ACS Technical Division

ACS Fall 2021 - Prominent Ideas in Quantum Chemistry Symposia Schedule
2021-08-22 - 2021-08-25
Prominent Ideas in Quantum Chemistry Symposium
Fall 2021 National American Chemical Society Meeting
All times are Eastern daylight time. Zoom links will be provided on the ACS meeting page on the day of each session. Locate the session on the virtual platform, then click the link.
8/22 - Sunday

Opening Session (2:00 – 4:00 p.m.)
Presider: Christine Aikens
2:00 p.m. Important concepts and computational methods in chemical dynamics
Donald Truhlar
2:40 p.m. Quantum Chemistry and Computer Science: A Tightly Connected Parallel Development
Fritz Schaefer
3:20 p.m. Ab initio and density functional approaches across the periodic table: From basis sets to composites
Angela Wilson

Bonding and MO Theory (4:30 – 6:30 p.m.)
Presider: Hrant Hratchian
4:30 p.m. From Electrons and Nuclei to Atoms and Bonds
Klaus Ruedenberg
5:10 p.m. Understanding intermolecular interactions and chemical bonding via energy decomposition analysis
Martin Head-Gordon
5:50 p.m. Beyond MO Theory: SCGVB Theory of the Electronic Structure of Molecules
Thom Dunning

Evening Session (7:00 – 9:00 p.m.)
Presider: Yihan Shao
7:00 p.m. Avoiding integrals in quantum chemical calculations
Peter Gill
7:40 p.m. From energy-domain to time-domain in quantum chemistry: Nonadiabatic electron dynamics
Kazuo Takatsuka
8:20 p.m. Free-complement theory for solving the Schrödinger equation of atoms and molecules
Hiroshi Nakatsuji
Tentative Evening “Reception” (9:00 – 10:00 p.m.) TBA
8/23 - Monday

Bonding and Molecular Properties (10:30 a.m. – 12:30 p.m.)
Presider: Eugene DePrince
10:30 a.m. Chemical Bonding and Valence
Gernot Frenking
11:10 a.m. The Mysteries of Chirality, Solvation, and Optical Activity
T. Daniel Crawford
11:50 a.m. Computational Analysis of NMR Chemical Shift: Relationship to Bonding
Odile Eisenstein

Potential Energy Surface Exploration (2:00 – 4:00 p.m.)
Presider: Emilie Guidez
2:00 p.m. Analytical derivatives in quantum chemistry
Peter Pulay
2:40 p.m. Exploring Molecular Potential Energy Surfaces Using Energy Derivatives
H. B. Schlegel
3:20 p.m. Pericyclic transition states and energies of concert
Kendall Houk

DFT and NEO-DFT (4:30 – 6:30 p.m.)
Presider: Fang Liu
4:30 p.m. A Density-Functional Model of London Dispersion
Erin Johnson
5:10 p.m. Density Functional Theory: Correcting Systematic Errors and Predicting
Photoemission and Photoexcitation Spectroscopy from Ground State Calculations
Weitao Yang
5:50 p.m. Nuclear-electronic orbital methods in quantum chemistry
Sharon Hammes-Schiffer
8/24 - Tuesday

Amazing Applications (10:30 a.m. – 12:30 p.m.)
Presider: Devin Matthews
10:30 a.m. Oriented Electric Fields as Future Smart Reagents in Chemistry
Sason Shaik
11:10 a.m. Ab initio predictions with chemical accuracy for heterogeneous catalysis and adsorption
Joachim Sauer
11:50 a.m. Using quantum chemistry to describe plasmonic excited states
George Schatz

Large Systems and Embedding (2:00 – 4:00 p.m.)
Presider: Joshua Kretchmer
2:00 p.m. Enabling accurate calculations on large molecular systems
Mark Gordon
2:40 p.m. Quantum chemistry off the beaten path
Emily Carter
3:20 p.m. Embedding theories for quantum simulations on hybrid classical-quantum architectures
Giulia Galli
8/25 - Wednesday

