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2012 MRS Fall Meeting Logo2012 MRS Fall Meeting & Exhibit

November 25-30, 2012 | Boston
Meeting Chairs: Chennupati Jagadish, Thomas Lippert, Amit Misra, Eric Stach, Ting Xu

Symposium QQ : Materials Informatics

2012-11-26   Show All Abstracts

Symposium Organizers

Ramamurthy Ramprasad, University of Connecticut
Ram Devanathan, Pacific Northwest National Laboratory
Curt Breneman, Rensselaer Polytechnic Institute
Alexandre Tkatchenko, Fritz-Haber-Institut der Max-Planck-Gesellschaft

Symposium Support

Accelrys, Inc.
American Chemical Society
Schr?dinger
QQ2: Chemical Explorations
Session Chairs
Krishna Rajan
Kim Ferris
Monday PM, November 26, 2012
Hynes, Level 1, Room 111

2:30 AM - *QQ2.01
Stochastic Voyages through Unexplored Chemical Space

David Beratan 1

1Duke University Durham USA

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3:00 AM - QQ2.02
Massive Parallel Replica Exchange for Novel Materials Discovery

Luca M. Ghiringhelli 1 Matthias Scheffler 1

1Fritz Haber Institute of the MPG Berlin Germany

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3:15 AM - QQ2.03
Exploration of the Chemical Space of Polymer Dielectrics with Group 14 Elements

Ghanshyam Pilania 1 Chenchen Wang 1 Ke Wu 2 N. Sukumar 2 3 Curt Breneman 2 R. Ramprasad 1

1Univ. of Connecticut Storrs USA2Rensselaer Polytechnic Institute Troy USA3Shiv Nadar University Dadri India

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3:30 AM - QQ2.04
A Heuristic Approach for the Virtual Design of Polymer Nanocomposites

Bharath Natarajan 1 Michael Krein 2 Yang Li 3 Ke Wu 2 Hua Deng 3 Curt Breneman 2 Cate Brinson 3 Linda Schadler 1

1Rensselaer Polytechnic Institute Troy USA2Rensselaer Polytechnic Institute Troy USA3Northwestern University Troy USA

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3:45 AM - QQ2
Break

4:15 AM - *QQ2.05
Catalysis Informatics

Thomas Bligaard 1

1SLAC National Accelerator Laboratory Menlo Park USA

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4:45 AM - *QQ2.06
Modeling Core/Shell and Alloy Nanoparticles as Oxygen Reduction Catalysts

Graeme Henkelman 1

1University of Texas at Austin Austin USA

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5:15 AM - QQ2.07
Accelerated Design of Metallic Glasses

Logan Ward 1 David Riegner 1 Peter Tsai 2 Katharine Flores 2 Wolfgang Windl 1

1The Ohio State University Columbus USA2Washington University St. Louis USA

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5:30 AM - QQ2.08
Exploration of the Dopant Chemical Space in BaTiO3

Vinit Sharma 1 Ghanshyam Pilania 1 R. Ramprasad 1

1University of Connecticut Storrs USA

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5:45 AM - QQ2.09
Direct First-principles Chemical Potential Calculations of Liquids

Qijun Hong 1 2 Axel van de Walle 2

1CalTech Pasadena USA2Brown University Providence USA

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QQ1: Informatics Overview
Session Chairs
Rampi Ramprasad
Ram Devanathan
Monday AM, November 26, 2012
Hynes, Level 1, Room 111

9:30 AM - *QQ1.01
Materials Informatics: Perspectives from Data Mining Applications

James Chelikowsky 1 2 Yousef Saad 3 Da Gao 3

1University of Texas at Austin Austin USA2University of Texas Austin USA3University of Minnesota Minneapolis USA

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10:00 AM - *QQ1.02
Materials ``Omics'' and BigData

Krishna Rajan 1

1Iowa State University Ames USA

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10:30 AM - QQ1.03
Two Key Challenges in Computational Materials Screening: Theory and Practice

Boris Kozinsky 1

1Bosch Research Cambridge USA

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10:45 AM - QQ1.04
Efficient Construction of Robust Materials Models Using Compressive Sensing and Bayesian Inference

Lance Jacob Nelson 1 Gus L. W. Hart 1 Fei Zhou 2 Vidvuds Ozolins 2

1Brigham Young University Provo USA2UCLA Los Angeles USA

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11:00 AM - QQ1
Break

11:30 AM - *QQ1.05
Finding Renewable Energy Materials Using One Screensaver at a Time: Combinatorial Quantum Chemistry for Organic Photovoltaics

