C. David Sherrill, Organizer and Presider
Georgia World Congress Center: Room B2 Exhibit Hall
• Absorbance and fluorescence spectra of 5-(benzylidene) derivatives of
thiobarbituric acid. S. Mendigalieva, T. Schmedake, N. Barashkov,
• Boron based surface modification of alcohol terminated fluorescent
nanodiamonds. E. Uwadiale
• Driven molecular dynamics simulations of Raman spectra: Vibrations of
symmetric molecules. C. Tyler, J. Dyke, M. Kaledin
• Using the water content parameter, λ, to understand the vibrational
spectra of hydrated ionomers and thermoresponsive polymers.
D.J. Donnelly, R.N. Cruse, S. Gao, N. Dimakis, E.S. Smotkin
• “Universal” spectroscopic mapping of CO2 in Ionic Liquids. S.I. Kaiser,
• Discrete variable representation frequency calculations of the vibrational
stretching mode of alkynes. S. Hunsberger, A.M. Altamimi, C.A. Daly
• Multiagent consensus equilibrium in molecular and electronic structure
determination. J. Rong
• Isolating non-additive solvation effects from explicit solvent simulations.
A. Lazaric, V. Pattni, K. Fuegner, M. Heyden
• Investigations into the quantum dynamical nature of water in a
parahydrogen matrix: Rovibrational perturbations. G. McCarver,
• Chalcogen bonding in graphitic carbon nitride building blocks.
K.A. French, T.L. Ellington, K.L. Shuford
• Unraveling magnetic physics in monolayer CrI3 using diffusion Monte
Carlo. D. Staros, B. M. Rubenstein
• Probing the electron withdrawing effects in the σ-holes of halogen bond
donors. D. Devore, T.L. Ellington, K.L. Shuford
• Probing the electrostatic landscape of phosphorene and
phosphorene/graphene composites via edge atom passivation for
advancements in HER and OER. W. De Alwis, K.M. Weerawardene,
T.L. Ellington, K.L. Shuford
• Theoretical investigation of the dependence of the rate of the plasmon-
coupled resonance energy transfer on the geometry of the donor,
acceptor, and metal nanoparticles. Y. Jeong, G.C. Schatz
• A computational and experimental study of the effects of halogen bonding
interactions on the vibrational modes of heptafluoro-2-iodopropane with
three azabenzenes. E.C. Lambert, A. Williams, N. Hammer
• Effect of pH in the photosensitized reduction of NO2 adsorbed in humic
acid films: Daytime formation of HONO, ClNO, N2O, and NOx.
H.M. Ricker, A.L. Leonardi, J.G. Navea
• Use of coumarin derivatives as activators in the peroxyoxalate system in
organic and aqueous media. M. Castro
• Photophysical investigation of zinc and gadolinium metal organic
frameworks with naphthalene chromophore in various solvent
environments. A. Dorris, S. Dawood, H.P. Rathnayake, N. Hammer
• Proton abstraction mechanism of the “super” photobase FR0-SB.
J. Lahiri, M. Moemeni, J. Kline, S.H. Yuwono, I. Magoulas, M. Laboe,
J. Shen, B. Borhan, P. Piecuch, J.E. Jackson, G. Blanchard, M. Dantus
• How spherulites grow. J.L. Rivera-Colon, C.A. Schmidt, P. Gilbert
• Multi-scale modeling of deoxyribonucleic acid (DNA) methylation and a
computational study of orbital interaction, band gap and binding energies
associated with the process. R.N. Gunasinghe, S. Ward, B.T. Persaud
• Structure property relationship in a flexible perylene diimide tetramer
illustrating singlet exciton fission. A.K. Muthike
• Investigating the effects of density functional theory (DFT) functionals on
NO binding to ZPdI active sites in Pd-exchanged/SSZ-13 passive NOx
adsorbers. B.M. Rahman, S.P. Solanki, L. Grabow
• Evaluating density functionals on Hartee-Fock vs. Kohn-Sham orbitals.
S. Vuckovic, S. Song, E. Sim, K. Burke
• Quantum electrodynamical time dependent density functional theory.
J. Yang, Y. Shao
• Formalin fixation does not arrest protein structural degradation as
observed with 2D IR bioimaging. S. Dicke
• Evidence for an amyloid oligomer across species that correlates with Type
2 diabetes. C. Fields, K. Rich, J. Lomont, F. Chalyavi, D.S. Stapleton,
S. Simonett, S. Dicke, M. Petti, M. Keller, A. Attie, M.T. Zanni
• Interaction of nickel (II) porphyrin with DNA in aqueous medium.
M. Quayum, S. Serniabad, M. Khan, R. Islam, V. Valentina, P. Tabata,
M. Kabir, A. Habib
• Kinetics and mechanism of the antioxidant activities of C. olitorius and
V. amygdalina by spectrophotometric and DFT methods. M.A. Abdul
Raheem, O.K. Yusuff, A.A. Mukadam
• Spectroscopic analyses of NIR-emissive cyanine and squaraine dyes using
steady-state and time-resolved excited-state absorption and fluorescence.
C. Smith, N. David, J.H. Delcamp, N. Hammer