Multireference Methods (10:30 a.m. – 12:30 p.m.)
Presider: Ramón Miranda Quintana
10:30 a.m. Electronic Structure Challenges for Strongly Correlated Systems
Laura Gagliardi
11:10 a.m. Taming strong correlation by flipping one spin at a time
Anna Krylov
11:50 a.m. New Wavefunction Forms for Describing Multireference Systems: Why, How, and What Next?
Paul Ayers

Many-Body and Machine Learning Methods (2:00 – 4:00 p.m.)
Presider: Lan Cheng
2:00 p.m. Coupled cluster revolution
Rodney Bartlett
2:40 p.m. Efficient Reduced-Scaling Many-Body Electronic Structure Methods
Edward Valeev
3:20 p.m. Ab initio based deep neural network simulations of aqueous TiO 2 interfaces
Annabella Selloni

ACS Fall 2021 - Advances in Nonlinear Optics at Interfaces Symposium
2021-08-22 - 2021-08-26 | Georgia World Congress Center, 285 Andrew Young International Blvd NW, Atlanta, GA, 30313, United States
We thank our generous sponsors for their support!

Organizers: Alex V. Benderskii, Yi Rao
Location: Georgia World Congress Center: B312-B313a / Virtual
Symposia Schedule:
8/22 - Sunday

SUNDAY MORNING
MoF. Geiger, Y. Liu, H. Lu, & E.C. Yan, Presiding
8:00 Introductory Remarks.
8:20. Liquid and reaction dynamics in nanoporous silica probed with
infrared experiments. M.D. Fayer
9:00. Single-molecule interfacial electron transfer dynamics. H. Lu
9:40. Vibrational sum frequency generation spectroscopy of clay
nanoscrolls. A.E. Vaughn, A. Montenegro, S. Falcon, M. Mammetkuliyev,
B.C. Melot, A.V. Benderskii
BREAK
10:30. Probing complex interfaces. R.J. Saykally
11:10. Chiral sum frequency generation spectroscopy shows mirror-
image β-sheet proteins organize water molecules into supermolecular
structures of opposite chirality. E.A. Perets, D. Konstantinovsky, S. Hammes-Schiffer, E.C. Yan
11:50. Two-Dimensional electronic sum frequency generation
(2D-ESFG) and electronic second harmonic generation (2D-ESHG)
spectroscopies for studies of interfaces and surfaces.
Y. Rao, G. Deng, Y. Qian

SUNDAY AFTERNOON
F. Geiger, Y. Liu, H. Lu, & E.C. Yan, Presiding
2:00. Molecular adsorption and transport at living cell membranes by
second harmonic light scattering and microscopy. H. Dai
2:40. Hydrogen-bond induced molecular chirality at
surfaces/interfaces with nonlinear vibrational spectroscopy. H. Wang
3:20. Measuring the free energy orienting potential of water
molecules at a graphene electrode. A.V. Benderskii
E. Borguet, B. Doughty, M. Subir, A. Benderskii, Presiding
4:30. Water at electrified graphene interfaces: Structure,
dynamics, and spectroscopy. J.T. Hynes, D. Laage,
G. Stirnemann, H. de Aguiar, Y. Zhang
5:10. The Eisenthal chi(3) method, in phase and amplitude
space. F. Geiger
5:50. Aqueous ions regulate self assembly of oligomers at
liquid/liquid interfaces. L. Lin, Z. Liu, A.U. Chowdhury, Y.
Ma, R.L. Sacci, J. Katsaras, K. Hong, C.P. Collier, J.Y.
Carrillo,B. Doughty

SUNDAY EVENING: Virtual Zoom Room 04
H. Bian, Presiding
7:00 Networking.
7:20. Lattice vibrations at charged oxide water interface probed
by sum-frequency spectroscopy. W. Liu
8:00. Ion clustering at the air/aqueous solution interface probed
with sum frequency generation vibrational spectroscopy.
H. Bian
8:40. Light-triggered active air-water interfaces through E/Z
photoisomerization reactions of arylazopyrazole surfactants.
C. Honnigfort, M. Schnurbus, D. Glikman, B. Braunschweig
8/23 - Monday

