwdin. Dordrecht: Kluwer Academic Publishers. 1, 433-457.
Head-Gordon, M., VanVoorhis, T., Gwaltney, S. R., & Byrd, E. F. C. (2002). Coupled Cluster Methods for Bond-Breaking. In M. R. Hoffmann and K. G. Dyall (Eds.), Low-Lying Potential Energy Surfaces, ACS Symposium Series. Washington DC: American Chemical Society. 828, 93-108.
Head-Gordon, M., Lee, M., Maslen, P., VanVoorhis, T., & Gwaltney, S. R. (2000). Tensors in Electronic Structure Theory: Basic Concepts and Applications to Electron Correlation Models. In J. Grotendorst (Ed.), Modern Methods and Algorithms of Quantum Chemistry Proceedings, Second Edition, NIC Series. Jülich: John von Neumann Institute for Computing. 3, 593-638.
Peer-Reviewed Journals
Bowleg, J. L., Mikek, C. G., & Gwaltney, S. R. (2024). Computed Interactions of Berenil with Restricted Foldamers of C-MYC DNA G-quadruplexes. J. Biomol. Struct. Dyn.. 42(4), 2162-2169. DOI:10.1080/07391102.2023.2217913.
Rathnamalala, C. S. L., Hernandez, S., Lucero, M. Y., Swartchick, C. B., Shaik, A. K., Hammer, N. I., East, A. K., Gwaltney, S. R., Chan, J., & Scott, C. N. (2023). Xanthene-based Nitric Oxide-responsive Nanosensor for Photoacoustic Imaging in the SWIR Window. Angew. Chem.. 135, e202214855. DOI:10.1002/anie.202214855.
Nayanathara, R. M. O., Leng, W., Liyanage, S. D., Wang, X., Wang, L., Wang, J., Tian, Z., Pittman, C. U., Jr., Gwaltney, S. R., & Zhang, X. (2023). A General Metal-Ion-Modification Route for Preparing Hydrophobic Paper and Tableware from Lignocellulose Fibers. Chem. Eng. J.. 459, 141596. DOI:10.1016/j.cej.2023.141596.
Ababtin, S. A., Adibi, S., Mun, S., Dickel, D. E., Gwaltney, S. R., Novotny, M.A., Baskes, M. I., & Horstemeyer, M. (2022). Single-Wall Carbon Nanotube Mechanical Behavior Using the Modified Embedded Atom Method with Bond Order (MEAMBO). Modelling Simul. Mater. Sci. Eng.. 30, 035004. DOI:10.1088/1361-651X/ac4d75.
Bowman, A., Mun, S., Huddleston, B. D., Gwaltney, S. R., Baskes, M. I., & Horstemeyer, M. (2021). A Nanoscale Study of Size Scale, Strain Rate, Temperature, and Stress State Effects on Damage and Fracture of Polyethylene. Mech. Mater.. 161, 104008. DOI:10.1016/j.mechmat.2021.104008.
Rathnamalala, C. S. L., Pino, N. W., Herring, B. S., Hooper, M., Gwaltney, S. R., Chan, J., & Scott, C. N. (2021). Thienylpiperidine Donor NIR Xanthene-based Dye for Photoacoustic Imaging. Org. Lett.. 23, 7640-7644. DOI:10.1021/acs.orglett.1c02862.
Garcia, O. J., Vendier, L., Etienne, M., Gwaltney, S. R., Ressler, A., & Munoz-Hernandez, M. A. (2021). Cyclooctadiene Rh(I) Bis and Tris(pyrazolyl)aluminate Complexes and Their Catalytic Activity on the Polymerization of Phenylacetylene. Inorg. Chem.. 60, 10757-10763. DOI:10.1021/acs.inorgchem.1c01434.
Rajapaksha, I., Chang, H., Xoing, Y., Marder, S., Gwaltney, S. R., & Scott, C. (2020). A New Design Strategy towards NIR I Xanthene-based Dyes. J. Org. Chem.. 85, 12108-12116. DOI:10.1021/acs.joc.0c01242.
Pruett, S. B., Lewis, E., Gwaltney, S. R., & Nanduri, B. (2020). Direct Effects of Ethanol at Relevant Concentrations on Conformation and Ligand Binding of Toll-like Receptor 3 (TLR3). J. Immunol.. 204, 226.31. DOI:10.4049/jimmunol.204.Supp.226.31.
Bowman, A., Mun, S., Nouranian, S., Huddleston, B. D., Gwaltney, S. R., Baskes, M. I., & Horstemeyer, M. (2019). Free Volume and Internal Structural Evolution during Creep in Model Amorphous Polyethylene by Molecular Dynamics Simulations. Polymer. Elsevier. 170, 85-100. DOI:10.1016/j.polymer.2019.02.060. [Abstract] [Document Site]
Jinasena, D., Bowleg, J., Simmons, R., Zhang, Y., Gwaltney, S. R., & Fitzkee, N. C. (2019). Using Histone H1 Derived Peptides to Investigate Binding Affinity and Inter-Domain Dynamics in Human Pin1. Biophys. J.. 116(3), 463a. DOI:10.1016/j.bpj.2018.11.2500.
Dickel, D. E., Gwaltney, S. R., Mun, S., Baskes, M. I., & Horstemeyer, M. (2018). Dispersion-Corrected Modified Embedded-Atom Method Bond Order Interatomic Potential for Sulfur. Journal of Physical Chemistry A. 122(49), 9572–9578. DOI:10.1021/acs.jpca.8b07410.
Chen, S., Sun, S., Li, C., Pittman, C., Lacy, T., Hu, S., & Gwaltney, S. R. (2018). Molecular Dynamics Simulations of the Aggregation Behavior of Overlapped Graphene Sheets in Linear Aliphatic Hydrocarbons. Molecular Simulation. 44(12), 947-953. DOI:10.1080/08927022.2018.1465569.
Fortenberry, R. C., & Gwaltney, S. R. (2018). NeON+: An Atom and a Molecule. ACS Earth and Space Chemistry. 2(5), 491-495. DOI:10.1021/acsearthspacechem.8b00019.
Murphy, M. A., Mun, S., Horstemeyer, M., Baskes, M. I., Bakhtiarydavijani, A., LaPlaca, M. C., Gwaltney, S. R., Williams, L. N., & Prabhu, R. (2018). Molecular Dynamics Simulations Showing 1-Palmitoyl-2-Oleoyl-Phosphatidylcholine (POPC) Membrane Mechanoporation Damage under Different Strain Paths. Journal of Biomolecular Structure & Dynamics. 1-14. DOI:10.1080/07391102.2018.1453376. [Abstract] [Document]
Tschopp, M. A., Rinderspacher, B. C., Nouranian, S., Baskes, M. I., Gwaltney, S. R., & Horstemeyer, M. (2018). Quantifying Parameter Sensitivity and Uncertainty for Interatomic Potential Design: Application to Saturated Hydrocarbons. ASCE-ASME Journal of Risk and Uncertainty in Engineering Systems, Part B: Mechanical Engineering. 4(1), 011004 (17 page. [Document]
Chen, S., Sun, S., Li, C., Pittman, C., Lacy, T., Hu, S., & Gwaltney, S. R. (2017). Molecular Dynamics Simulations of the Graphene Sheet Aggregation in Dodecane. Journal of Nanoparticle Research. 19, 195. DOI:10.1007/s11051-017-3893-8.
Chen, S., Lv, Q., Wang, Z., Li, C., Pittman, C., Gwaltney, S. R., Sun, S., & Hu, S. (2017). Effect of Graphene Dispersion on the Equilibrium Structure and Deformation of Graphene/Eicosane Composites as Surrogates for Graphene/Polyethylene Composites: A Molecular Dynamics Simulation. Journal of Materials Science. 52(10), 5672–5685. DOI:10.1007/s10853-017-0802-6.
Mun, S., Bowman, A., Nouranian, S., Gwaltney, S. R., Baskes, M. I., & Horstemeyer, M. (2017). Interatomic Potential for Hydrocarbons on the Basis of the Modified Embedded-Atom Method with Bond Order (MEAM-BO). The Journal of Physical Chemistry A. ACS Publications. 121(7), 1502–1524. DOI:10.1021/acs.jpca.6b11343. [Document]
Chen, S., Sun, S., Li, C., Pittman, C., Lacy, T., Hu, S., & Gwaltney, S. R. (2016). Behavior of Protruding Lateral Plane Graphene Sheets in Liquid Dodecane: Molecular Dynamics Simulations. Journal of Nanoparticle Research. 18(11), 317. DOI:10.1007/s11051-016-3645-1.
