Program details follow for the October 5-8, 2016 Annual SSRL/LCLS Users' Conference & Workshops.

Wednesday, October 5th

Thursday, October 6th -- Plenary Session (SUSB BUILDING 53)

Friday, October 7th

Saturday, October 8th

- - - - - - - - -

Focused Workshops: Wednesday, October 5th


(Organizers:  Andy Aquila, David Fritz, Georgi Dakovski, Timur Osipov, Bill Schlotter)

Four new scientific instruments are being developed to leverage the high repetition rate LCLS-II FEL sources.  The envisioned instruments will address the LCLS-II Scientific Opportunities and be installed in the LCLS Near Experimental Hall (NEH).  The conceptual design of these instruments and integrated suite of capabilities (detectors, lasers, data systems) will be presented along with exemplary scientific opportunities.  Discussion sessions will be held to solicit user community input to direct the instrument designs.

Mike Dunne, LCLS Director
LCLS-II Instruments Program
David Fritz, LCLS
Paul Emma, LCLS
Plenary Science Talk 1
Flavio Capotondi, Sincrotrone Trieste, Italy
Break 10:10am-10:30am
Plenary Science Talk 2
Tom Devereaux, SIMES Stanford
Optical Pump, Lasers & Timing
Joseph Robinson, LCLS
Gabriella Carini, LCLS
Data Systems
Jana Thayer, LCLS
Timur Osipov
1:00pm-1:30pm   NEH2.1
Georgi Dakovski
Andy Aquila
1:30pm-2:00pm   NEH2.2
Bill Schlotter
Experiments with a Reaction Microscope at the Free-Electron Laser FLASH
Kirsten Schnorr
MPI, Germany
2:00pm-2:30pm   Resonant Inelastic Soft X-ray Scattering: Electronic Structure in Transition Metal Oxides Thin Films and Heterostructure and an Update of the SIX Beamline (NSLS-II)
Valentina Bisogni
Brookhaven National Lab
The First Few Femtoseconds: Using Attosecond Spectroscopy to Understand how Electronic Excitation Leads to Photochemistry
Dane Austin
Imperial College, UK
2:30pm-3:00pm   Case Studies of Elementary Excitations in Cuprates Using Soft X-ray RIXS
Wei-Sheng Lee
Break 3:00pm-3:20pm
Science Talk 3
Peter Zwart
3:20pm-3:50pm   Science Talk 3
Jerry LaRue
Chapman University

Science Talk 4
David Reis
Stanford University

3:50pm-4:20pm   Science Talk 4
Xiaoqian Chen
Brookhaven National Lab
Discussion 4:20pm-5:00pm   Discussion 4:20pm-5:00pm
Summary 5:00pm-5:20pm   Summary 5:00pm-5:20pm



(Organizers:  Ilme Schlichting, Sebastien Boutet)

Originally designed in response to the need to rapidly replenish crystals for data collections at FELs where crystals are typically destroyed after one exposure, serial data collection techniques are now also gaining importance at synchrotron sources to reduce the effects of radiation damage. The workshop brings together experts in the field who present different strategies for HTP serial data collection of soluble and membrane proteins at ambient and cryogenic temperatures at different X-ray sources.

Capture and x-ray diffraction studies of protein microcrystals in a microfluidic trap array
Artem Lyubimov, Stanford University
ROADRUNNER II: High speed fixed target serial crystallography
Alke Meents, DESY, Germany
Fixed target approaches for time and sample efficient serial delivery at Diamond and beyond
Robin Owen, DIAMOND Light Source, UK
In situ serial crystallography of soluble and membrane proteins in the lipid cubic phase
Martin Caffrey, Trinity College Dublin, Ireland
10:20am-10:40am Break
Improving and re-inventing sample delivery for serial and time-resolved crystallography
Dominik Oberthuer, DESY, Germany
High viscosity extrusion for serial crystallography at XFELs and synchrotrons
Gabriela Kovacsova, MPI Heidelberg, Germany
Sample extractor for serial crystallography at XFELs and synchrotron sources
Irimpan Mathews, SSRL
Organized lightning: Electrokinetic injection for serial x-ray crystallography
Raymond Sierra, LCLS



(Organizers:  Hasan DeMirci, Soichi Wakatsuki)

