Meetings & Events

 

2014 MRS Fall Meeting Logo2014 MRS Fall Meeting & Exhibit

November 30-December 5, 2014 | Boston
Meeting Chairs: Husam N. Alshareef, Amit Goyal, Gerardo Morell, José A. Varela, In Kyeong Yoo

Symposium SS : Informatics and Genomics for Materials Development

2014-12-01   Show All Abstracts

Symposium Organizers

Ram Devanathan, Pacific Northwest National Laboratory
Avinash Dongare, University of Connecticut
Claudia Draxl, Humboldt University
Kristin Persson, Lawrence Berkeley National Laboratory
SS3: Data Veracity and Analysis
Session Chairs
Claudia Draxl
Ramamurthy Ramprasad
Monday PM, December 01, 2014
Hynes, Level 1, Room 105

2:30 AM - *SS3.01
Big Data of Materials Science from First Principles -- Critical Next Steps

Matthias Scheffler 1

1Fritz Haber Institute of Max Planck Society Berlin Germany

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3:00 AM - SS3.02
Cheminformatics and Topological Descriptor Based Virtual Screening for Organic Electronic Materials

H. Shaun Kwak 1 Alexander Goldberg 2 Jacob Gavartin 3 David J. Giesen 4 Thomas F. Hughes 4 Yixiang Cao 4 Woody Sherman 1 Mathew D. Halls 2

1Schrodinger, Inc. Cambridge USA2Schrodinger, Inc. San Diego USA3Schrodinger, Inc. Camberley United Kingdom4Schrodinger, Inc. New York USA

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3:15 AM - SS3.03
Evolutionary Algorithm Search for Global Minimum Structures of Au Nano-Clusters

Alper Kinaci 1 Badri Narayanan 1 Michael J. Davis 2 Stephen K. Gray 1 Subramanian Sankaranarayanan 1 Maria K. Chan 1

1Argonne National Laboratory Lemont USA2Argonne National Laboratory Lemont USA

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3:30 AM - SS3.04
Graph Theory For Mapping Pathways For Alloy Design

Srikant Srinivasan 1 Scott Broderick 1 Krishna Rajan 1

1Iowa State University Ames USA

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3:45 AM - SS3.05
An Informatics-Based Approach Towards Autonomous Experimentation in Materials Research

Michael Krein 1 Jason Poleski 1 Shashishekar Adiga 1 Rick Barto 1 Benji Maruyama 2 Pavel Nikolaev 2 3 Daylond Hooper 5 4

1Lockheed Martin Advanced Technology Laboratories Cherry Hill USA2Air Force Research Laboratory Wright-Patterson Air Force Base USA3UES Inc. Dayton USA4Infoscitex Corporation Dayton USA5711th Human Performance Wing Wright-Patterson Air Force Base USA

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4:00 AM -
Break

SS4: Screening Using First Principles and Atomistic Simulations
Session Chairs
Ram Devanathan
Emily Ryan
Monday PM, December 01, 2014
Hynes, Level 1, Room 105

4:30 AM - *SS4.01
Rational Design of Polymer Dielectrics

Rampi Ramprasad 1

1University of Connecticut Storrs USA

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5:00 AM - *SS4.02
Computational Spectroscopy of Heterogeneous Interfaces

Giulia Galli 1

1University of Chicago Chicago USA

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5:30 AM - SS4.03
Ab Initio Prediction of the Material with Highest Known Melting Point

Qijun Hong 2 1 Axel van de Walle 2

1CalTech Providence USA2Brown University Providence USA

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5:45 AM - SS4.04
Efficient Materials Exploration Based on Systematic Density-Functional Calculations and Machine Learning Techniques

Isao Tanaka 1 Atsuto Seko 1 Yukinori Koyama 1 Atsushi Togo 1

1Kyoto University Kyoto Japan

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SS1: Building Materials Databases
Session Chairs
Kristin Persson
Anubhav Jain
Monday AM, December 01, 2014
Hynes, Level 1, Room 105

9:30 AM - *SS1.01
Catalysis Data Warehouse

Jens Hummelshoj 1 2 Zaoshi Yuan 1 2 Thomas Bligaard 1 2 Jens Namp;#248;rskov 1 2

1SLAC National Accelerator Laboratory Menlo Park USA2Stanford University Palo Alto USA

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10:00 AM - SS1.02
Accelerated Computational Materials Discovery with the Open-Source AiiDA Platform

Giovanni Pizzi 2 Andrea Cepellotti 2 Riccardo Sabatini 2 Nicola Marzari 2 Boris Kozinsky 1

1Bosch Research Waban USA2EPFL Lausanne Switzerland

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10:15 AM - SS1.03
Materials Genomic Approach for the Discovery of Small Molecules for Aqueous Flow Batteries

Changwon Suh 1 Sueleyman Er 1 Alan Aspuru-Guzik 1

1Harvard University Cambridge USA

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10:30 AM - SS1.04
High-Throughput Experimental Measurements of Materials Property Data for Establishment of Reliable Materials Databases