Murphy, M. A., Horstemeyer, M., Gwaltney, S. R., Stone, T.W., LaPlaca, M., Liao, J., Williams, L. N., & Prabhu, R. (2016). Nanomechanics of Phospholipid Bilayer Failure under Strip Biaxial Stretching Using Molecular Dynamics. Modelling and Simulation in Materials Science and Engineering. 24(5), 055008. DOI:10.1088/0965-0393/24/5/055008.
Rehman, H. U., & Gwaltney, S. R. (2016). The Role of Mutations at the Side Door on the Thermal Stability and Structural Flexibility of the PnbCE Enzyme. Zeitschrift für Physikalische Chemie. 230(5-7), 837–849. DOI:10.1515/zpch-2015-0708.
Nouranian, S., Gwaltney, S. R., Baskes, M. I., Tschopp, M. A., & Horstemeyer, M. (2015). Simulations of Tensile Bond Rupture in Single Alkane Molecules Using Reactive Interatomic Potentials. Chemical Physics Letters. 635, 278-284.
Chen, S. H., Sun, S. Q., Gwaltney, S. R., Li, C. L., Wang, X. M., & Hu, S. Q. (2015). Molecular Dynamics Simulations of the Interaction between Carbon Nanofiber and Epoxy Resin Monomers. Acta Polymerica Sinica. 2015(10), 1158-1164. DOI:10.11777/j.issn1000-3304.2015.15053.
Shao, Y., Gan, Z., Epifanovsky, E., Gilbert, A. T. B., Wormit, M., Kussmann, J., Lange, A. W., Behn, A., Deng, J., Feng, X., Ghosh, D., Goldey, M., Horn, P. R., Jacobson, L. D., Kaliman, I., Khaliullin, R. Z., Kuś, T., Landau, A., Liu, J., Proynov, E. I., Rhee, Y. M., Richard, R. M., Rohrdanz, M. A., Steele, R. P., Sundstrom, E. J., Woodcock, H. L., III., Zimmerman, P. M., Zuev, D., Albrecht, B., Alguire, E., Austin, B., Beran, G. J. O., Bernard, Y. A., Berquist, E., Brandhorst, K., Bravaya, K. B., Brown, S. T., Casanova, D., Chan, C. M., Chen, Y., Chien, S. H., Closser, K. D., Crittenden, D. L., Diedenhofen, M., Distasio, R. A., Jr., Do, H., Dutoi, A. D., Edgar, R. G., Fatehi, S., Fusti-Molnar, L., Ghysels, A., Golubeva-Zadorozhnaya, A., Gomes, J., Hanson-Heine, M. W. D., Harbach, P. H. P., Hauser, A. W., Hohenstein, E. G., Holden, Z. C., Jagau, T. C., Ji, H., Kaduk, B., Khistyaev, K., Kim, J., Kim, J., King, R. A., Klunzinger, P., Kosenkov, D., Kowalczyk, T., Krauter, C. M., Lao, K. U., Laurent, A., Lawler, K. V., Levchenko, S. V., Lin, C. Y., Liu, F., Livshits, E., Lochan, R. C., Luenser, A., Manohar, P., Manzer, S. F., Mao, S. P., Mardirossian, N., Marenich, A. V., Maurer, S. A., Mayhall, N. J., Oana, C. M., Olivares-Amaya, R., O’Neill, D. P., Parkhill, J. A., Perrine, T. M., Peverati, R., Prociuk, A., Rehn, D. R., Rosta, E., Sharada, S. M., Sharma, S., Small, D. W., Sodt, A., Stein, T., Stück, D., Su, Y. C., Thom, A. J. W., Tsuchimochi, T., Vanovschi, V., Vogt, L., Vydrov, O., Watson, M. A., Wenzel, J., White, A., Williams, C. F., Yeganeh, S., Yost, S. R., You, Z. Q., Zhang, I. Y., Zhang, X., Zhao, Y., Brooks, B. R., Chan, G. K. L., Chipman, D. M., Cramer, C. J., Goddard, W. A., III., Gordon, M. S., Hehre, W. J., Klamt, A., Schaefer, H. F., III., Schmidt, M. W., Sherrill, C. D., Truhlar, D. G., Warshel, A., Xu, X., Aspuru-Guzik, A., Baer, R., Bell, A. T., Besley, N. A., Chai, J. D., Dreuw, A., Dunietz, B. D., Furlani, T. R., Gwaltney, S. R., Hsu, C. P., Jung, Y., Kong, J., Lambrecht, D. S., Liang, W. Z., Ochsenfeld, C., Rassolov, V. A., Slipchenko, L. V., Subotnik, J. E., Voorhis, T. V., Herbert, J. M., Krylov, A. I., Gill, P. M. W., & Head-Gordon, M. (2015). Advances in Molecular Quantum Chemistry Contained in the Q-Chem 4 Program Package. Molecular Physics. 113(2), 184-215. DOI:10.1080/00268976.2014.952696.
Chambers, J. E., Chambers, H. W., Meek, E. C., Funck, K. E., Bhavaraju, M., Gwaltney, S. R., & Pringle, R. B. (2015). Novel Nucleophiles Enhance the Human Serum Paraoxonase 1 (PON1)-mediated Detoxication of Organophosphates. Toxicological Sciences. 143(1), 46-53. DOI:10.1093/toxsci/kfu205.
Nouranian, S., Tschopp, M. A., Gwaltney, S. R., Baskes, M. I., & Horstemeyer, M. (2014). An Interatomic Potential for Saturated Hydrocarbons Based on the Modified Embedded-atom Method. Physical Chemistry Chemical Physics. 16(13), 6233-6249. DOI:10.1039/c4cp00027g. [Abstract] [Document Site]
Hossain, D., Pittman, C. U., Jr., & Gwaltney, S. R. (2014). Structures and Stabilities of the Metal Doped Gold Nano-Clusters: M@Au10 (M = W, Mo, Ru, Co). Journal of Inorganic and Organometallic Polymers and Materials. 24(1), 241-249. DOI:10.1007/s10904-013-9995-6.
Bandara, N., Ratnaweera, C. N., Gwaltney, S. R., & Henry, W. P. (2013). Isolation and Structure of the Anti,anti Isomer and a DFT Study of It and the Syn,anti Isomer of Bis[tricarbonylchromium]dibenzo[a,e]-cyclooctatetraene. Evidence for an Attractive Electrostatic Interaction between Carbonyl Oxygen Atoms and Cr(CO)3-coordin. Journal of Organometallic Chemistry. 745-746, 86-92. DOI:10.1016/j.jorganchem.2013.06.029.
Jang, C., Lacy, T., Gwaltney, S. R., Toghiani, H., & Pittman, C. (2013). Interfacial Shear Strength of Cured Vinyl Ester Resin-Graphene Sheets from Molecular Dynamics Simulations. Polymer. 54, 3282-3289.
Bhavaraju, M., & Gwaltney, S. R. (2013). A Comparison of Substituent Effects on Aromatic Compounds. International Journal of Quantum Chemistry. 113(8), 1171-1179. DOI:10.1002/qua.24231.
Pechan, T., & Gwaltney, S. R. (2012). Calculations of Relative Intensities of Fragment Ions in the MSMS Spectra of Doubly Charged Penta-peptide. BMC Bioinformatics. 13(Suppl 15), S13. DOI:10.1186/1471-2105-13-S15-S13.
Yu, X., Sigler, S. C., Hossain, D., Werdl, M., Gwaltney, S. R., Potter, P. M., & Wadkins, R. M. (2012). Molecular Dynamics Regulate Catalytic Activity in a Bacterial Carboxylesterase. Journal of Molecular Modeling. 18(6), 2869-2883. DOI:10.1007/s00894-011-1308-9.