Macromolecules adopt a conformational ensemble of interchanging structural substates to perform their function or interact with partners. The vast majority of the more than 100,000 protein and RNA structures in the Protein Data Bank have been determined with protein crystallography. However, protein or RNA structure alone is often not sufficient to characterize molecular mechanisms or function. To fully understand biological processes, it will be imperative to characterize their dynamics, interactions, their hierarchy in complexes, and their cellular distributions. Discussions may include how synergistic combinations of X-ray diffraction, scattering, coherent imaging, electron microscopy, spectroscopy, X-ray footprinting, and NMR together with computational simulations can reveal a structural basis for conformational dynamics across the multiple scales in time and length.

Hasan DeMirci

Dynamic Structural Biology: awakened and enabled by new sources and complementary methods
Alan Orville
Brookhaven National Laboratory

The Role of the Mediator Complex in Transcription Control
Philip Robinson
Stanford University
Break 10:30am-10:40am
Hybrid approach for structural modeling of biological systems from X-ray free electron laser diffraction patterns
Osamu Miyashita
RIKEN, Japan
Piecing together the Type III Secretion System Puzzle
Natalie Strynadka
University of British Columbia
Lunch 12:00pm-1:00pm
Diffuse X-Ray Scattering to Model the Protein Conformational Ensemble
Mike Wall
Los Alamos National Laboratory
Determining ensembles of structures to characterize protein motion
Bryn Fenwick
The Scripps Research Institute

Computationally characterizing B2AR receptor activation from EPR DEER and SAXS

Rasmus Fonseca
SLAC/Stanford University





(Organizer:  Apurva Mehta)

Solutions to many of the challenges facing us today need discovery of new functional materials, ideally from common, earth-friendly starting materials. Current, mostly Edisonian, paradigm based on serial experimentation takes more than two decades from initiation of a new search to marketplace deployment.  In this workshop we will explore and highlight the current state of a new material discovery paradigm based on close integration of large scale computation, high throughput experimentation and automated “big data” analytics emerging from recent advances in machining learning and artificial intelligence.  This paradigm, ensconced in the Material Genome Initiative, aims to cut the time and cost of discovery of new functional materials and deployment of devices based on them by half.​ 

Introduction to a new paradigm for material discovery
Apurva Mehta
Manufacturability of a material system from numerical point of view
Stefano Curtarolo
Duke University
Jason Hattrick-Simpers
University of South Carolina
Jan Schroers
Yale University
Break 10:30am-10:40am  
High throughput discovery of metal oxide solar fuels materials and recent progress in mapping their phase behavior
John Gregoire

High Throughput Combinatorial Development of Functional Materials and Devices
Jeroen Van Duren

In situ x-ray diagnostics of advanced material processes and the need for rapid data analysis
Jonathan Lee
Lunch 12:25pm-1:20pm  
Jamie Sethian
Lawrence Berkeley National Laboratory
Artificial Intelligence for Materials Research
Stefano Ermon
Stanford University
Bryce Meredig
Break 3:05pm  
Round Table Discussion (or join the Machine Learning Workshop) 3:15pm



(Organizer:  Christopher O'Grady)

This will include a hands-on tutorial demonstrating features of the LCLS data analysis: simpler data access with python, ability to parallelize analysis over hundreds of cores using MPI, and ability to run the same simpler code online and in parallel for realtime analysis of the full 120Hz LCLS shot-rate.

* Recommended prerequisites for full participation:  a laptop computer with X11 graphics and "ssh" software installed (a free version for windows/mac is described here You can use an existing LCLS computer account if you have one, but if you don’t one will be provided.

LCLS Data Analysis
Chris O'Grady, LCLS
LCLS Crystallography Analysis
Chuck Yoon, LCLS


(Organizers:  Ryan Coffee, David Schneider)


We will introduce several projects involving machine learning that the LCLS Data Analysis group and groups at SSRL have been exploring over the past year. There will be a mix of supervised deep learning and unsupervised classification problems. We will discuss building classifiers to predict scientific properties in detector images from training data. There will also be discussion of minimizing the amount of user labeled training data into a machine learning pipeline. We will show the use of a trained classifier to identify features of interest in detector images.