Alan Aspuru-Guzik 1

1Harvard University Cambridge USA

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12:30 PM - QQ1.07
Uncovering the Alloy Genome with High-throughput Model Building

Gus L. W. Hart 1 Lance J. Nelson 1 Fei Zhou 2 Vidvuds Ozolins 2

1Brigham Young University Provo USA2Univ. Californa, Los Angeles Los Angeles USA

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12:45 PM - QQ1.08
Material Ologs as a Mathematically Rigorous Approach to the Building Block Replacement Problem

Tristan Giesa 1 David I. Spivak 2 Markus J. Buehler 1

1MIT Cambridge USA2MIT Cambridge USA

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2012-11-27   Show All Abstracts

Symposium Organizers

Ramamurthy Ramprasad, University of Connecticut
Ram Devanathan, Pacific Northwest National Laboratory
Curt Breneman, Rensselaer Polytechnic Institute
Alexandre Tkatchenko, Fritz-Haber-Institut der Max-Planck-Gesellschaft

Symposium Support

Accelrys, Inc.
American Chemical Society
Schr?dinger
QQ4: High Throughput Screening
Session Chairs
Rampi Ramprasad
Richard Hennig
Tuesday PM, November 27, 2012
Hynes, Level 1, Room 111

2:30 AM - *QQ4.01
Issues with High-throughput First Principles Exploration of Large Chemical Spaces

Gerbrand Ceder 1 Shyue Ping Ong 1 Geoffroy Hautier 3 Anubhav Jain 2

1MIT Cambridge USA2Lawrence Berkeley National Laboratory Berkeley USA3UCL Louvain Louvain Belgium

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3:00 AM - *QQ4.02
Analysis of High-throughput Data from Simplified Models of the Electronic Structure

Ralf Drautz 1

1Ruhr-Universitamp;#228;t Bochum Bochum Germany

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3:30 AM - QQ4.03
Large Scale High Throughput Screening and Chemoinformatic Analysis of Nanoporous Materials for Clean Energy Applications

Thomas Daff 1 Peter Boyd 1 Michael Fernandez 1 Eugene Kadantsev 1 Tom Woo 1

1University of Ottawa Ottawa Canada

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3:45 AM - QQ4.04
High-throughput Solute Interaction for Deformation in Magnesium from First-principles

Dallas R Trinkle 1 Joseph A. Yasi 1 Louis G. Hector 2

1Univ. Illinois, Urbana-Champaign Urbana USA2General Motors Ramp;D Warren USA

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4:00 AM - QQ4
Coffee Break

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4:30 AM - *QQ4.05
The Materials Project and Materials Design through High-throughput First-principles Computations

Kristin Aslaug Persson 1

1LBNL Berkeley USA

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5:00 AM - *QQ4.06
Thermal Transport and Thermodynamical Stability in Novel Materials, and the Challenges for Materials Genome Projects

Nicola Marzari 1 Boris Kozinsky 2 Nicola Bonini 4 Jivtesh Garg 3 Giovanni Pizzi 1 Andrea Cepellotti 1 Marco Fornari 5

1amp;#201;cole Polytechnique Famp;#233;damp;#233;rale de Lausanne Lausanne Switzerland2Robert Bosch RTC Cambridge USA3MIT Cambridge USA4King's College London United Kingdom5Central Michigan University Mount Pleasant USA

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5:30 AM - QQ4.07
First Principles High Throughput Screening of Molecular Conformation Space: From Short to Long Peptide Molecules

Volker Blum 1 Mariana Rossi 1 Matti Ropo 1 Franziska Schubert 1 Carsten Baldauf 1 Sucismita Chutia 1 Matthias Scheffler 1

1Fritz Haber Institute Berlin Germany

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5:45 AM - QQ4.08
Analysis of Governing Factors for Photovoltaic Loss Mechanism of n-CdS/p-CdTe Heterojunction via Multi-way Data Decomposition: Materials Genomic Approach

Changwon Suh 1 David Biagioni 2 1 Rebekah L Graham 1 Wesley B Jones 1 David S Albin 1

1National Renewable Energy Laboratory Golden USA2University of Colorado Boulder USA

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QQ5: Poster Session: Materials Informatics
Session Chairs
Rampi Ramprasad
Ram Devanathan
Alexandre Tkatchenko
Curt Breneman
Tuesday PM, November 27, 2012
Hynes, Level 2, Hall D

9:00 AM - QQ5.01
Automated High-throughput Code and Correlation Visualization

Tam Mayeshiba 2 Thomas Angsten 1 Dane Morgan 1

1University of Wisconsin-Madison Madison USA2University of Wisconsin-Madison Madison USA