Jang, C., Lacy, T., Gwaltney, S. R., Toghiani, H., & Pittman, C. (2012). Relative Reactivity Volume Criterion for Crosslinking: Application to Vinyl Ester Resin Molecular Dynamics Simulations. Macromolecules. 45(11), 4876-4885. DOI:10.1021/ma202754d. [Abstract] [Document] [Document Site]
Jang, C., Nouranian, S., Lacy, T., Gwaltney, S. R., Toghiani, H., & Pittman, C. (2012). Molecular Dynamics Simulations of Oxidized Vapor-grown Carbon Nanofiber Surface Interactions with Vinyl Ester Resin Monomers. Carbon. 50(3), 748-760. DOI:10.1016/j.carbon.2011.09.013. [Abstract] [Document] [Document Site]
Nouranian, S., Jang, C., Lacy, T., Gwaltney, S. R., Toghiani, H., & Pittman, C. (2011). Molecular Dynamics Simulations of Vinyl Ester Resin Monomer Interactions with a Pristine Vapor-Grown Carbon Nanofiber and Their Implications for Composite Interphase Formation. Carbon. 49(10), 3219-3232. DOI:10.1016/j.carbon.2011.03.047. [Abstract] [Document Site]
Liyanapatirana, C., Gwaltney, S. R., & Xia, K. (2010). Transformation of Triclosan by Fe(III)-Saturated Montmorillonite. Environmental Science & Technology. 44, 668-674. [Abstract]
Yancey, J. A., Novotny, M.A., & Gwaltney, S. R. (2009). Small Pure Carbon Molecules with Small World Networks Using Density Functional Theory Simulations. Int. J. Modern Physics C. World Scientific. 20(9), 1345-1356. [Document Site]
Hossain, D., Gwaltney, S. R., Pittman, C., & Saebo, S. (2009). Insertion of Transition Metal Atoms and Ions into the Nanoscale Dodecahedral Silsesquioxane (T12-POSS) Cage: Structures, Stabilities and Electronic Properties. Chemical Physics Letters. 467, 348-353. [Abstract]
Streit, T. M., Borazjani, A., Lentz, S. E., Wierdl, M., Potter, P. M., Gwaltney, S. R., & Ross, M. K. (2008). Evaluation of the 'Side-door' in Carboxylesterase-mediated Catalysis and Inhibition. Biol. Chem.. 389, 149-162.
Hossain, D., Pittman, C., & Gwaltney, S. R. (2008). Structures and Stabilities of Copper Encapsulated Within Silicon Nano-clusters: Cu@Sin (N = 9-15). Chemical Physics Letters. 451, 93. [Abstract]
Binbuga, N., Hasty, J. K., Gwaltney, S. R., Henry, W. P., & Shultz, T. P. (2007). Determination of the Stability Constants for the Binding of Sulfonated Morin with Fe2+. Inorganica Chimica Acta. 360, 2339-2344.
Adhikari, S., Fernando, S., Gwaltney, S. R., To, F., Bricka, R., Steele, P., & Haryanto, A. (2007). A Thermodynamic Analysis of Hydrogen Production By Steam Reforming of Glycerol. International Journal of Hydrogen Energy. 32, 2875-2880. [Abstract]
Shao, Y., Fulsti-Molnar, L., Jung, Y., Kussmann, J., Ochsenfeld, C., Brown, S. T., Gilbert, A. T. B., Slipchenko, L. V., Levchenko, S. V., O'Neill, D. P., Distasio, R. A., Jr., Lochan, R. C., Wang, T., Beran, G. J. O., Besley, N. A., Herbert, J. M., Lin, C. Y., VanVoorhis, T., Chien, S. H., Sodt, A., Steele, R. P., Rassolov, V. A., Maslen, P. E., Korambath, P. P., Adamson, R. D., Austin, B., Baker, J., Byrd, E. F. C., Daschel, H., Doerksen, R. J., Dreuw, A., Dunietz, B. D., Dutoi, A. D., Furlani, T. R., Gwaltney, S. R., Heyden, A., Hirata, S., Hsu, C. P., Kedziora, G., Khalliulin, R. Z., Klunzinger, P., Lee, A. M., Lee, M. S., Liang, W., Lotan, I., Nair, N., Peters, B., Proynov, E. I., Pieniazek, P. A., Rhee, Y. M., Ritchie, J., Rosta, E., Sherrill, C. D., Simmonett, A. C., Subotnik, J. E., Woodcock, H. L., III., Zhang, W., Bell, A. T., Chakraborty, A. K., Chipman, D. M., Keil, F. J., Warshel, A., Hehre, W. J., Schaefer, H. F., III., Kong, J., Krylov, A. I., Gill, P. M. W., & Head-Gordon, M. (2006). Advances in Methods and Algorithms in a Modern Quantum Chemistry Program Package. Physical Chemistry Chemical Physics. 8, 3172-3191. [Abstract]
Beran, G. J., Head-Gordon, M., & Gwaltney, S. R. (2006). Second Order Correction to Perfect Pairing: An Inexpensive Electronic Structure Method for the Treatment of Strong Electron-electron Correlations. Journal of Chemical Physics. 124, 114107. [Abstract]
Thanthiriwatte, K. S., & Gwaltney, S. R. (2006). Excitation Spectra of Dibenzoborole Containing Pi-Electron Systems: Controlling the Electronic Spectra by Changing the Ppi - Pi* Conjugation. Journal of Physical Chemistry A. 110, 2434-2439. [Abstract]
Beran, J. G. O., Gwaltney, S. R., & Head-Gordon, M. (2003). Approaching Closed-shell Accuracy for Radicals Using Coupled Cluster Theory with Perturbative Triple Substitutions. Physical Chemistry Chemical Physics. 5, 2488-2493. [Abstract]
Gwaltney, S. R., Rosokha, S. V., Head-Gordon, M., & Kochi, J. K. (2003). Charge-Transfer Mechanism for Electrophilic Aromatic Nitration and Nitrosation via the Convergence of (Ab Initio) Molecular-Orbital and Marcus-Hush Theories with Experiments. Journal of the Americal Chemical Society. 125, 3273-3283. [Abstract]
Beran, G. J. O., Gwaltney, S. R., & Head-Gordon, M. (2002). Can Coupled Cluster Singles and Doubles Be Approximated by a Valence Active Space Model? Journal of Chemical Physics. 117, 3040-3048. [Abstract]
Gwaltney, S. R., Byrd, E. F. C., VanVoorhis, T., & Head-Gordon, M. (2002). A Perturbative Correction to the Quadratic Coupled-cluster Doubles Method for Higher Excitations. Chemical Physics Letters. 353, 359-367. [Abstract]
Gwaltney, S. R., & Head-Gordon, M. (2001). Calculating the Equilibrium Structure of the BNB Molecule: Real Vs. Artifactual Symmetry Breaking. Physical Chemistry Chemical Physics. 3, 4495-4500. [Abstract]
Gwaltney, S. R., & Head-Gordon, M. (2001). A Second-order Perturbative Correction to the Coupled-cluster Singles and Doubles Method: CCSD(2). Journal of Chemical Physics. 115, 2014-2021. [Abstract]
Kong, J., White, C. A., Krylov, A. I., Sherrill, D., Adamson, R. D., Furlani, T. R., Lee, M. S., Lee, A. M., Gwaltney, S. R., Adams, T. R., Ochsenfeld, C., Gilbert, A. T. B., Kedziora, G. S., Rassolov, V. A., Maurice, D. R., Nair, N., Shao, Y., Besley, N. A., Maslen, P. E., Dombroski, J. P., Daschel, H., Zhang, W., Korambath, P. P., Baker, J., Byrd, E. F. C., VanVoorhis, T., Oumi, M., Hirata, S., Hsu, C. P., Ishikawa, N., Florian, J., Warshel, A., Johnson, B. G., Gill, P. M. W., Head-Gordon, M., & Pople, J. A. (2000). Q-Chem 2.0: a High-performance Ab Initio Electronic Structure Program Package. Journal of Computational Chemistry. 21, 1532-1548. [Abstract]
Gwaltney, S. R., Sherrill, C. D., Head-Gordon, M., & Krylov, A. I. (2000). Second Order Perturbation Corrections to Singles and Doubles Coupled-cluster Methods: General Theory and Application to the Valence Optimized Doubles Model. Journal of Chemical Physics. 113, 3548-3560. [Abstract]
Gwaltney, S. R., & Head-Gordon, M. (2000). A Second-order Correction to Singles and Doubles Coupled-cluster Methods Based on a Perturbative Expansion of a Similarity-transformed Hamiltonian. Chemical Physics Letters. 323, 21-28. [Abstract]
Gwaltney, S. R., Bartlett, R. J., & Nooijen, M. (1999). Gradients for the Similarity Transformed Equation-of-motion Coupled-cluster Method. Journal of Chemical Physics. 111, 58-64. [Abstract]
Gwaltney, S. R., & Bartlett, R. J. (1999). Gradients for the Partitioned Equation-of-motion Coupled-cluster Method. Journal of Chemical Physics. 110, 62-71. [Abstract]
DelBene, J. E., Gwaltney, S. R., & Bartlett, R. J. (1998). Base Properties of H2CO in the Excited 1N->pi* State. Journal of Physical Chemistry A. 102, 5124-5127. [Abstract]
Gwaltney, S. R., & Bartlett, R. J. (1998). Coupled-cluster Calculations of the Electronic Excitation Spectrum of Free Base Porphin in a Polarized Basis. Journal of Chemical Physics. 108, 6790-6798. [Abstract]
Sadeghi, R. R., Gwaltney, S. R., Krause, J. L., Skodje, R. T., & Weber, P. M. (1997). Structure and Dynamics of the S3 State of CS2. Journal of Chemical Physics. 107, 6570-6576. [Abstract]
Watts, J. D., Gwaltney, S. R., & Bartlett, R. J. (1996). Coupled-cluster Calculations of the Excitation Energies of Ethylene, Butadiene, and Cyclopentadiene. Journal of Chemical Physics. 105, 6979-6988. [Abstract]
Gwaltney, S. R., Nooijen, M., & Bartlett, R. J. (1996). Simplified Methods for Equation-of-motion Coupled-cluster Excited State Calculations. Chemical Physics Letters. 248, 189-198. [Abstract]
Gwaltney, S. R., & Bartlett, R. J. (1995). An Application of the Equation-of-motion Coupled Cluster Method to the Excited States of Formaldehyde, Acetaldehyde, and Acetone. Chemical Physics Letters. 241, 26-32. [Abstract]
Song, X., Davidson, E. R., Gwaltney, S. R., & Reilly, J. P. (1994). High-resolution Zero Kinetic Energy Photoelectron Spectra of Para-n-propylanaline. Journal of Chemical Physics. 100, 5411-5421. [Abstract]
Gwaltney, S. R., & Bartlett, R. J. (1993). Comment On: The Relation Between Intensity and Dipole Moment for Bending Modes in Linear Molecules. Journal of Chemical Physics. 99, 3151-3152. [Abstract]
Chakravorty, S. J., Gwaltney, S. R., Davidson, E. R., Parpia, F. A., & FroeseFischer, C. (1993). Ground-state Correlation Energies for Atomic Ions with 3 to 18 Electrons. Physical Review A. 47, 3649-3670. [Abstract]
Peer-Reviewed Conference Abstracts
Murphy, M. A., Horstemeyer, M., Gwaltney, S. R., Liao, J., Williams, L. N., & Prabhu, R. (2014). POPC Phospholipid Bilayer Failure Under Strip Biaxial Stretching Using Molecular Dynamics. Biomedical Engineering Society Annual Conference. San Antonio, TX.