Ji-Cheng Zhao 1

1The Ohio State University Columbus USA

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10:45 AM - SS1.05
High-Throughput Quantification of Small Molecules Incorporated in Inorganic Single Crystals

David Christopher Green 1 Johannes Ihli 1 Christopher J. Empson 1 Samantha Y. Chong 2 Fiona C. Meldrum 1

1University of Leeds Leeds United Kingdom2University of Liverpool Liverpool United Kingdom

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11:00 AM -
Break

SS2: Data Driven Discovery
Session Chairs
Avinash Dongare
Jens Hummelshoj
Monday AM, December 01, 2014
Hynes, Level 1, Room 105

11:30 AM - *SS2.01
The Materials Project: An Electronic Structure Database and Its Application to Materials Informatics

Anubhav Jain 1 Shyue Ping Ong 2 Geoffroy Hautier 3 Wei Chen 1 William Davidson Richards 4 Stephen Dacek 4 Shreyas Cholia 1 Dan Gunter 1 David Skinner 1 Gerbrand Ceder 4 Kristin Persson 1

1Lawrence Berkeley National Laboratory Berkeley USA2UC San Diego La Jolla USA3Universite catholique de Louvain Louvain-la-Neuve Belgium4Massachusetts Institute of Technology Cambridge USA

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12:00 PM - SS2.02
Identifying Novel Electrolytes for the Suppression of Dendrites in Metal Air Batteries through Materials Informatics

Emily M Ryan 1 Tatiana Sokolinski 1 Jinwang Tan 1 Kim Ferris 2

1Boston University Boston USA2Pacific Northwest National Laboratory Richland USA

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12:15 PM - SS2.03
Scintillator Discovery via Materials ldquo;Omicsrdquo;

Amrita Mishra 1 Scott Broderick 1 Srikant Srinivasan 1 Kevin Kim 1 Krishna Rajan 1

1Iowa State University Ames USA

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12:30 PM - SS2.04
Designing Organotin Polymers For Energy Storage Applications

Huan Doan Tran 1 Arun Mannodi-Kanakkithodi 1 Vinit Sharma 1 Rampi Ramprasad 1

1University of Connecticut Storrs USA

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12:45 PM - SS2.05
Ab Initio High-Throughput Approach for Discovery of Stable Transition Metal Oxides for Solar Energy Capture and Conversion

Qimin Yan 1 2 Wei Chen 3 Jie Yu 4 Paul Newhouse 5 Slobodan Mitrovic 5 John Gregoire 5 Kristin Persson 3 Jeffery B Neaton 1 2

1Lawrence Berkeley National Laboratory Berkeley USA2University of California at Berkeley Berkeley USA3Lawrence Berkeley National Laboratory Berkeley USA4Lawrence Berkeley National Laboratory Berkeley USA5Calif. Inst. of Technology Pasadena USA

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2014-12-02   Show All Abstracts

Symposium Organizers

Ram Devanathan, Pacific Northwest National Laboratory
Avinash Dongare, University of Connecticut
Claudia Draxl, Humboldt University
Kristin Persson, Lawrence Berkeley National Laboratory
SS7: Sampling and Model Order Reduction
Session Chairs
Kristin Persson
Gilad Kusne
Tuesday PM, December 02, 2014
Hynes, Level 1, Room 105

2:30 AM - SS7.01
Compressive Sensing Lattice Dynamics: A First-Principles Approach to Thermal Transport in Solids

Fei Zhou 2 Weston Nielson 1 Yi Xia 1 Vidvuds Ozolins 1

1UCLA Los Angeles USA2Lawrence Livermore National Laboratory Livermore USA

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3:00 AM - SS7.02
Accelerated Sampling of Self-Assembly Systems Using Machine Learning

Andrew W Long 1 Andrew L Ferguson 1

1University of Illinois at Urbana-Champaign Urbana USA

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3:15 AM - SS7.03
Demonstration of Bayesian Inference for Parameter Estimation in Materials Research

Raghav Aggarwal 1 Youssef Marzouk 2 Michael Demkowicz 3

1Massachusetts Institute of Technology Cambridge USA2Massachusetts Institute of Technology Cambridge USA3Massachusetts Institute of Technology Cambridge USA

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3:30 AM - SS7.04
Atomic Scale Investigation of Ni3AlX Alloys Using a Combined First-Principles and Statistical Learning Approach

Aakash Kumar 1 Scott R. Broderick 2 Aleksandr Chernatynskiy 1 Adedapo Oni 3 James M. LeBeau 3 Krishna Rajan 2 Simon Phillpot 1 Susan B. Sinnott 1

1University of Florida Gainesville USA2Iowa State University Ames USA3North Carolina State University Raleigh USA

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3:45 AM - SS7.05
Organic Polymer Dielectrics Search via First Principles Computations and Machine Learning

Arun Kumar Mannodi-Kanakkithodi 1 Ramamurthy Ramprasad 1

1University of Connecticut Storrs USA

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4:00 AM -
Break

SS8: Machine Learning
Session Chairs
Avinash Dongare
Ghanshyam Pilania
Tuesday PM, December 02, 2014
Hynes, Level 1, Room 105