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9:00 AM - QQ5.02
On-line System for Evaluating and Managing the Properties of High-energy Molecules

Kwang Yon Kim 1 Sung Kwang Lee 2 Soo Gyeong Cho 3 Ji Young Cha 1 Jae Seong Park 1 Kyoung Tai No 1 4

1Bioinformatics amp; Molecular Design Research Center Seoul Republic of Korea2Hannam University Daejeon Republic of Korea3Agency for Defense Development (ADD) Daejeon Republic of Korea4Yonsei University Seoul Republic of Korea

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9:00 AM - QQ5.03
A Rapid Virtual Screening Method to Derive Novel High Energy Density Molecules: ADD Method-1(2D)

Soo Gyeong Cho 1

1Agency for Defense Development Daejeon Republic of Korea

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9:00 AM - QQ5.04
A Virtual Screening of Various Nitroimidazole Derivatives as High Energy Density Molecules

Soo Gyeong Cho 1

1Agency for Defense Development Daejeon Republic of Korea

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9:00 AM - QQ5.05
How to Find the Candidate Functional Materials in Wet/Dry High-throughput Exploration Process

Kenjiro Fujimoto 1

1Tokyo University of Science Noda Japan

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9:00 AM - QQ5.08
Chemoinformatics Based Webserver Applications to Predict Gas Adsorption Properties in Nanoporous Materials

Michael Fernandez 1 Tom Daff 1 Peter Boyd 1 Eugene Kadantsev 1 Nicholas Trefiak 1 Tom K Woo 1

1University of Ottawa Ottawa Canada

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QQ3: Machine Learning and Numerical Methods
Session Chairs
Alexandre Tkatchenko
Sanguthevar Rajasekaran
Tuesday AM, November 27, 2012
Hynes, Level 1, Room 111

9:30 AM - *QQ3.01
Predicting Electronic Structure Properties by Using Machine Learning in Chemical Compound Space

O. Anatole von Lilienfeld 1

1Argonne National Laboratory Argonne USA

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10:00 AM - *QQ3.02
Computational Techniques for Material Genome

Sanguthevar Rajasekaran 1

1University of Connecticut Storrs USA

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10:30 AM - QQ3.03
Compressive Sensing as a New Paradigm for Model Building

Lance J. Nelson 2 Gus L. W. Hart 2 Fei Zhou 1 Vidvuds Ozolins 1

1University of California, Los Angeles Los Angeles USA2Brigham Young University Provo USA

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10:45 AM - QQ3.04
Machine Learning Algorithms for Deciphering Structural Phase Distribution in Combinatorial Libraries

Gilad Kusne 1 2 Chris Long 3 Xiang Li 1 Vicky Karen 1 Ichiro Takeuchi 2

1NIST Gaithersburg USA2UMD College Park USA3NIST Gaithersburg USA

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11:00 AM - QQ3
Break

11:30 AM - *QQ3.05
A Machine Learning Approach of Atomistic Simulations

Klaus-Robert Mueller 1 2

1TU Berlin Berlin Germany2Korea University Seoul Republic of Korea

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12:00 PM - *QQ3.06
Prediction and Design of Materials from Crystal Structures to Nanocrystal Morphology and Assembly

Richard G. Hennig 1

1Cornell University Ithaca USA

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12:30 PM - QQ3.07
Injecting Computational Thinking into Design of Efficient Organic Solar Cells: Harnessing Cloud and Soft Computing

Olga Wodo 1 Jaroslaw Zola 2 Baskar Ganapathysubramanian 1 2

1Iowa State University Ames USA2Iowa State University Ames USA

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12:45 PM - QQ3.08
Intelligent Data Mining Tool for the Development of Novel Photovoltaic Materials and Devices

Alaeddine Mokri 1 Mahieddine Emziane 1

1Masdar Institute of Science and Technology Abu Dhabi United Arab Emirates

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2012-11-28   Show All Abstracts

Symposium Organizers

Ramamurthy Ramprasad, University of Connecticut
Ram Devanathan, Pacific Northwest National Laboratory
Curt Breneman, Rensselaer Polytechnic Institute
Alexandre Tkatchenko, Fritz-Haber-Institut der Max-Planck-Gesellschaft

Symposium Support

Accelrys, Inc.
American Chemical Society
Schr?dinger
QQ7: Databases, Apps and Numerical Methods II
Session Chairs
Dario Alfe
Christopher Wolverton
Wednesday PM, November 28, 2012
Hynes, Level 1, Room 111

2:30 AM - *QQ7.01
Rational Design of (Nano)materials with the Desired Biological Properties Using Quantitative Structure-property Relationships (QSPR) Modeling