Nouranian, S., Baskes, M. I., Tschopp, M. A., Gwaltney, S. R., & Horstemeyer, M. (2014). A Parameterized Interatomic Potential for Saturated Hydrocarbons Using the Modified Embedded-Atom Method. Conference abstract, TMS 2014 Annual Meeting and Exhibition, February 16-20. San Diego, CA. [Abstract] [Document Site]
Nouranian, S., Baskes, M. I., Tschopp, M. A., Gwaltney, S. R., & Horstemeyer, M. (2013). A Reactive Interatomic Potential for the Molecular Dynamics Simulations of Saturated Hydrocarbons Using the Modified Embedded-Atom Method. Conference Abstract, The 2013 Annual Meeting of the American Institute of Chemical Engineers (AIChE), November 2-8. San Francisco, CA. [Abstract] [Document Site]
Nouranian, S., Gwaltney, S. R., Tschopp, M. A., Baskes, M. I., & Horstemeyer, M. (2013). Simulations of Bond Rupture in Normal Alkanes Under Tensile Molecular Deformation Using Reactive Potentials. Conference Abstract, The 2013 Annual Meeting of the American Institute of Chemical Engineers (AIChE), November 2-8. San Francisco, CA. [Abstract] [Document Site]
Jang, C., Lacy, T., Gwaltney, S. R., Toghiani, H., & Pittman, C. (2012). Vinyl Ester Resin Crosslinking Using Molecular Dynamics Simulations. 2012 AIChE Annual Meeting. Pittsburgh,PA. [Document Site]
Jang, C., Lacy, T., Gwaltney, S. R., Toghiani, H., & Pittman, C. (2011). Moelcular Dynamcis Simulation of Vinyl Ester Resin Crosslinking. AIAA/ASME/ASCE/ASC Structures, Structural Dynamics, and Materials Conference. Honolulu, Hawaii (Accepted). [Document]
Jang, C., Nouranian, S., Lacy, T., Gwaltney, S. R., Toghiani, H., & Pittman, C. (2011). Molecular Dynamics Simulations of an Oxidized Vapor-Grown Carbon Nanofiber and Vinyl Ester Resin Interactions Leading to a Possible Interphase Formation in the Cured Nanocomposite. Conference abstract, The 2011 Annual Meeting of the American Institute of Chemical Engineers (AIChE), October, 16-21. Minneapolis, MN. [Abstract] [Document Site]
Nouranian, S., Jang, C., Toghiani, H., Pittman, C., Lacy, T., & Gwaltney, S. R. (2010). Investigation of Vinyl Ester Resin/Vapor-grown Carbon Nanofiber Surface Interactions using Molecular Dynamics Simulations. Conference abstract, The 2010 Annual Meeting of the American Institute of Chemical Engineers (AIChE), November 7-12. Salt Lake City, UT. [Abstract] [Document Site]
Peer-Reviewed Conference Papers
Jang, C., Lacy, T., Gwaltney, S. R., Toghiani, H., & Pittman, C. (2012). Molecular Dynamics Simulation of Vinyl Ester Resin Crosslinking. 53rd AIAA/ASME/ASCE/AHS/ASC Structures, Structural Dyanmics, and Materials Conference. Honolulu, HI. [Abstract] [Document] [Document Site]
Peer-Reviewed Conference Posters
Pechan, T., & Gwaltney, S. R. (2014). Fundamental Predictions of Ion Intensities in Tandem Mass Spectra of Three Pentapeptides. American Society for Mass Spectrometry Annual Meeting. Baltimore, MD.
Non-Refereed Conference Abstracts
Nouranian, S., Tschopp, M. A., Gwaltney, S. R., Baskes, M. I., & Horstemeyer, M. (2012). An Interatomic Potential for Saturated Hydrocarbons Based on the Modified Embedded-atom Method. Third Biennial Symposium of Predictive Science & Technology in Mechanics & Materials. Center for Advanced Vehicular Systems, Mississippi State University, MS. [Abstract]
Non-Refereed Conference Papers
Jang, C., Lacy, T., Gwaltney, S. R., Toghiani, H., & Pittman, C. (2012). Interfacial Shear Strength of a Cured Vinyl Ester Resin At Graphene Sheets From Molecular Dynamics Simulations. Proceedings of the American Society for Composites 27th Annual Technical Conference. Arlington, TX.
Jang, C., Lacy, T., Gwaltney, S. R., Toghiani, H., & Pittman, C. (2012). Molecular Dynamics Simulation of Vinyl Ester Resin Crosslinking. Proceedings of the 53rd AIAA/ ASME/ ASCE/ AHS/ ASC Structures, Structural Dynamics, and Materials Conference. Honolulu, HI.
Technical Report
Lacy, T., Nouranian, S., Toghiani, H., Pittman, C., Gwaltney, S. R., Yu, J., Jang, C., & Sullivan, R. W. (2012). DOE SRCLID Final Annual Report for Phase IV, Task 3.2. Mississippi State University, MS: Center for Advanced Vehicular Systems.
Web Publications
Nouranian, S., Gwaltney, S. R., Baskes, M. I., Tschopp, M. A., & Horstemeyer, M. (2016). On Stress-Strain Responses and Young's Moduli of Single Alkane Molecules, A Molecular Mechanics Study Using the Modified Embedded-Atom Method. Arxiv ID: 1605.01896.
Nouranian, S., Tschopp, M. A., Gwaltney, S. R., Baskes, M. I., & Horstemeyer, M. (2014). An Interatomic Potential For Saturated Hydrocarbons Based on the Modified Embedded-Atom Method. arXiv Preprint:1305.2759v7 [physics.chem-ph] (Physical Chemistry Chemical Physics). [Abstract] [Document Site]
Thesis and Dissertation
Gwaltney, S. R. (1997). Coupled-Cluster Based Methods for Excited State Energies and Gradients. Gainesville, FL: University of Florida. [Document]
Dickel, D. E., Mun, S., Baskes, M. I., Gwaltney, S. R., Prabhu, R., & Horstemeyer, M. (2022). Density Functional Theory and Bridging to Classical Interatomic Force Fields. In R. K. Prabhu and M. F. Horstemeyer (Eds.), in Multiscale Biomechanical Modeling of the Brain. Academic Press. 39-52. DOI:10.1016/B978-0-12-818144-7.00007-4.
Rehman, H. U., & Gwaltney, S. R. (2014). Structure and Energetics of Polyhedral Oligomeric Silsesquioxane (T8 ,T10, T12-POSS) Cages with Atomic and Ionic Lithium Species. Practical Aspects of Computational Chemistry III. Springer. 151-165. DOI:10.1007/978-1-4899-7445-7_5.
