DCP Focus Symposia at the March Meeting 2018

Focus Session Topics

1. Self-assembly of nano-structured, macromolecular, and nano-porous materials

Michael Grünwald, Assistant Prof, (University of Utah)
Jim De Yoreo, Chief Scientist (PNNL) and Affiliate Prof. (University of Washington)

This symposium will bring together experimental and theoretical researchers focused on understanding different mechanisms and interactions that drive the formation of a wide range of complex materials from atomistic and molecular crystals to nanoparticle superlattices and supramolecular assemblies. Sessions of this focus topic will address fundamental questions of materials design and assembly: What roles do non-classical nucleation mechanisms play in structure formation? What is the true cluster distribution and associated free energy landscape leading to nucleation? What selects for speciation pathways in building complex lattices? How can interactions between building blocks be designed to yield desired target structures? How can functional and highly crystalline structures be achieved in the synthesis of porous materials?

Invited Speakers (10):

Mechanisms of structure formation
Alex van Driessche (Grenoble)
Valeria Molinero (University of Utah)
Chris Mundy (PNNL)

Controlling the interactions that lead to complex nano-materials
Kristin Fichthorn (Penn State)
Dmitri Talapin (University of Chicago)
Ulrich Wiesner (Cornell)

Self-assembly of nano-porous materials from solution
William Dichtel (Northwestern)
Jeff Rimer (Northwestern)

Supramolecular self-assembly
Steve Whitelam (Molecular Foundry, LBNL)
Vinny Manoharan (Harvard University)

DCP poster for Focus Symposia at March Meeting 2018

2. Supported nano-clusters as highly-tunable interfaces for chemistry

Anastassia N. Alexandrova (University of California, Los Angeles)
Michael White (Brookhaven National Laboratory and Stony Brook University)

The session will be shaped around the theme of tuning clusters in all ways to which they are sensitive, such as size and composition, nature of the support, and nature of the environment (temperature, pressure, electric potential, irradiation) for manipulating their chemical properties. Probing cluster-based interfaces with state-of-the-art theoretical and experimental methods is emphasized. The contributions that probe the morphological heterogeneity, fluxionality, and dynamical nature of the cluster-based interfaces are particularly welcome. We aim for a dialogue centered on the contrast between the ensemble nature of such interfaces, and the single site insight.

Invited speakers (11):

Stefano Fabris (University of Trieste, Italy)
Tetsuya Taketsugu (Hokkaido University, Japan)
Gianfranco Pacchioni (Università degli Studi di Milano-Bicocca, Italy)
Uzi Landman (Georgia Tech, USA)
Phlippe Sautet (UCLA, UCLA)

Beatriz Roldan Cuenya (Fritz-Haber Institute of the Max Planck Society, Berlin, Germany)
Scott Anderson (University of Utah, USA)
Phillip Christopher (UC Riverside, USA)
Yoshihide Watanabe (TOYOTA Central R&D Labs. Inc., Japan)
Stefan Vajda (Argonne National Laboratory and Yale University, USA)
Ueli Heiz (Technical University of Munich, Germany)

3. Strong light‐matter coupling: Enhanced spectroscopy, modified molecular dynamics and altered chemical reactions

Felipe Herrera, Universidad de Santiago de Chile (USACH)
Jeff Owrutsky, Naval Research Laboratory (NRL)

The session will highlight recent breakthroughs in the field of strong coupling between confined electromagnetic fields and electronic or vibrational transitions, the fundamentals of molecule-light interaction in microcavities and plasmonic nanostructures, and applications. Emphasis will be given to emerging theoretical and experimental studies of surface-enhanced optical and terahertz molecular spectroscopy, cavity-induced modifications of energy and charge transfer processes, and polariton photodynamics in molecular systems.

Invited Speakers (11):

Harry Atwater, Caltech
Jeremy J. Baumberg, Cambridge
Thomas Ebbesen, Strausbourg
Timur Shegai, Chalmers University
James V. Coe, Ohio State
Naomi Halas, Rice
Christian Huck, Heidelberg
Johannes Feist, Autonoma Madrid
Shaul Mukamel, UC Irvine
Frank Spano, Temple
Joel Yuen-Zhou, UCSD

4. Excited States and Non-adiabatic Dynamics in Molecular Systems

Laura Gagliardi, University of Minnesota
Toru Shiozaki, Northwestern University

The aim of the symposium is to bring together world experts on electronic structure theories and nonadiabatic dynamics to discuss state-of-the-art research on photochemical dynamics and future directions of these fields.

Invited Speakers (10):

Electronic Structure (ES)
Dynamics (DY)

Leticia Gonzalez (Vienna), ES/DY
Igor Schapiro (Jerusalem), DY
Tim Berkelbach (U Chicago), DY
Eric Neuscamman (Berkeley), ES
Filipe Furche (UCI), ES
Joe Sobotnik (U Penn), DY
Anna Krylov (USC), ES
Roland Lindh (Sweden), ES
Irene Burghardt (Germany), DY
Donald Truhlar (Minnesota) DY

5. Developments of DFT from Quantum to Statistical Mechanics

Jianzhong Wu, University of California at Riverside
Kieron Burke, University of California at Irvine

This focus session aims to provide a synergistic platform to stimulate discussions and exchange new ideas among researchers from all camps of density functional theory (DFT). We welcome contributions in recent developments including not only the traditional Kohn-Sham methods but also those related to density matrix functionals, thermal DFT, joint DFT, various forms of classical DFT, and time-dependent or dynamic extensions.

Invited speakers (11):

Andrew Archer, Loughborough University
T. A. Arias, Cornell University
Daniel Borgis, Ecole Normale Supérieure de Paris
Bob Evans, University of Bristol
Dirk Gillespie, Rush Medical College
E.K.U. Gross, Max Planck Institute of Microstructure Physics
Hartmut Löwen, Heinrich-Heine-Universität Düsseldorf
Neepa T. Maitra, City University of New York
Thomas F. Miller, III, California Institute of Technology
Mike Payne, University of Cambridge
Weitao Yang, Duke University

6. Journal of Chemical Physics Editors’ Choice invited session

Organizer: Scott L Anderson

Anatoly I. Frenkel, Stony Brook University
Advances in nanoparticle structure characterization by X-ray absorption spectroscopy

Gregory K. Schenter, Pacific Northwest National Lab
Mass density fluctuations in quantum and classical descriptions of liquid water

Hendrik Bluhm, Lawrence Berkeley National Laboratory
Reversed interfacial fractionation of carbonate and bicarbonate evidenced by X-ray photoemission spectroscopy

Gregory A. Voth, University of Chicago
IR spectral assignments for the hydrated excess proton in liquid water

Annabella Selloni, Princeton University, USA
Photocatalysis on metal oxides: insights from simulations