Finally, we will include a large block of time for attendees to present 2-3 slides about their ideas on how to leverage machine learning in their data analysis environment. Please contact the organizers if you would like to show 2-3 slides during this block.

Ryan Coffee, LCLS
Supervised Deep Learning to Sort X-Ray Spectroscopic Data
David Schneider, LCLS
Unsupervised Learning for Classifying Single Particle Images
Chuck Yoon, LCLS
Unsupervised Data Mining in Nanoscale X-Ray Spectro-Microscopic Study of NdFeB Magnet
Yijin Liu, SSRL
User Slides and Round Table Discussions 4:35pm-



Plenary Session Activities: Thursday, October 6th (SUSB Building 053 Panofsky Auditorium)


7:45 Registration in SUSB lobby

8:45-10:10 Plenary Session I - Moderator Richard Sandberg (LCLS UEC Vice Chair, LANL)

8:50  Welcome, Norbert Holtkamp

9:00  LCLS Update, Mike Dunne

9:35  SSRL Update, Kelly Gaffney

10:10 Break - Vendor Exhibits (10 am-5 pm)

10:35-12 Plenary Session II - Moderator Blaine Mooers (SSRL UEC Vice Chair, OUHSC)

10:40 Reclaiming America's Scientific Leadership: What We Must Do, Michael Lubell (CCNY/American Physical Society)

11:00 Science Opportunities for a High Repetition Rate Hard X-ray Laser:  Robert Schoenlein, SLAC LCLS

11:30 Poster Blitz (send slide to Bill Schlotter by October 5)

12-1 Lunch

1-2:15 Plenary Session III - Moderator Eddie Snell (SSRL UEC Chair, HWI)

1:05  Lytle Award Presentation to Makoto Hashimoto (SLAC/SSRL)

1:15  Spicer Award Presentation and Talk by Yijin Liu (SLAC/SSRL):  Multi-Length-Scale & Multi-Dimensional X-ray Microscopy & the related Scientific Data Mining

1:45  Klein Award Presentation and Talk by Trevor Petach (Stanford University):  How does a large electric field change the structure and chemistry of an ionic liquid - solid interface?

2:15  Break - Vendor Exhibits (10 am-5 pm)

2:30-5 Plenary Session IV - Moderator Petra Fromme (LCLS UEC Chair, ASU)

2:30  LCLS & SSRL Users Discussion with Facility Directors

3:30 pm  Time-Resolved Serial Femtosecond Crystallography at the Linac Coherent Light SourceMarius Schmidt, U Wisconsin

4:00 pm  Electrical and Physical Characterization of Nano- and Non-Linear Devices for Future ComputingJohn Paul Strachan, Hewlett Packard Enterprises 

4:30 pm  SSRL: An Essential User Facility for Catalyst Characterization:  Simon Bare, SLAC SSRL 

5:00 User Science Poster Session & Reception



Focused workshops:  Friday, October 7th


(Organizers:  Feng Lin (Virgnia Tech), Yijin Liu (SLAC SSRL)

Synchrotron X-ray characterization techniques, together with the fundamentals of materials chemistry and physics, provide a great momentum to accelerate the advancement of electrochemical energy technologies. Synchrotron X-rays provide a wide distribution of energy that allows for nondestructive probing of materials characteristics with various depth sensitivities through the spectroscopy, scattering, and imaging capabilities. In addition, since X-rays can penetrate relatively thick samples, one can make use of this characteristic to investigate elaborate environments under in operando conditions, such as electrochemical cells. Furthermore, the site specificity of X-ray spectroscopy allows for probing active centers (e.g., electrochemically active elements) during an electrochemical transformation without the interference of surrounding environments. These unique advantages of synchrotron X-rays have enabled refined studies of electrochemical energy materials at a level that was not possible before, at all length and time scales. The goal of this workshop is to bring together a group of scientists to exchange ideas and discuss the frontier of X-ray studies in electrochemical systems.

