DCP-Sponsored Focus Sessions at the APS March Meeting 2019

Gas Phase Clusters - Experiment and Theory in Concert, room 204A

A32 (Monday, 8:00)
B32 (Monday, 11:15)
P32 (Wednesday, 14:30)

Organizers: Joachim Sauer and Knut Asmis

The aim of the symposium is to bring together world-leading experts on structure and reactivity of gas phase clusters and to discuss future directions in this field. The role of gas phase clusters as model systems for related condensed phase systems will be emphasized.

Invited speakers:

David Dixon, “Computational studies of the properties and reactions of metal oxide clusters”

Marie-Pierre Gaigeot, “Finite temperature anharmonic gas phase vibrational spectroscopy with DFT-based MD simulations”

Etienne Garand, “A cluster approach to solvation effects in flexible peptides"

Sheng-Gui He, “Catalytic CO oxidation by gas phase atomic clusters”

Masahiko Ichihashi, “From clusters to cluster complexes”

Mark Johnson, “Deconstructing the curious behavior of carboxylate at the air-water interface with cluster ion spectroscopy”

Daniel Neumark, “Spectroscopy of metal oxide clusters using high-resolution spectroscopy and infrared photodissociation”

Cristina Puzzarini, “Accurate spectroscopic characterization of molecular complexes as a first step toward the understanding of intermolecular interactions”

Helmut Schwarz, “Mass spectrometry and theoretical chemistry in service of catalysis research: a ménage à trois at its best"

Gereon Schatteburg-Niedner, “Solved and unsolved cases of transition metal cluster surface morphologies and activities”

Molecular Magnetism and Quantum Information, room 203

A31 (Monday, 8:00)
E31 (Tuesday, 8:00)
H31 (Tuesday, 14:30)
K31 (Wednesday, 8:00)
L31 (Wednesday, 11:15)

Organizers: Bess Vlaisavljevich, Mark Pederson, Evelyn Goldfield and Michael Berman

This symposium will bring together experts in the field of molecular magnetism to define current challenges in this field, examine conditions under which their behaviors transform from classical to quantum, and determine how coherent spin effects arise and break down. In addition to possible qubit and quantum-sensor design, talks aimed at rigorous understanding of field-, photon-, or electron- induced control or interrogation of such systems in chemical, physical and aqueous environs are encouraged as are talks that investigate the role of spin physics in similar naturally occurring functional inorganic molecules and poly-radical biochemical compasses.

Invited speakers:

Alan Aspuru-Guzik, TBD

Christianne Timmel, “Quantum Biochemical Compasses”

George Christou, “The power of molecular chemistry in nanoscale materials research: from quantum physics properties to water oxidation catalysis”

Annie Powell, “Designing Ligands to Control Molecular Nanomagnets: Strategies for 3d vs 4f”

Juan Peralta, “Improving the prediction of magnetic interactions from DFT methods: Non-collinear magnetization and self-interaction”

Hélène Bolvin, “Magnetic properties of actinide complexes from first principle calculations”

Kyungwha Park, “Molecular magnets for information and sensing applications: response to fields and nuclear spin”

Coen de Graf, TBD

Eliseo Ruiz, “Room-Temperature Magnetoresistance in Single-Molecule Devices”

Jeffrey Rinehart, “Controlling Anisotropy in the Presence of Magnetic Coupling in Molecular Magnets”

Bridging the Gap Between Theory and Experiment in Gas-Phase Spectroscopy and Dynamics, room 204A

C32 (Monday, 14:30)
E32 (Tuesday, 8:00)
F31 (Tuesday, 11:15)
K32 (Wednesday, 8:00)

Organizers: Cristina Puzzarini and Julien Bloino

The aim of the symposium is to bring together world experts on state-of-the-art computational and experimental techniques to discuss (i) the key role played by the interplay of experiment and theory in spectroscopy gas-phase studies, (ii) the target accuracy and challenges to be faced by computations when aiming at reproducing and predicting experimental results, and (iii) future directions.

Invited speakers:

Vincenzo Barone, “Theory meets experiment in gas phase: the VMS bridge”

Francesca Callegari, “Probing electronic processes in large molecules”

Tucker Carrington, Jr., “Collocation Methods for Computing Vibrational Spectra”

Ryan Fortenberry, “On a new path to computing the vibrational spectra of PAHs”

Markus Reiher, “Ab initio methods targeting strong electron- and nuclear-correlation in spectroscopy”

Kenneth Ruud, “Towards the calculation of multidimensional vibrational spectra”

Yunjie Xu, “Exploring conformational landscapes of chiral molecules in their solvation and self-aggregation clusters”

Nadia Rega, “Anharmonicity and vibrational coupling from ab-initio molecular dynamics”

Maria Eugenia Sanz, “Broadband Rotational Spectroscopy of Odorants and Hydrophobic Molecules”

Patrick H. Vaccaro, "Intrinsic chiroptical response: can we predict the right answer for the right reason?”