Lacy, T., Gwaltney, S. R., Pittman, C., Toghiani, H., Jang, C., Nouranian, S., & Yu, J. (2011). Some Key Issues in Multi-Scale Modeling of Thermoset Nanocomposites/Composites. In S. M. Arnold, T. Wong (Eds.), Tools, Models, Databases, and Simulation Tools Developed and Needed to Realize the Vision of Integrated Computational Materials Engineering. Materials Park, OH: ASM International. [Abstract] [Document Site]
Gwaltney, S. R., Beran, G. J. O., & Head-Gordon, M. (2003). Partitioning Techniques in Coupled-Cluster Theory. In E. J. Brändas and E. S. Kryachko (Eds.), Fundamental World of Quantum Chemistry: A Tribute to the Memory of Per-Olav Löwdin. Dordrecht: Kluwer Academic Publishers. 1, 433-457.
Head-Gordon, M., VanVoorhis, T., Gwaltney, S. R., & Byrd, E. F. C. (2002). Coupled Cluster Methods for Bond-Breaking. In M. R. Hoffmann and K. G. Dyall (Eds.), Low-Lying Potential Energy Surfaces, ACS Symposium Series. Washington DC: American Chemical Society. 828, 93-108.
Head-Gordon, M., Lee, M., Maslen, P., VanVoorhis, T., & Gwaltney, S. R. (2000). Tensors in Electronic Structure Theory: Basic Concepts and Applications to Electron Correlation Models. In J. Grotendorst (Ed.), Modern Methods and Algorithms of Quantum Chemistry Proceedings, Second Edition, NIC Series. Jülich: John von Neumann Institute for Computing. 3, 593-638.
Peer-Reviewed Journals
Bowleg, J. L., Mikek, C. G., & Gwaltney, S. R. (2024). Computed Interactions of Berenil with Restricted Foldamers of C-MYC DNA G-quadruplexes. J. Biomol. Struct. Dyn.. 42(4), 2162-2169. DOI:10.1080/07391102.2023.2217913.
Rathnamalala, C. S. L., Hernandez, S., Lucero, M. Y., Swartchick, C. B., Shaik, A. K., Hammer, N. I., East, A. K., Gwaltney, S. R., Chan, J., & Scott, C. N. (2023). Xanthene-based Nitric Oxide-responsive Nanosensor for Photoacoustic Imaging in the SWIR Window. Angew. Chem.. 135, e202214855. DOI:10.1002/anie.202214855.
Nayanathara, R. M. O., Leng, W., Liyanage, S. D., Wang, X., Wang, L., Wang, J., Tian, Z., Pittman, C. U., Jr., Gwaltney, S. R., & Zhang, X. (2023). A General Metal-Ion-Modification Route for Preparing Hydrophobic Paper and Tableware from Lignocellulose Fibers. Chem. Eng. J.. 459, 141596. DOI:10.1016/j.cej.2023.141596.
Ababtin, S. A., Adibi, S., Mun, S., Dickel, D. E., Gwaltney, S. R., Novotny, M.A., Baskes, M. I., & Horstemeyer, M. (2022). Single-Wall Carbon Nanotube Mechanical Behavior Using the Modified Embedded Atom Method with Bond Order (MEAMBO). Modelling Simul. Mater. Sci. Eng.. 30, 035004. DOI:10.1088/1361-651X/ac4d75.
Bowman, A., Mun, S., Huddleston, B. D., Gwaltney, S. R., Baskes, M. I., & Horstemeyer, M. (2021). A Nanoscale Study of Size Scale, Strain Rate, Temperature, and Stress State Effects on Damage and Fracture of Polyethylene. Mech. Mater.. 161, 104008. DOI:10.1016/j.mechmat.2021.104008.
Rathnamalala, C. S. L., Pino, N. W., Herring, B. S., Hooper, M., Gwaltney, S. R., Chan, J., & Scott, C. N. (2021). Thienylpiperidine Donor NIR Xanthene-based Dye for Photoacoustic Imaging. Org. Lett.. 23, 7640-7644. DOI:10.1021/acs.orglett.1c02862.
Garcia, O. J., Vendier, L., Etienne, M., Gwaltney, S. R., Ressler, A., & Munoz-Hernandez, M. A. (2021). Cyclooctadiene Rh(I) Bis and Tris(pyrazolyl)aluminate Complexes and Their Catalytic Activity on the Polymerization of Phenylacetylene. Inorg. Chem.. 60, 10757-10763. DOI:10.1021/acs.inorgchem.1c01434.
Rajapaksha, I., Chang, H., Xoing, Y., Marder, S., Gwaltney, S. R., & Scott, C. (2020). A New Design Strategy towards NIR I Xanthene-based Dyes. J. Org. Chem.. 85, 12108-12116. DOI:10.1021/acs.joc.0c01242.
Pruett, S. B., Lewis, E., Gwaltney, S. R., & Nanduri, B. (2020). Direct Effects of Ethanol at Relevant Concentrations on Conformation and Ligand Binding of Toll-like Receptor 3 (TLR3). J. Immunol.. 204, 226.31. DOI:10.4049/jimmunol.204.Supp.226.31.
Bowman, A., Mun, S., Nouranian, S., Huddleston, B. D., Gwaltney, S. R., Baskes, M. I., & Horstemeyer, M. (2019). Free Volume and Internal Structural Evolution during Creep in Model Amorphous Polyethylene by Molecular Dynamics Simulations. Polymer. Elsevier. 170, 85-100. DOI:10.1016/j.polymer.2019.02.060. [Abstract] [Document Site]
Jinasena, D., Bowleg, J., Simmons, R., Zhang, Y., Gwaltney, S. R., & Fitzkee, N. C. (2019). Using Histone H1 Derived Peptides to Investigate Binding Affinity and Inter-Domain Dynamics in Human Pin1. Biophys. J.. 116(3), 463a. DOI:10.1016/j.bpj.2018.11.2500.
Dickel, D. E., Gwaltney, S. R., Mun, S., Baskes, M. I., & Horstemeyer, M. (2018). Dispersion-Corrected Modified Embedded-Atom Method Bond Order Interatomic Potential for Sulfur. Journal of Physical Chemistry A. 122(49), 9572–9578. DOI:10.1021/acs.jpca.8b07410.
Chen, S., Sun, S., Li, C., Pittman, C., Lacy, T., Hu, S., & Gwaltney, S. R. (2018). Molecular Dynamics Simulations of the Aggregation Behavior of Overlapped Graphene Sheets in Linear Aliphatic Hydrocarbons. Molecular Simulation. 44(12), 947-953. DOI:10.1080/08927022.2018.1465569.
Fortenberry, R. C., & Gwaltney, S. R. (2018). NeON+: An Atom and a Molecule. ACS Earth and Space Chemistry. 2(5), 491-495. DOI:10.1021/acsearthspacechem.8b00019.
Murphy, M. A., Mun, S., Horstemeyer, M., Baskes, M. I., Bakhtiarydavijani, A., LaPlaca, M. C., Gwaltney, S. R., Williams, L. N., & Prabhu, R. (2018). Molecular Dynamics Simulations Showing 1-Palmitoyl-2-Oleoyl-Phosphatidylcholine (POPC) Membrane Mechanoporation Damage under Different Strain Paths. Journal of Biomolecular Structure & Dynamics. 1-14. DOI:10.1080/07391102.2018.1453376. [Abstract] [Document]
Tschopp, M. A., Rinderspacher, B. C., Nouranian, S., Baskes, M. I., Gwaltney, S. R., & Horstemeyer, M. (2018). Quantifying Parameter Sensitivity and Uncertainty for Interatomic Potential Design: Application to Saturated Hydrocarbons. ASCE-ASME Journal of Risk and Uncertainty in Engineering Systems, Part B: Mechanical Engineering. 4(1), 011004 (17 page. [Document]
Chen, S., Sun, S., Li, C., Pittman, C., Lacy, T., Hu, S., & Gwaltney, S. R. (2017). Molecular Dynamics Simulations of the Graphene Sheet Aggregation in Dodecane. Journal of Nanoparticle Research. 19, 195. DOI:10.1007/s11051-017-3893-8.
Chen, S., Lv, Q., Wang, Z., Li, C., Pittman, C., Gwaltney, S. R., Sun, S., & Hu, S. (2017). Effect of Graphene Dispersion on the Equilibrium Structure and Deformation of Graphene/Eicosane Composites as Surrogates for Graphene/Polyethylene Composites: A Molecular Dynamics Simulation. Journal of Materials Science. 52(10), 5672–5685. DOI:10.1007/s10853-017-0802-6.