Welcome & Introductions
Feng Lin, Virgnia Tech
Yijin Liu, SSRL  
Multi-Scale Science in Catalysis: Imaging Catalyst Particles and their Dynamic
Florian Meirer
Utrecht University
Synchrotron Studies of Battery Materials
Marca Doeff
Electrocatalytic hydrogen evolution by nickel-substituted rubredoxin, a model hydrogenase enzyme
Hannah S. Shafaat
Ohio State University
Break 10:30am-11:00am  
Insights into the Roles of Solvents and Ligands in Colloidal Nanoparticles Synthesis: Use of In-Situ SAXS and Kinetic Modeling
Ayman M. Karim
Virginia Tech
Watching earth abundant metal nitride/carbide nanoparticles form and grow with in situ SAXS/WAXS
Chris Cadigan
Colorado School of Mines
Lunch 12:00pm-1:30pm  
Researches on lithium storage mechanisms of layered oxide cathode materials for high energy density lithium-ion batteries
Xiqian Yu
Uncovering mesoscale phase transformations in LiXFePO4 battery electrodes
Yiyang Li
Stanford University
Multi-scale Characterization for Improvement of Electrocatalytic Activity and Durability of Extended Surface Catalysts
Svitlana Pylypenko
Colorado School of Mines
Break 3:00pm-3:30pm  
Exploiting multi-metal interactions of high-efficient 3d metal based electrocatalysts for water oxidation
Xueli (Sherry) Zheng
University of Toronto
Observing Molecular Dynamics of Catalysis at Solid-Liquid Interfaces
Tanja Cuk
University of California, Berkeley
Jiajun Wang



(Organizers:  Simon Bare, Dimosthenis Sokaras, Thomas Kroll, Junko Yano)

This combined workshop between the Joint Center for Artificial Photosynthesis (JCAP) and SSRL focuses on the application of advanced x-ray spectroscopy to studying catalysis in situ or in operando with an emphasis on the electrochemical reduction of carbon dioxide to fuels. There is no presently known catalyst that can facilitate carbon dioxide solar conversion to fuels with high efficiency and selectivity. Achieving controlled catalysis would be a revolutionary scientific achievement that could pave the way to a scalable technology that converts carbon dioxide to liquid fuels with only solar added energy.  The holistic approach integrates theory, synthesis, experimentation and advanced characterization to aid in the discovery of new catalysts and enhance our understanding. This workshop will introduce the aims of JCAP, discuss the applications of theory, highlight recent experiments, and demonstrate the use of synchrotron-based spectroscopic techniques including ambient pressure XPS and high energy resolution fluorescence detection XANES to provide new understanding.

Simon Bare, Dimosthenis  Sokaras, Thomas Kroll, Junko Yano 
Functional systems for solar fuels production
Ian Sharp
Tuning reactivity for improved selectivity in catalysis: Operando X-ray absorption spectroscopy
Kazuhiro Takanabe
In situ and operando characterization of model nanostructured catalysts with tunable activity and selectivity
Beatriz Roldan
Ruhr-Universitat Bochum
Break 10:05am-10:30am (Group Photo at 10:05)  
Towards mastering the design of catalysts for sustainable energy
Yang Shao-Horn
Massachusetts Institute of Technology
Electrochemical interfaces investigated under operating conditions by ambient pressure X-ray photoelectron spectroscopy
Hendrik Bluhm
Operando Characterization of Solid/Liquid Electrochemical Interfaces using Ambient Pressure XPS
Ethan Crumlin
Lunch 11:55pm-1:00pm  
Prospects for ultra-sensitive soft x-ray detection in catalysis
Dennis Nordlund
Ir- and Cu-based (photo)electrodes as studied by operando X-ray absorption spectroscopy
Alessandro Minguzzi
University of Milan
Bimetallic catalyst for CO2 reduction to methanol
Alessandro Gallo
Stanford University

Revealing the dynamics of (photo)electrochemical systems

David Prendergast
LBNL Molecular Foundry

Break 2:50pm-3:15pm  
In situ / operando ultrahigh resolution resonant inelastic soft X-ray scattering
Yoshihisa Harada
University of Tokyo
Well-defined nanocrystals as active catalysts and premier materials for spectroscopic studies of surface processes
Matteo Cargnello
Stanford University
Operando Analyses of Solar Fuels Light Absorbers and Catalysts
Michael Lichterman
In situ studies of nanoporous materials for energy storage and conversion
Michael Bagge-Hansen
Discussion 5:05pm



(Organizer:  Dan DePonte)

At this year¹s sample delivery workshop, we will present a broad overview of current sample delivery methods at FELs and discuss the present and future needs of the user community. There will be brief updates by LCLS and European XFEL Sample Environment Departments as well as talks from representatives of other light sources.