Periodic Quantum Chemistry Beyond DFT, room 203

C31 (Monday, 14:30)
R31 (Thursday, 8:00)
S31 (Thursday, 11:15)

Organizers: Timothy C. Berkelbach and Garnet Chan

The accurate simulation of many electronic phenomena in the condensed phase requires tools with predictive power beyond that of DFT. This Focus Session will bring together researchers working on such techniques for systems with explicit periodicity. Represented approaches will include those based on many-electron wavefunctions, Green's functions, quantum Monte Carlo, and embedding formalisms. Emphasis will be placed on a comparison of the strengths and weaknesses of various methods and collaborative opportunities to advance the field of condensed-phase electronic structure.

Invited speakers:

Brenda Rubenstein, “Ab initio finite temperature auxiliary field quantum monte carlo for solids”

Giulia Galli, “A finite-field approach to performing GW calculations and solving the Bethe-Salpeter equation”

Mario Motta, “Auxiliary-field quantum Monte Carlo calculations for periodic solids with Brillouin zone sampling”

Qiming Sun, “The treatment of vacuum in semi-periodic post-HF methods”

Andreas Gruneis, TBD

Jason Goodpaster, “Projection-based quantum embedding for periodic systems”

Joost VandeVondele, TBD

Advances in Hierarchical Systems: Theory and Experiments, room 203

B31 (Monday, 11:15)
P31 (Wednesday, 14:30)

Organizers: Neeraj Rai and Dongxia Liu

Organic and/or inorganic hierarchical systems with multiple temporal and spatial scales display novel functionalities and find applications in catalysis, optoelectronics, and sensors. This symposium will bring together experts working in the field of synthesis, characterization, and modeling of hierarchical systems to discuss recent advances and future research directions.

Invited Speakers:

Joachim Sauer, “Structure and reactivity of two-dimensional silica and zeolites”

Sanat Kumar, “Polymer-grafted nanoparticle membranes with unprecedented gas-separation performance”

Svetlana Mintova, “Nanosized zeolites: targets and challenges”

Sankar Nair, “2D materials and membranes for biorefining and hydrocarbon separations”

Jason Hicks, “Synthesis and catalytic performance hierarchical materials derived from metal-organic frameworks”

Nicholas Brunelli, “Regioselective epoxide ring opening with alcohols using heterogeneous lewis acidic nano-zeolites”

Wei Fan, “Unexpected long walks in hierarchical porous materials with combined surface and configurational diffusion”

Michelle Ostraat, “Hierarchical zeolites: synthesis and applications

Alexandar Katz, “Characterization of silanol defect sites on amorphous versus crystalline 2-D silicate surfaces”

Ilja Siepman, “Simulating adsorption and transport in hierarchical zeolites”

DCP Awards Session, room 258A

F60 (Tuesday, 11:15)

Plyler Prize winner, Abe Nitzan, “Energy transfer and conversion in molecular junctions”

Broida Prize winner, Marsha Lester, “Spectroscopic and dynamical probes of atmospheric reaction pathways”

Langmuir Prize winner, Devarajan Thirumalai, “Interphase human chromosome exhibits glassy dynamics”

Jankunas award finalist, Yuming Chen, "Cavity-Enhanced Ultrafast Spectroscopy"

Jankunas award finalist, Wenjie Dou, "Nonadiabatic dynamics at metal surfaces: Surface hopping and electronic friction"

Jankunas award finalist, Arpa Hudait, “A molecular perspective on the structure and thermodynamics of ice interfaces in atmospherically relevant systems”

2019 JCP Editors’ Choice Session, room 204A

H32 (Tuesday, 14:30)

Laura J. Kaufman, “Revisiting Glassy Behavior in Polystyrene with Single Molecule Approaches”

Xifan Wu, “Accurate modeling of liquid water and proton transfer in water”

Robert Best, “Inferring properties of intrinsically disordered proteins from single-molecule FRET and small-angle X-ray scattering data”

Duc Nguyen, "Imaging excited states of nanomaterials"

Barbara Wysloizil, “Nucleation of the short-chain n-alkanes from the vapor phase: Experiments and Monte Carlo simulations”

DCP Co-sponsored Sessions

Building the Bridge to Exacsale, Opportunities for Materials, Chemistry, and Biology, room 157C

A22 (Monday, 8:00)
B22 (Monday, 11:15)

Aqueous Solutions, Solvated Interfaces, and Ionic Polarization, room 155

Deyu Lu, “Unraveling correlation effects in water from microscopic response functions”

Teresa Head-Gordon, “The Role of Interfaces for Chemical Transformations and Transport under Confinement”

Luana Pedroza, “Water/mineral interfaces: Structure and Dynamics from Nonlinear Vibrational Spectroscopy and ab initio Molecular Dynamics”

K16 (Wednesday, 8:00)
L16 (Wednesday, 11:15)
P16 (Wednesday, 14:30)

DCP Contributed Sessions

Chemical Physics, L32 (Wednesday, 11:15, room 204A)

Solvation and Nanofludics, R32 (Thursday, 8:00, room 204A)

Surfaces and Adsorbates, V31 (Thursday, 14:30, room 203)