Mun, S., Bowman, A., Nouranian, S., Gwaltney, S. R., Baskes, M. I., & Horstemeyer, M. (2017). Interatomic Potential for Hydrocarbons on the Basis of the Modified Embedded-Atom Method with Bond Order (MEAM-BO). The Journal of Physical Chemistry A. ACS Publications. 121(7), 1502–1524. DOI:10.1021/acs.jpca.6b11343. [Document]
Chen, S., Sun, S., Li, C., Pittman, C., Lacy, T., Hu, S., & Gwaltney, S. R. (2016). Behavior of Protruding Lateral Plane Graphene Sheets in Liquid Dodecane: Molecular Dynamics Simulations. Journal of Nanoparticle Research. 18(11), 317. DOI:10.1007/s11051-016-3645-1.
Murphy, M. A., Horstemeyer, M., Gwaltney, S. R., Stone, T.W., LaPlaca, M., Liao, J., Williams, L. N., & Prabhu, R. (2016). Nanomechanics of Phospholipid Bilayer Failure under Strip Biaxial Stretching Using Molecular Dynamics. Modelling and Simulation in Materials Science and Engineering. 24(5), 055008. DOI:10.1088/0965-0393/24/5/055008.
Rehman, H. U., & Gwaltney, S. R. (2016). The Role of Mutations at the Side Door on the Thermal Stability and Structural Flexibility of the PnbCE Enzyme. Zeitschrift für Physikalische Chemie. 230(5-7), 837–849. DOI:10.1515/zpch-2015-0708.
Nouranian, S., Gwaltney, S. R., Baskes, M. I., Tschopp, M. A., & Horstemeyer, M. (2015). Simulations of Tensile Bond Rupture in Single Alkane Molecules Using Reactive Interatomic Potentials. Chemical Physics Letters. 635, 278-284.
Chen, S. H., Sun, S. Q., Gwaltney, S. R., Li, C. L., Wang, X. M., & Hu, S. Q. (2015). Molecular Dynamics Simulations of the Interaction between Carbon Nanofiber and Epoxy Resin Monomers. Acta Polymerica Sinica. 2015(10), 1158-1164. DOI:10.11777/j.issn1000-3304.2015.15053.
Shao, Y., Gan, Z., Epifanovsky, E., Gilbert, A. T. B., Wormit, M., Kussmann, J., Lange, A. W., Behn, A., Deng, J., Feng, X., Ghosh, D., Goldey, M., Horn, P. R., Jacobson, L. D., Kaliman, I., Khaliullin, R. Z., Kuś, T., Landau, A., Liu, J., Proynov, E. I., Rhee, Y. M., Richard, R. M., Rohrdanz, M. A., Steele, R. P., Sundstrom, E. J., Woodcock, H. L., III., Zimmerman, P. M., Zuev, D., Albrecht, B., Alguire, E., Austin, B., Beran, G. J. O., Bernard, Y. A., Berquist, E., Brandhorst, K., Bravaya, K. B., Brown, S. T., Casanova, D., Chan, C. M., Chen, Y., Chien, S. H., Closser, K. D., Crittenden, D. L., Diedenhofen, M., Distasio, R. A., Jr., Do, H., Dutoi, A. D., Edgar, R. G., Fatehi, S., Fusti-Molnar, L., Ghysels, A., Golubeva-Zadorozhnaya, A., Gomes, J., Hanson-Heine, M. W. D., Harbach, P. H. P., Hauser, A. W., Hohenstein, E. G., Holden, Z. C., Jagau, T. C., Ji, H., Kaduk, B., Khistyaev, K., Kim, J., Kim, J., King, R. A., Klunzinger, P., Kosenkov, D., Kowalczyk, T., Krauter, C. M., Lao, K. U., Laurent, A., Lawler, K. V., Levchenko, S. V., Lin, C. Y., Liu, F., Livshits, E., Lochan, R. C., Luenser, A., Manohar, P., Manzer, S. F., Mao, S. P., Mardirossian, N., Marenich, A. V., Maurer, S. A., Mayhall, N. J., Oana, C. M., Olivares-Amaya, R., O’Neill, D. P., Parkhill, J. A., Perrine, T. M., Peverati, R., Prociuk, A., Rehn, D. R., Rosta, E., Sharada, S. M., Sharma, S., Small, D. W., Sodt, A., Stein, T., Stück, D., Su, Y. C., Thom, A. J. W., Tsuchimochi, T., Vanovschi, V., Vogt, L., Vydrov, O., Watson, M. A., Wenzel, J., White, A., Williams, C. F., Yeganeh, S., Yost, S. R., You, Z. Q., Zhang, I. Y., Zhang, X., Zhao, Y., Brooks, B. R., Chan, G. K. L., Chipman, D. M., Cramer, C. J., Goddard, W. A., III., Gordon, M. S., Hehre, W. J., Klamt, A., Schaefer, H. F., III., Schmidt, M. W., Sherrill, C. D., Truhlar, D. G., Warshel, A., Xu, X., Aspuru-Guzik, A., Baer, R., Bell, A. T., Besley, N. A., Chai, J. D., Dreuw, A., Dunietz, B. D., Furlani, T. R., Gwaltney, S. R., Hsu, C. P., Jung, Y., Kong, J., Lambrecht, D. S., Liang, W. Z., Ochsenfeld, C., Rassolov, V. A., Slipchenko, L. V., Subotnik, J. E., Voorhis, T. V., Herbert, J. M., Krylov, A. I., Gill, P. M. W., & Head-Gordon, M. (2015). Advances in Molecular Quantum Chemistry Contained in the Q-Chem 4 Program Package. Molecular Physics. 113(2), 184-215. DOI:10.1080/00268976.2014.952696.
Chambers, J. E., Chambers, H. W., Meek, E. C., Funck, K. E., Bhavaraju, M., Gwaltney, S. R., & Pringle, R. B. (2015). Novel Nucleophiles Enhance the Human Serum Paraoxonase 1 (PON1)-mediated Detoxication of Organophosphates. Toxicological Sciences. 143(1), 46-53. DOI:10.1093/toxsci/kfu205.
Nouranian, S., Tschopp, M. A., Gwaltney, S. R., Baskes, M. I., & Horstemeyer, M. (2014). An Interatomic Potential for Saturated Hydrocarbons Based on the Modified Embedded-atom Method. Physical Chemistry Chemical Physics. 16(13), 6233-6249. DOI:10.1039/c4cp00027g. [Abstract] [Document Site]
Hossain, D., Pittman, C. U., Jr., & Gwaltney, S. R. (2014). Structures and Stabilities of the Metal Doped Gold Nano-Clusters: M@Au10 (M = W, Mo, Ru, Co). Journal of Inorganic and Organometallic Polymers and Materials. 24(1), 241-249. DOI:10.1007/s10904-013-9995-6.
Bandara, N., Ratnaweera, C. N., Gwaltney, S. R., & Henry, W. P. (2013). Isolation and Structure of the Anti,anti Isomer and a DFT Study of It and the Syn,anti Isomer of Bis[tricarbonylchromium]dibenzo[a,e]-cyclooctatetraene. Evidence for an Attractive Electrostatic Interaction between Carbonyl Oxygen Atoms and Cr(CO)3-coordin. Journal of Organometallic Chemistry. 745-746, 86-92. DOI:10.1016/j.jorganchem.2013.06.029.
Jang, C., Lacy, T., Gwaltney, S. R., Toghiani, H., & Pittman, C. (2013). Interfacial Shear Strength of Cured Vinyl Ester Resin-Graphene Sheets from Molecular Dynamics Simulations. Polymer. 54, 3282-3289.
Bhavaraju, M., & Gwaltney, S. R. (2013). A Comparison of Substituent Effects on Aromatic Compounds. International Journal of Quantum Chemistry. 113(8), 1171-1179. DOI:10.1002/qua.24231.
Pechan, T., & Gwaltney, S. R. (2012). Calculations of Relative Intensities of Fragment Ions in the MSMS Spectra of Doubly Charged Penta-peptide. BMC Bioinformatics. 13(Suppl 15), S13. DOI:10.1186/1471-2105-13-S15-S13.
Yu, X., Sigler, S. C., Hossain, D., Werdl, M., Gwaltney, S. R., Potter, P. M., & Wadkins, R. M. (2012). Molecular Dynamics Regulate Catalytic Activity in a Bacterial Carboxylesterase. Journal of Molecular Modeling. 18(6), 2869-2883. DOI:10.1007/s00894-011-1308-9.