Welcome 8:50am-
Sample Delivery Methods and Instruments at SACLA
Kensuke Tono, RIKEN, Japan
Sample Delivery Techniques at Swiss FEL
Christopher Milne, PSI, Switzerland
LCLS Sample Delivery: Current and Planned User Resources
Daniel DePonte, LCLS
Break 10:30am-10:50am
Inchoate Study of Sample Delivery System for SXFEL
Bo Sun, Chinese Academy of Science
Sample Environment at the European XFEL - day-1 and beyond
Joachim Schulz, European XFEL
Discussion 11:45am-


(Organizers:  Eddie Snell, Thomas Weiss)

Small angle X-ray scattering is a powerful and versatile method for characterizing biological macromolecules and macromolecular assemblies in solution. The increasing demand within the structural biology research community to study larger, more complex and flexible systems and its complementarity with high resolution techniques such as crystallography have boosted the demand for available SAXS beam time. This workshop will highlight recent advances in the applications of SAXS to the structural and functional analysis of biological macromolecules and their assemblies. A short practical session in the afternoon will be offered covering the latest release of the ScAtter data analysis software (space is limited for the data analysis session).

Eddie Snell, Thomas Weiss
Thomas Weiss
Quantifying nucleic acids ensembles with   X-ray Scattering Interferometry
Xuesong Shi
Stanford University
Kelly Lee
University of Washington
Break 10:00am-10:30am  


Robert Rambo
Diamond Lightsource

Evolving factor analysis of chromatography-coupled SAXS data
Nozomi Ando
Princeton University
Intrinsic disorder in proteins: from polyelectrolyte brushes to complex cellular architectures
Peter Chung
University of Chicago
Lunch 12:00pm-1:00pm  

(Contact:  Robert Rambo)

Following the workshop on Small Angle X-ray Scattering (SAXS) for Biological Characterization, we plan to include a hands-on software tutorial session on a SAXS analysis program developed by Rob Rambo (ScAtter). This is in addition to his talk about the theory and methodology behind it. The program offers several unique methods for analysis of protein solution scattering data and thus the tutorial would be generally of interest to the BioSAXS community (space is limited for the data analysis session).


(Organizer:  Bob Schoenlein)

This workshop will discuss recent developments and future opportunities in nonlinear X-ray science. The emphasis will be on identifying the most promising methods and corresponding science applications. While many important advances in experimental methods development for XFELs are made by the scientific user community, through the peer-reviewed proposal process, some key areas of methods development may benefit from a more coordinated or strategic approach, may be beyond the capabilities of an individual group, or not well-suited to the conventional PRP process – particularly methods based on nonlinear X-ray interactions. An important goal of this workshop is to further develop a roadmap for coordinated methods and instrumentation development for LCLS in the area of nonlinear X-ray science, both for the near-term, and keeping in mind the new capabilities provided by LCLS-II with higher repetition rate.

Introduction - LCLS Nonlinear X-ray Science and Advanced Methods Initiative
Robert Schoenlein, LCLS
Phil Bucksbaum, Stanford PULSE
Discussion: 10 minutes
Fast-demagnetization and four wave mixing processes witnessed using FERMI seeded-FEL
Flavio Capotondi,Sincrotrone Trieste, Italy
Discussion: 10 minutes
Shaul Mukamel, UC Irvine
Discussion: 10 minutes
Break 10:05am-10:20am
Spectral control of Kalpha hard x-ray lasers by using intense x-ray matter interaction
Hitoki Yoneda, SACLA
Discussion: 10 minutes
Towards stimulated RIXS in the solid state
Martin Beye, DESY, Germany
Discussion: 10 minutes
Stimulated Hard X-ray Emission Spectroscopy in Manganese Solutions
Thomas Kroll, Stanford PULSE
Discussion: 10 minutes
Closing Remarks and General Discussion
Adjourn: 12:15pm


(Organizers:  Sebastian Doniach, Gundolf Schenk)