MONDAY MORNING
J. M. Gibbs, L. H. Haber, S. T. Roberts, Presiding
8:00 Networking.
8:40. The mechanism behind the entangled photon and heralding in
cascade emitters. K. Nasiri Avanaki, G.C. Schatz
9:00. The role of femtosecond pulsed lase induced atomic redistribution
in bimetallic Au-Pd nanorods on optoelectronic and catalytic properties.
M. Nazemi, M.A. El-Sayed
9:20. Electric field-induced second harmonic generation at the air-water
interface. K.K. Ray, A. Saha, K. Ng, H.C. Allen
9:40. Sub-diffraction limit linear absorption spectroscopy by AFM
photothermal detection in the time domain.
M. Bohlmann Kunz, M.T. Zanni
BREAK
E. Borguet, B. Doughty, M. Subir, A. Benderskii, Presiding
10:30. Interfaces in shock compression via hypersonic impacts.
D.D. Dlott
11:10. The water surface: Hydroxide, hydronium, thiocyanate, and iron
ions resistively reorganize in response to applied electric fields.
H.C. Allen, K. Ray, K. Ng, A. Saha
11:50. Local CO behavior on polycrystalline Pt electrode surface using
compressive sensing sum frequency generation microscopy (CS-SFGM)
combined with electrochemistry. S. Baldelli, H. Li

MONDAY AFTERNOON
E. Borguet, B. Doughty, M. Subir,
A. Benderskii, Presiding
2:00. Second harmonic generation investigation of organic
contaminants at colloidal and planar interfaces. M. Subir
2:40. Understanding the mechanisms of solvent extraction
at liquid/liquid interfaces with sum frequency generation.
B. Doughty, A.U. Chowdhury, Y. Ma, U.I. Premadasa,
L. Lin
3:20. Thin films, aqueous-air, and nanoparticle interfaces.
M.J. Shultz, P. Bisson, J. Marmolejos, E. Gubbins,
R. Davies
BREAK
4:30. Surface carrier dynamics of anatase TiO 2 probed by
ultrafast XUV spectroscopy: Understanding the role of O
vacancy defects. E. Hruska, L. Baker
4:50. Second harmonic generation for probing domains in
living membranes. M. Blake, T.R. Calhoun