Jang, C., Lacy, T., Gwaltney, S. R., Toghiani, H., & Pittman, C. (2012). Relative Reactivity Volume Criterion for Crosslinking: Application to Vinyl Ester Resin Molecular Dynamics Simulations. Macromolecules. 45(11), 4876-4885. DOI:10.1021/ma202754d. [Abstract] [Document] [Document Site]
Jang, C., Nouranian, S., Lacy, T., Gwaltney, S. R., Toghiani, H., & Pittman, C. (2012). Molecular Dynamics Simulations of Oxidized Vapor-grown Carbon Nanofiber Surface Interactions with Vinyl Ester Resin Monomers. Carbon. 50(3), 748-760. DOI:10.1016/j.carbon.2011.09.013. [Abstract] [Document] [Document Site]
Nouranian, S., Jang, C., Lacy, T., Gwaltney, S. R., Toghiani, H., & Pittman, C. (2011). Molecular Dynamics Simulations of Vinyl Ester Resin Monomer Interactions with a Pristine Vapor-Grown Carbon Nanofiber and Their Implications for Composite Interphase Formation. Carbon. 49(10), 3219-3232. DOI:10.1016/j.carbon.2011.03.047. [Abstract] [Document Site]
Liyanapatirana, C., Gwaltney, S. R., & Xia, K. (2010). Transformation of Triclosan by Fe(III)-Saturated Montmorillonite. Environmental Science & Technology. 44, 668-674. [Abstract]
Yancey, J. A., Novotny, M.A., & Gwaltney, S. R. (2009). Small Pure Carbon Molecules with Small World Networks Using Density Functional Theory Simulations. Int. J. Modern Physics C. World Scientific. 20(9), 1345-1356. [Document Site]
Hossain, D., Gwaltney, S. R., Pittman, C., & Saebo, S. (2009). Insertion of Transition Metal Atoms and Ions into the Nanoscale Dodecahedral Silsesquioxane (T12-POSS) Cage: Structures, Stabilities and Electronic Properties. Chemical Physics Letters. 467, 348-353. [Abstract]
Streit, T. M., Borazjani, A., Lentz, S. E., Wierdl, M., Potter, P. M., Gwaltney, S. R., & Ross, M. K. (2008). Evaluation of the 'Side-door' in Carboxylesterase-mediated Catalysis and Inhibition. Biol. Chem.. 389, 149-162.
Hossain, D., Pittman, C., & Gwaltney, S. R. (2008). Structures and Stabilities of Copper Encapsulated Within Silicon Nano-clusters: Cu@Sin (N = 9-15). Chemical Physics Letters. 451, 93. [Abstract]
Binbuga, N., Hasty, J. K., Gwaltney, S. R., Henry, W. P., & Shultz, T. P. (2007). Determination of the Stability Constants for the Binding of Sulfonated Morin with Fe2+. Inorganica Chimica Acta. 360, 2339-2344.
Adhikari, S., Fernando, S., Gwaltney, S. R., To, F., Bricka, R., Steele, P., & Haryanto, A. (2007). A Thermodynamic Analysis of Hydrogen Production By Steam Reforming of Glycerol. International Journal of Hydrogen Energy. 32, 2875-2880. [Abstract]
Shao, Y., Fulsti-Molnar, L., Jung, Y., Kussmann, J., Ochsenfeld, C., Brown, S. T., Gilbert, A. T. B., Slipchenko, L. V., Levchenko, S. V., O'Neill, D. P., Distasio, R. A., Jr., Lochan, R. C., Wang, T., Beran, G. J. O., Besley, N. A., Herbert, J. M., Lin, C. Y., VanVoorhis, T., Chien, S. H., Sodt, A., Steele, R. P., Rassolov, V. A., Maslen, P. E., Korambath, P. P., Adamson, R. D., Austin, B., Baker, J., Byrd, E. F. C., Daschel, H., Doerksen, R. J., Dreuw, A., Dunietz, B. D., Dutoi, A. D., Furlani, T. R., Gwaltney, S. R., Heyden, A., Hirata, S., Hsu, C. P., Kedziora, G., Khalliulin, R. Z., Klunzinger, P., Lee, A. M., Lee, M. S., Liang, W., Lotan, I., Nair, N., Peters, B., Proynov, E. I., Pieniazek, P. A., Rhee, Y. M., Ritchie, J., Rosta, E., Sherrill, C. D., Simmonett, A. C., Subotnik, J. E., Woodcock, H. L., III., Zhang, W., Bell, A. T., Chakraborty, A. K., Chipman, D. M., Keil, F. J., Warshel, A., Hehre, W. J., Schaefer, H. F., III., Kong, J., Krylov, A. I., Gill, P. M. W., & Head-Gordon, M. (2006). Advances in Methods and Algorithms in a Modern Quantum Chemistry Program Package. Physical Chemistry Chemical Physics. 8, 3172-3191. [Abstract]
Beran, G. J., Head-Gordon, M., & Gwaltney, S. R. (2006). Second Order Correction to Perfect Pairing: An Inexpensive Electronic Structure Method for the Treatment of Strong Electron-electron Correlations. Journal of Chemical Physics. 124, 114107. [Abstract]
Thanthiriwatte, K. S., & Gwaltney, S. R. (2006). Excitation Spectra of Dibenzoborole Containing Pi-Electron Systems: Controlling the Electronic Spectra by Changing the Ppi - Pi* Conjugation. Journal of Physical Chemistry A. 110, 2434-2439. [Abstract]
Beran, J. G. O., Gwaltney, S. R., & Head-Gordon, M. (2003). Approaching Closed-shell Accuracy for Radicals Using Coupled Cluster Theory with Perturbative Triple Substitutions. Physical Chemistry Chemical Physics. 5, 2488-2493. [Abstract]
Gwaltney, S. R., Rosokha, S. V., Head-Gordon, M., & Kochi, J. K. (2003). Charge-Transfer Mechanism for Electrophilic Aromatic Nitration and Nitrosation via the Convergence of (Ab Initio) Molecular-Orbital and Marcus-Hush Theories with Experiments. Journal of the Americal Chemical Society. 125, 3273-3283. [Abstract]
Beran, G. J. O., Gwaltney, S. R., & Head-Gordon, M. (2002). Can Coupled Cluster Singles and Doubles Be Approximated by a Valence Active Space Model? Journal of Chemical Physics. 117, 3040-3048. [Abstract]
Gwaltney, S. R., Byrd, E. F. C., VanVoorhis, T., & Head-Gordon, M. (2002). A Perturbative Correction to the Quadratic Coupled-cluster Doubles Method for Higher Excitations. Chemical Physics Letters. 353, 359-367. [Abstract]
Gwaltney, S. R., & Head-Gordon, M. (2001). Calculating the Equilibrium Structure of the BNB Molecule: Real Vs. Artifactual Symmetry Breaking. Physical Chemistry Chemical Physics. 3, 4495-4500. [Abstract]
Gwaltney, S. R., & Head-Gordon, M. (2001). A Second-order Perturbative Correction to the Coupled-cluster Singles and Doubles Method: CCSD(2). Journal of Chemical Physics. 115, 2014-2021. [Abstract]
Kong, J., White, C. A., Krylov, A. I., Sherrill, D., Adamson, R. D., Furlani, T. R., Lee, M. S., Lee, A. M., Gwaltney, S. R., Adams, T. R., Ochsenfeld, C., Gilbert, A. T. B., Kedziora, G. S., Rassolov, V. A., Maurice, D. R., Nair, N., Shao, Y., Besley, N. A., Maslen, P. E., Dombroski, J. P., Daschel, H., Zhang, W., Korambath, P. P., Baker, J., Byrd, E. F. C., VanVoorhis, T., Oumi, M., Hirata, S., Hsu, C. P., Ishikawa, N., Florian, J., Warshel, A., Johnson, B. G., Gill, P. M. W., Head-Gordon, M., & Pople, J. A. (2000). Q-Chem 2.0: a High-performance Ab Initio Electronic Structure Program Package. Journal of Computational Chemistry. 21, 1532-1548. [Abstract]
Gwaltney, S. R., Sherrill, C. D., Head-Gordon, M., & Krylov, A. I. (2000). Second Order Perturbation Corrections to Singles and Doubles Coupled-cluster Methods: General Theory and Application to the Valence Optimized Doubles Model. Journal of Chemical Physics. 113, 3548-3560. [Abstract]
Gwaltney, S. R., & Head-Gordon, M. (2000). A Second-order Correction to Singles and Doubles Coupled-cluster Methods Based on a Perturbative Expansion of a Similarity-transformed Hamiltonian. Chemical Physics Letters. 323, 21-28. [Abstract]
Gwaltney, S. R., Bartlett, R. J., & Nooijen, M. (1999). Gradients for the Similarity Transformed Equation-of-motion Coupled-cluster Method. Journal of Chemical Physics. 111, 58-64. [Abstract]