4:30 AM - SS8.01
Hyperspectral Machine Learning Methods for High Throughput Analysis of Combinatorial Library Data

A. Gilad Kusne 2 3 Tieren Gao 3 Apurva Mehta 4 Stefano Curtarolo 1 Matthew Kramer 5 Ichiro Takeuchi 3

1Duke University Durham USA2NIST Gaithersburg USA3University of Maryland College Park USA4Stanford Linear Accelerator Menlo Park USA5Ames Laboratory Ames USA

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4:45 AM - SS8.02
Improvements on the Training of Neural Networks in Reproducing Complex Potential Energy Landscapes

Brad Malone 1 Ekin D. Cubuk 1 Efthimios Kaxiras 1 2

1Harvard University Jamaica Plain USA2Harvard University Cambridge USA

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5:00 AM - SS8.03
Structural Descriptors for Hole Traps in Hydrogenated Amorphous and Nanocrystalline Silicon Revealed through Machine Learning

Tim Mueller 1 Eric Johlin 2 Jeffrey C. Grossman 2

1Johns Hopkins University Baltimore USA2Massachusetts Institute of Technology Cambridge USA

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5:15 AM - SS8.04
A Decision Theoretic Framework for Materials Selection in the Presence of Uncertainty

Ganesh Ram Santhanam 1 Pallavi Dubey 1 Srikant Srinivasan 1 Scott Broderick 1 Krishna Rajan 1

1Iowa State University Ames USA

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5:30 AM - SS8.05
Identifying Amorphous Defects Using Machine Learning

Ekin Dogus Cubuk 2 Samuel Stern Schoenholz 1 Andrea Liu 1 Efthimios Kaxiras 2

1University of Pennsylvania Philadelphia USA2Harvard University Cambridge USA

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5:45 AM - SS8.06
Optimal Dopant Selection via a Rational Screening Process: The Example of Water Splitting with Ceria

Venkatesh Botu 1 Steven Suib 1 Rampi Ramprasad 1

1University of Connecticut Storrs USA

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SS5: Multiscale Modeling
Session Chairs
Claudia Draxl
Simon Phillpot
Tuesday AM, December 02, 2014
Hynes, Level 1, Room 105

10:00 AM - *SS5.02
A Numerical and Computational Framework for Hierarchical Multi-Scale/Multi-Physics Simulations

Jaroslaw Knap 1 Oleg Borodin 1 Carrie E. Spear 1 Kenneth W. Leiter 1 David A. Powell 1 Richard C. Becker 1

1Army Research Laboratory Aberdeen Proving Ground USA

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10:30 AM - SS5.03
A Novel Computational Method for Exploring Configurational Space of Material Interfaces

Jakub W. Kaminski 1 Christian Ratsch 2

1University of California Los Angeles Los Angeles USA2Institute for Pure and Applied Mathematics, University of California Los Angeles Los Angeles USA

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10:45 AM - SS5.04
A Hybrid Modeling Approach for Establishing Energy-Mediated Processing-Structure Relationship of Polymer Nanocomposites

Xiaolin Li 1 Irene Hassinger 2 Hongyi Xu 1 Linda Schalder 2 Cate Brinson 1 3 Wei Chen 1

1Northwestern University Evanston USA2Rensselaer Polytechnic Institute Troy USA3Northwestern University Evanston USA

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11:00 AM -
Break

SS6: Molecular Dynamics and Coarse Graining
Session Chairs
Ram Devanathan
Oleg Borodin
Tuesday AM, December 02, 2014
Hynes, Level 1, Room 105

11:30 AM - *SS6.01
Reactive Molecular Dynamics Simulations, Data Analytics and Visualization

Priya Vashishta 3 Rajiv K. Kalia 3 Aiichiro Nakano 3 Ying Li 3 Ken-ichi Nomura 3 Adarsh Shekhar 3 Fuyuki Shimojo 2 Kohei Shimamura 2 Manaschai Kunaseth 1

1National Nanotechnology Center Pathumthani Thailand2Kumamoto University Kumamoto Japan3University of Southern California Los Angeles USA

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12:00 PM - *SS6.02
Simulation of Complex Materials Structures with Charge Optimized Many-Body (COMB) Potentials

Simon Robert Phillpot 1 Yangzhong Li 1 Mark J Noordhoek 1 Tzu-Ray Shan 2 Susan Sinnott 1

1University of Florida Gainesville USA2Sandia National Laboratories Albuquerque USA

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12:30 PM - SS6.03
Composition and Activity of Electrocatalytic Nanoalloys in Aqueous Solvents: A Combination of DFT and High-Dimensional Neural Network Potentials

Nongnuch Artrith 1 Alexie M. Kolpak 1

1Massachusetts Institute of Technology Cambridge USA

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12:45 PM - SS6.04
Self-Assembly of Polyeletrolyte Block Copolymers Using Dissipative Particle Dynamics with an Implicit Solvent Ionic Strength (ISIS) Method

Yaroslava G Yingling 1 Nan K Li 1 Willaim H Fuss 1

1North Carolina State University Raleigh USA

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