WEDNESDAY MORNING (I)

Todd Hopkins, Presiding

8:00. Intermolecular interactions on multiple potential
energy surfaces. N.M. Kidwell

8:30. Structures, properties, and reactivity of platinum
group transition metal doped silicon clusters. J.T. Lyon

8:50. A highly correlated, multireference study of aromatic
tetraradicals. D. Sirianni, C.A. Parish

9:10. Computational modeling of greenhouse gas
production in hydrofluoroolefin ozonolysis. K.T. Kuwata,
C. Martin, K. Zhang, Z. Fried

9:30. Halogen bonding, solvent effects, and the decisive
impact of polarization on model cases. K. Donald,
S.N. Prasad, K. Wilson

WEDNESDAY MORNING (II)

Carol A. Parish, Presiding

10:30. The competing excited state proton transfer
reactions of aminonaphthols. K. Takematsu

11:00. Revealing ionic liquid solvent microenvironment
with C-D infrared labels. S. Dutta

11:20. Light-harvesting dynamics in photosynthetic
diatoms from varied native environments. S.C. Massey,
G.A. Cano, M.A. Buhari, F.M. Gonzalez, L.R. Fantz

11:40. Using chiral deep eutectic solvents to induce
circularly polarized luminescence. T. Hopkins

12:00. How do ions move in liquids? Fundamental physical
chemistry research at a PUI. A.M. Fleshman,
W.J. Hetcher

WEDNESDAY AFTERNOON (I)

Nathan Kidwell, Presiding

2:00. Reactions of neonicotinoid insecticides with hydroxyl
radicals. M. Varner

2:30. Detecting explosives, designing cancer drugs and
using machine learning to predict molecular properties.
C.A. Parish

2:50. Starting an undergraduate computational chemistry lab
in a pandemic: Tips, tricks, joys, and sorrows. C.A. Daly

3:20. Using computational techniques to model G protein-
coupled receptors for drug discovery. C.E. Scott

WEDNESDAY AFTERNOON (II)

Clyde A. Daly, Presiding

4:30. Experimental and theoretical study of cyclopentenone
pyrolysis. L.R. McCunn, K. Narkin, H. Legg, T.D. Martin,
G. Brown, C.A. Parish

5:00. WPTherml: A tool for the design of materials for
harnessing heat. J.J. Foley, J.F. Varner

5:20. Hydration: Dehydration of metal salts for waste heat
recovery. T.C. Devore

5:40. Computational models for activated human MEK1.
A. Ringer McDonald

6:00. Local and international collaboration fostering
computational organic materials research at a PUI.
T. Kowalczyk

THURSDAY MORNING

Carol A. Parish, Presider
Virtual Zoom Room 41

10:30. Formation and evolution of organic aerosol: Role
of precursor molecular structure. A. Carrasquillo,
A. Hallward-Driemeier, J. Hall, K. Spence, J. Heinl

11:00. Using density functional theory to predict
photodegradation products of environmentally
persistent organic compounds. K.D. Closser, M.
Alrawashdeh, F. Vang, B. Cha, V. Raj

11:20. Efficient description of the multireference nature
of carbenes: Application of multiconfiguration pair-
density functional theory. A. Sand

11:40. Controlling selectivity of reactions using external
electric fields. T. Lett, M. MacFarland, E. Gordon,
W.C. Pfalzgraff

12:00. Spectroscopic models of CO 2 microsolvation:
Bringing data analytics techniques to undergraduate
physical chemistry research. R.A. Peebles, S.A.
Peebles, P.B. Kannangara, H.L. Fino, M.A. Martinez,
T. Ariyaratne, C.T. West, B.H. Pate

THURSDAY AFTERNOON (I)

Todd Hopkins, Presiding
Virtual Zoom Room 35

2:00. Intermolecular interactions and vibrational
perturbations in 1-ethyl-3-methylimidazolium
thiocyanate/water mixtures. S.N. Arradondo

2:30. Insights in computational characterization of
metasable states with bound state quantum chemical
methods: The role of the coupling of a discrete state with a
pseudo-continuum state in the stabilization method.
M.F. Falcetta

2:50. Study of the protein coated gold nano-particles.
K. Yokoyama

3:10. Using second harmonic generation to monitor
adsoprtion of water-soluble peptoids to phospholipid
membranes. G.Y. Stokes

THURSDAY AFTERNOON (II)

Carol A. Parish, Presiding
Virtual Zoom Room 35

4:30. Molecular dynamics simulations of fatty acid binding
protein complexes: Computational chemistry at a PUI.
C.D. Bruce, P. Koetting, E. Ellis

5:00. Molecular simulations of interactions between
disordered and folded proteins. A. Ball

5:30. To probe the binding interactions between two FDA
approved migraine drugs (Ubrogepant and Rimegepant)
and calcitonin-gene related peptide receptor (CGRPR)
using molecular dynamics simulations. C. Wu

5:50. Investigation of biflavanoids as amyloid β
aggregation inhibitors in Alzheimer’s disease. B. Miller

THURSDAY EVENING (I)

Todd Hopkins, Presiding
Virtual Zoom Room 05

7:00. Orientation and partitioning of hydrogen sulfate in
reverse micelle structures. J. Patterson

7:30. Sometimes a salty nanoparticle is only “sort of salty”,
and sometimes engineers are interested in theoretical
chemistry. R.Q. Topper

7:50. Transition from supramolecular to covalent interactions
in halogen-bonded complexes. S.V. Rosokha

8:10. XPS study of the control and elucidation of MOF
surface chemistry. L.B. Benz, J.C. Moreton, J.X. Low,
K. Penticoff, S. Cohen