Gwaltney, S. R., & Bartlett, R. J. (1999). Gradients for the Partitioned Equation-of-motion Coupled-cluster Method. Journal of Chemical Physics. 110, 62-71. [Abstract]
DelBene, J. E., Gwaltney, S. R., & Bartlett, R. J. (1998). Base Properties of H2CO in the Excited 1N->pi* State. Journal of Physical Chemistry A. 102, 5124-5127. [Abstract]
Gwaltney, S. R., & Bartlett, R. J. (1998). Coupled-cluster Calculations of the Electronic Excitation Spectrum of Free Base Porphin in a Polarized Basis. Journal of Chemical Physics. 108, 6790-6798. [Abstract]
Sadeghi, R. R., Gwaltney, S. R., Krause, J. L., Skodje, R. T., & Weber, P. M. (1997). Structure and Dynamics of the S3 State of CS2. Journal of Chemical Physics. 107, 6570-6576. [Abstract]
Watts, J. D., Gwaltney, S. R., & Bartlett, R. J. (1996). Coupled-cluster Calculations of the Excitation Energies of Ethylene, Butadiene, and Cyclopentadiene. Journal of Chemical Physics. 105, 6979-6988. [Abstract]
Gwaltney, S. R., Nooijen, M., & Bartlett, R. J. (1996). Simplified Methods for Equation-of-motion Coupled-cluster Excited State Calculations. Chemical Physics Letters. 248, 189-198. [Abstract]
Gwaltney, S. R., & Bartlett, R. J. (1995). An Application of the Equation-of-motion Coupled Cluster Method to the Excited States of Formaldehyde, Acetaldehyde, and Acetone. Chemical Physics Letters. 241, 26-32. [Abstract]
Song, X., Davidson, E. R., Gwaltney, S. R., & Reilly, J. P. (1994). High-resolution Zero Kinetic Energy Photoelectron Spectra of Para-n-propylanaline. Journal of Chemical Physics. 100, 5411-5421. [Abstract]
Gwaltney, S. R., & Bartlett, R. J. (1993). Comment On: The Relation Between Intensity and Dipole Moment for Bending Modes in Linear Molecules. Journal of Chemical Physics. 99, 3151-3152. [Abstract]
Chakravorty, S. J., Gwaltney, S. R., Davidson, E. R., Parpia, F. A., & FroeseFischer, C. (1993). Ground-state Correlation Energies for Atomic Ions with 3 to 18 Electrons. Physical Review A. 47, 3649-3670. [Abstract]
Peer-Reviewed Conference Abstracts
Murphy, M. A., Horstemeyer, M., Gwaltney, S. R., Liao, J., Williams, L. N., & Prabhu, R. (2014). POPC Phospholipid Bilayer Failure Under Strip Biaxial Stretching Using Molecular Dynamics. Biomedical Engineering Society Annual Conference. San Antonio, TX.
Nouranian, S., Baskes, M. I., Tschopp, M. A., Gwaltney, S. R., & Horstemeyer, M. (2014). A Parameterized Interatomic Potential for Saturated Hydrocarbons Using the Modified Embedded-Atom Method. Conference abstract, TMS 2014 Annual Meeting and Exhibition, February 16-20. San Diego, CA. [Abstract] [Document Site]
Nouranian, S., Baskes, M. I., Tschopp, M. A., Gwaltney, S. R., & Horstemeyer, M. (2013). A Reactive Interatomic Potential for the Molecular Dynamics Simulations of Saturated Hydrocarbons Using the Modified Embedded-Atom Method. Conference Abstract, The 2013 Annual Meeting of the American Institute of Chemical Engineers (AIChE), November 2-8. San Francisco, CA. [Abstract] [Document Site]
Nouranian, S., Gwaltney, S. R., Tschopp, M. A., Baskes, M. I., & Horstemeyer, M. (2013). Simulations of Bond Rupture in Normal Alkanes Under Tensile Molecular Deformation Using Reactive Potentials. Conference Abstract, The 2013 Annual Meeting of the American Institute of Chemical Engineers (AIChE), November 2-8. San Francisco, CA. [Abstract] [Document Site]
Jang, C., Lacy, T., Gwaltney, S. R., Toghiani, H., & Pittman, C. (2012). Vinyl Ester Resin Crosslinking Using Molecular Dynamics Simulations. 2012 AIChE Annual Meeting. Pittsburgh,PA. [Document Site]
Jang, C., Lacy, T., Gwaltney, S. R., Toghiani, H., & Pittman, C. (2011). Moelcular Dynamcis Simulation of Vinyl Ester Resin Crosslinking. AIAA/ASME/ASCE/ASC Structures, Structural Dynamics, and Materials Conference. Honolulu, Hawaii (Accepted). [Document]
Jang, C., Nouranian, S., Lacy, T., Gwaltney, S. R., Toghiani, H., & Pittman, C. (2011). Molecular Dynamics Simulations of an Oxidized Vapor-Grown Carbon Nanofiber and Vinyl Ester Resin Interactions Leading to a Possible Interphase Formation in the Cured Nanocomposite. Conference abstract, The 2011 Annual Meeting of the American Institute of Chemical Engineers (AIChE), October, 16-21. Minneapolis, MN. [Abstract] [Document Site]
Nouranian, S., Jang, C., Toghiani, H., Pittman, C., Lacy, T., & Gwaltney, S. R. (2010). Investigation of Vinyl Ester Resin/Vapor-grown Carbon Nanofiber Surface Interactions using Molecular Dynamics Simulations. Conference abstract, The 2010 Annual Meeting of the American Institute of Chemical Engineers (AIChE), November 7-12. Salt Lake City, UT. [Abstract] [Document Site]
Peer-Reviewed Conference Papers
Jang, C., Lacy, T., Gwaltney, S. R., Toghiani, H., & Pittman, C. (2012). Molecular Dynamics Simulation of Vinyl Ester Resin Crosslinking. 53rd AIAA/ASME/ASCE/AHS/ASC Structures, Structural Dyanmics, and Materials Conference. Honolulu, HI. [Abstract] [Document] [Document Site]
Peer-Reviewed Conference Posters
Pechan, T., & Gwaltney, S. R. (2014). Fundamental Predictions of Ion Intensities in Tandem Mass Spectra of Three Pentapeptides. American Society for Mass Spectrometry Annual Meeting. Baltimore, MD.
Non-Refereed Conference Abstracts
Nouranian, S., Tschopp, M. A., Gwaltney, S. R., Baskes, M. I., & Horstemeyer, M. (2012). An Interatomic Potential for Saturated Hydrocarbons Based on the Modified Embedded-atom Method. Third Biennial Symposium of Predictive Science & Technology in Mechanics & Materials. Center for Advanced Vehicular Systems, Mississippi State University, MS. [Abstract]
Non-Refereed Conference Papers
Jang, C., Lacy, T., Gwaltney, S. R., Toghiani, H., & Pittman, C. (2012). Interfacial Shear Strength of a Cured Vinyl Ester Resin At Graphene Sheets From Molecular Dynamics Simulations. Proceedings of the American Society for Composites 27th Annual Technical Conference. Arlington, TX.
Jang, C., Lacy, T., Gwaltney, S. R., Toghiani, H., & Pittman, C. (2012). Molecular Dynamics Simulation of Vinyl Ester Resin Crosslinking. Proceedings of the 53rd AIAA/ ASME/ ASCE/ AHS/ ASC Structures, Structural Dynamics, and Materials Conference. Honolulu, HI.
Technical Report
Lacy, T., Nouranian, S., Toghiani, H., Pittman, C., Gwaltney, S. R., Yu, J., Jang, C., & Sullivan, R. W. (2012). DOE SRCLID Final Annual Report for Phase IV, Task 3.2. Mississippi State University, MS: Center for Advanced Vehicular Systems.
Web Publications
Nouranian, S., Gwaltney, S. R., Baskes, M. I., Tschopp, M. A., & Horstemeyer, M. (2016). On Stress-Strain Responses and Young's Moduli of Single Alkane Molecules, A Molecular Mechanics Study Using the Modified Embedded-Atom Method. Arxiv ID: 1605.01896.
Nouranian, S., Tschopp, M. A., Gwaltney, S. R., Baskes, M. I., & Horstemeyer, M. (2014). An Interatomic Potential For Saturated Hydrocarbons Based on the Modified Embedded-Atom Method. arXiv Preprint:1305.2759v7 [physics.chem-ph] (Physical Chemistry Chemical Physics). [Abstract] [Document Site]
Thesis and Dissertation
Gwaltney, S. R. (1997). Coupled-Cluster Based Methods for Excited State Energies and Gradients. Gainesville, FL: University of Florida. [Document]