MONDAY EVENING: Virtual Zoom Room 06
W. Zhang, Presiding
7:00 Networking.
7:20. Nucleation, growth, and dissociation of methane
clathrate at the gas/water interface. C. Tian
8:00. Permeability of lipid bilayers on the surface of
vesicles of different sizes studied with angle resolved
second harmonic generation. W. Gan, B. Xu
8:40. Toward vibrational tomography of citrate on
dynamically changing individual silver nanoparticles.
T. Ahuja, K. Chaudhari, G. Paramasivam, G. Ragupathy,
J.S. Mohanty, T. Pradeep
8/24 - Tuesday
TUESDAY MORNING
A. N. Tarnovsky, L. A. Velarde, Y. Rao, Presiding
8:00 Networking.
8:20. The comparison of the sub-200 fs gas- and liquid-phase
photochemical dynamics from dispersed continuum-probe ultrafast
transient absorption experiments. A.N. Tarnovsky
9:00. Intermolecular interactions, partitioning, and preferential
solvation at the mineral-liquid interface. L.A. Velarde, T.T. Bui, B. Breeman, M. Rajapakse
9:40. Probing the gold/water interface with surface specific
spectroscopy. S. Piontek, D. Naujoks, M. DelloStritto, M. Jaugstetter, M. Corva, S. Ghosh, A. Ludwig, D. Marx, K. Tschulik, M.L. Klein,
P. Petersen
BREAK
10:30. In situ nonlinear spectroscopic probe of charge carrier dynamics
and molecular catalysts at semiconductor photoelectrode liquid
interface. T. Lian
11:10. Designing nanoscale Interfaces for summing & splitting photons.
D.E. Cotton, B.R. Pollok, J. Strain, E. Raulerson, T. Huang, T.T. Koh,
J. Schwan, T. Tran, P. Xia, K. Wang, L. Mangolini, M.L. Tang, M.J. Rose,
S.T. Roberts
11:50. Probing the vibrational density of states at aqueous interfaces.
E. Borguet
TUESDAY AFTERNOON
A. N. Tarnovsky, L. A. Velarde, Y. Rao, Presiding
2:00. Separating the interfacial structure of water at the silica
surface and in the diffuse layer with nonlinear optical
spectroscopy. J.M. Gibbs, B. Rehl, S. Parshotam
2:40. Structural DNA nanotechnology and rational control of
self-assembly. Y. Liu
3:20. The organization of complex anions at aqueous
interfaces: Sum frequency generation spectroscopy and
synchrotron X-ray scattering studies. R.R. Kumal, S. Nayak,
W. Bu, A. Uysal
3:40. Developing electronic sum-frequency generation to
study the interfacial density of states of organic thin films on
functionalized silicon surfaces. D. Cotton, B.R. Pollok,
J. Strain, M.J. Rose, S.T. Roberts
TUESDAY EVENING: Virtual Zoom Room 02
W. Gan, Presiding
7:00. Time resolved microscopy: Live cell and crowded systems.
K. Bhattacharyya
7:40. Alkoxylation reaction of alcohol molecules on silica surfaces
and the hydrophobicity of alkoxy/silica surfaces. Z. Ren
8:20. PSF assisted image restoration of multiphoton fluorescence
imaging. W. Zhang
8/25 - Wednesday

WEDNESDAY EVENING: Virtual Zoom Room 17
L.H. Haber, Presiding
7:00. Isomerization at solid/liquid interfaces: A case for chemistry in
confinement.
R.A. Walker
7:40. Molecular fingerprints of hydrophobicity at aqueous interfaces from
theory and vibrational spectroscopies (SFG and THz-IR).
M.P. Gaigeot
8:20. Heterodyne-detected sum frequency generation spectroscopy of
isotopically-diluted water/vapor interfaces.
S. Yamaguchi
8/26 - Thursday

THURSDAY EVENING: Virtual Zoom Room 02
J. M. Gibbs, L. H. Haber, S. T. Roberts, Presiding
7:00. Angular dependent second harmonic generation spectroscopy
studies of quantum material thin film heterostructures. L.H. Haber,
M. Dehghani, K. Zhao, J. Taylor
7:40. New approach for accurate phase determination in heterodyned
broadband sum-frequency generation spectroscopy. P.B. Petersen
8:20. Gypsum dissolution mechanisms and their environmental
consequences. G. Yiyen, R.A. Walker

From Molecules to Clusters to Particles in the Atmosphere and in the Flask
2021-08-13 15:00 - 17:00 UTC | ACS PHYS Webinar – Virtual Seminar Series, United States
Christopher J. Johnson
Associate Professor
Department of Chemistry
Stony Brook University
2021 Recipient of the JPC-A Lectureship
Register in advance for Zoom Link:
https://zoom.us/webinar/register/WN_2cl4maXuSxi3oDACM7pLmw
YouTube live: Click here

Optimal Design of Spectroscopy Experiments for Probing Protein Dynamics
2021-07-23 15:00 - 17:00 | ACS PHYS Webinar – Virtual Seminar Series, United States
Diwakar Shukla
Blue Waters Assistant Professor
Department of Chemical and Biomolecular Engineering
The University of Illinois at Urbana-Champaign
2021 Recipient of the JPC-B Lectureship
Register in advance for Zoom Link:
https://zoom.us/webinar/register/WN_yP2bsmvdQgmUGiPWyqgBzA
YouTube live: Click here