Alex Tropsha 1 Denis Fourches 1

1University of North Carolina Chapel Hill USA

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3:00 AM - QQ7.02
DFT Based Tight-Binding with Environment-Dependent Crystal Field Splittings

Alexander Urban 1 Christian Elsaesser 2 3 Bernd Meyer 1

1Friedrich-Alexander University Erlangen-Nuremberg Erlangen Germany2Fraunhofer Institute for Mechanics of Materials (IWM) Freiburg Germany3Karlsruhe Institute for Technology (KIT) Karlsruhe Germany

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3:15 AM - QQ7.03
The Design, Practice and Use of Materials Informatics Applications

Michael J Doyle 1 George Fitzgerald 2

1Accelrys San Diego USA2Accelrys San Diego USA

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3:30 AM - QQ7.04
Accurate and Efficient High-Dimensional Neural Network Potentials for Atomistic Simulations

Nongnuch Artrith 1 Joerg Behler 1

1Ruhr-Universitamp;#228;t Bochum Bochum Germany

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3:45 AM - QQ7.05
An Adaptive Multilevel Database Method for DFT-based Molecular Dynamics

Michael Shaughnessy 2 Reese Jones 1 Sean Laguna 3 1

1Sandia National Laboratories Livermore USA2Sandia National Laboratories Livemore USA3Harvey Mudd College Claremont USA

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4:00 AM - QQ7.06
Cubic, Double and Layered Perovskites for Single- and Two-photon Water Splitting

Ivano Eligio Castelli 1 Thomas Olsen 1 David Dominik Landis 1 Kristian Sommer Thygesen 1 Karsten Wedel Jacobsen 1

1Technical University of Denmark Kgs. Lyngby Denmark

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QQ6: Databases, Apps, and Numerical Methods I
Session Chairs
Ghanshyam Pilania
Ram Devanathan
Wednesday AM, November 28, 2012
Hynes, Level 1, Room 111

9:30 AM - *QQ6.01
Use of Materials Informatics to Develop a Data-driven Model to Estimate Friction Coefficients

Eric W Bucholz 1 Chang Sung Kong 2 Kellon R Marchman 1 Fang-Ying Li 1 W. Gregory Sawyer 1 Simon R. Phillpot 1 Krishna Rajan 2 Susan B Sinnott 1

1University of Florida Gainesville USA2Iowa State University Ames USA

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10:00 AM - *QQ6.02
Rational Design of Materials Using the Discovery Informatics Framework

Venkat Venkatasubramanian 1

1Columbia University New York USA

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10:30 AM - QQ6.03
Similarity-driven Discovery of Porous Materials for Practical and Industrial Applications

Maciej Haranczyk 1 Richard Luis Martin 1 Thomas Willems 1 Li-Chiang Lin 2 Jihan Kim 1 Joseph Swisher 2 Berend Smit 2 1

1Lawrence Berkeley National Laboratory Berkeley USA2Univeristy of California Berkeley USA

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10:45 AM - QQ6.04
Similarity-Based Informatics in Nanocrystal Energetics

Cetin Kilic 1 Muhammet Ismet Torehan Balta 1

1Gebze Institute of Technology Kocaeli Turkey

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11:00 AM - QQ6
Break

11:30 AM - *QQ6.05
Water Clusters, Ice and Bulk Liquid: Improving Ab Initio Energetics with Quantum Monte Carlo

Dario Alfe 1 Michael J Gillan 1 Fred Manby 3 Michael D. Towler 1 Albert Bartok-Partay 2 Gabor Csanyi 2

1UCL London United Kingdom2Cambridge University Cambridge United Kingdom3Bristol University Bristol United Kingdom

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12:00 PM - *QQ6.06
A Hybrid Computational-experimental Approach for Automated Crystal Structure Solution

Bryce Meredig 1 Chris Wolverton 1

1Northwestern University Evanston USA

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12:30 PM - QQ6.07
SISYPHUS: Package to Achieve Realistic Time-scales in Atomistic Simulations of Materials

Pratyush Tiwary 1 Axel van de Walle 1

1Brown University Providence USA

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12:45 PM - QQ6.08
Automatic Determination of Tight-binding Parameters in Bulk System

Yasuaki Ohtani 1 Takashi Suzuki 1 Takeo Fujiwara 2 Shinya Nishino 2 Susumu Yamamoto 3 Yasunari Zempo 4

1Hulinks Inc. Tokyo Japan2The University of Tokyo Tokyo Japan3Tokyo University of Technology Tokyo Japan4Hosei University Tokyo Japan

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