Exploiting the high brilliance and fast repetition rate of short pulses at xFELs produces a new set of problems for extraction of structural features from scattering data for biomolecules and nanoparticles. Making sense of the terabytes of data also requires efficient algorithms that are able to robustly extract signal and remove artifacts from heterogeneous sources of background. The aim of this workshop is to bring together expertise and exchange ideas in this rapidly growing field. Invited Speakers:  Jeffrey Donatelli (Berkeley Lab), Artem Lyubimov (Stanford U), Ivan Vartaniants (DESY), Shenglan Qiao (Stanford U), Adrian Mancuso (European XFEL),

Introduction 1:00pm-1:05pm
TJ Lane, LCLS 1:05pm-1:35pm
Jeffrey Donatelli, UC Berkeley 1:35pm-2:05pm
Artem Lyubimov, Stanford University 2:05pm-2:35pm
Break 2:35pm-2:50pm
Shenglan Qiao, Stanford University 2:50pm-3:20pm
Adrian Mancuso, European XFEL 3:20pm-3:50pm


(Organizer:  Alan Fry)

The science reach of LCLS-II will be enhanced by improved timing and synchronization between the x-ray beam and optical lasers used in pump/probe experiments, from few-femtosecond to eventually attosecond resolution. The conventional approach to precision timing is to create a stabilized timing backbone, either RF or optical, and then synchronize the accelerator, seed laser and experiment lasers to that backbone. This workshop aims to document the state-of-the-art in timing and synchronization technology, to identify pathways for development of this technology into a 24/7 facility-level of engineering maturity for LCLS-II, and to identify promising R&D efforts that will expand beyond the current state of art. For the most precise relative timing, x-ray/optical cross-correlation techniques must be implemented. An overview of current techniques and results will be discussed, as well as current R&D efforts to scale to the higher beam-rates of LCLS-II.

Introduction 1:00pm-1:05pm

Overview of Science Drivers for High-Precision Timing in LCLS-II
Robert Schoenlein, LCLS

Overview of LCLS/LCLS-II Timing Systems
Josef Frisch, TID
Requirements for Timing Systems for LCLS Experimental Operations
Mike Glownia, LCLS
Overview of X-Ray/Optical Cross-Correlation Techniques and R&D
Ryan Coffee, LCLS
Break 3:05pm-3:30pm
Timing of Optical Lasers at FERMI
Miltcho Danailov, Elettra Sincrotrone Trieste, Italy
Commercial Fiber-Based Timing & Synchronization System
Franz Kaertner, DESY, Germany


Saturday, October 8th


Young Investigators Session Organized by BioXFEL (Building 051 Kavli Auditorium)

(Organizer:  Bill Bauer)

This separate, independent half-day session is being organized by the BioXFEL group but it is open to all users' meeting graduate students, postdocs, and young scientists to facilitate peer-to-peer networking and multi-disciplinary interactions. The session will include a Scientific Career Discussion panel and a BioXFEL Education Program Renewal Planning Session. A tour of LCLS beam lines is planned. Please register to join this session (check the box for this session during the registration process). There is no cost to join this additional session.

BioXFEL Education Program Planning Session for BioXFEL Scholars
Scientific Career Discussion Panel - Primarily focused on pursuing careers in areas outside of traditional academia. This Career Discussion Panel will include individuals who have recently made a transition from a traditional academic career pathway into an alternative scientific career. The panelists will be asked to include some personal testaments on their progression and will answer questions about their experiences. Panelists will be familiar with our science and currently hold positions at well-known companies. A list of panelists will be posted once they have been confirmed.
11am-12:00pm  A guided tour of the LCLS beamlines is planned. If you would like to participate, please register for the meeting and select the BioXFEL Session option. Tours are subject to availability and security protocols.

Please contact info@bioxfel with any questions.



PULSE Institute 10 Year Anniversary Symposium (SUSB Building 053 Panofsky Auditorium)

The PULSE Institute will celebrate its 10 year anniversary with a symposium on Saturday, October 8th (directly following the LCLS/SSRL User Meeting), featuring presentations on recent advances and future directions for ultrafast science. For more information, contact James Cryan, Thomas Jacob Arcangelo Wolf, or Amy Cordones-Hahn.


Events will be held at SLAC National Accelerator Laboratory, 2575 Sand Hill Road, Menlo Park, CA, USA.Joh