Computational Materials Discovery and Design - Materials for Catalysis

Presentations

• First-principles data-driven discovery of transition metal oxides for artificial photosynthesis

  COFFEE_KLATCH · Invited

  March 15, 2016, 2:30 PM – March 15, 2016, 3:06 PM

  Authors

  • Qimin Yan

    • Lawrence Berkeley National Laboratory
    • Molecular Foundry, Lawrence Berkeley National Laboratory; Department of Physics, University of California, Berkeley

  View abstract →

• Computational Nano-materials Design for Spinodal Nanotechnology as a New Class of Bottom-up Nanotechnology

  ORAL

  March 15, 2016, 3:06 PM – March 15, 2016, 3:18 PM

  Authors

  • Hiroshi Katayama-Yoshida

    • Graduate School of Engineering Science, Osaka University

  • Tetsuya Fukushima

    • Graduate School of Engineering Science, Osaka University

  • Kazunori Sato

    • Graduate School of Engineering, Osaka University

  View abstract →

• Simulation of Photo-isomerization of Functionalized Azobenzene Derivatives

  ORAL

  March 15, 2016, 3:18 PM – March 15, 2016, 3:30 PM

  Authors

  • Pedram Tavazohi

    • West Virginia Univ

  • Zachary Herberger

    • West Virginia Univ

  • James P. Lewis

    • West Virginia University
    • West Virginia Univ

  View abstract →

• Computational Design of Metal--Organic Frameworks with High Methane Deliverable Capacity

  ORAL

  March 15, 2016, 3:30 PM – March 15, 2016, 3:42 PM

  Authors

  • Yi Bao

    • Rice University

  • Richard Martin

    • Lawrence Berkeley National Laboratory

  • Cory Simon

    • University of California, Berkeley

  • Maciej Haranczyk

    • Lawrence Berkeley National Laboratory

  • Berend Smit

    • University of California, Berkeley

  • Michael Deem

    • Rice University

  View abstract →

• Computational design of materials for solar hydrogen generation

  COFFEE_KLATCH · Invited

  March 15, 2016, 3:42 PM – March 15, 2016, 4:18 PM

  Authors

  • Naoto Umezawa

    • National Institute for Materials Science

  View abstract →

• Understanding and controlling the water stability of MOF-74

  ORAL

  March 15, 2016, 4:18 PM – March 15, 2016, 4:30 PM

  Authors

  • Sebastian Zuluaga

    • Wake Forest University

  • Erika Fuentes

    • University of Texas at Dallas

  • Kui Tan

    • University of Texas at Dallas

  • Feng Xu

    • Rutgers University

  • Jing Li

    • Rutgers University

  • Yves Chabal

    • University of Texas at Dallas

  • Timo Thonhauser

    • Wake Forest University
    • Wake Forest Univ

  View abstract →

• High-throughput discovery of electrochemically stable photocatalysts for oxygen evolution.

  ORAL

  March 15, 2016, 4:30 PM – March 15, 2016, 4:42 PM

  Authors

  • Jie Yu

    • JCAP, Lawrence Berkeley National Laboratory

  • Qimin Yan

    • Lawrence Berkeley National Laboratory
    • Molecular Foundry, Lawrence Berkeley National Laboratory; Department of Physics, University of California, Berkeley

  • Wei Chen

    • Lawrence Berkeley National Laboratory

  • Anubhav Jain

    • Lawrence Berkeley National Laboratory

  • John Gregoire

    • JCAP, California Institute of Technology

  • Jeffrey Neaton

    • University of California, Berkeley; Lawrence Berkeley National Laboratory
    • Lawrence Berkeley Natl Lab/UC Berkeley
    • Physics Department, UC Berkeley, The Molecular Foundry, LBNL \& Kavli Energy NanoSciences Institute at Berkeley, Berkeley, CA
    • Molecular Foundry, Lawrence Berkeley National Lab; Department of Physics, University of California Berkeley; Kavli Energy NanoSciences Insitute
    • Molecular Foundry, LBNL; Dept. of Physics, UC Berkeley; Kavli ENSI
    • UC Berkeley; Molecular Foundry, LBNL; Kavli Energy Nanosciences Institute at Berkeley
    • Dept. of Physics, UC Berkeley \& Lawrence Berkeley National Lab (USA)
    • Molecular Foundry, LBNL, Dept. of Physics, UC-Berkeley and Kavli ESNI at Berkeley
    • Molecular Foundry, Lawrence Berkeley National Laboratory
    • Physics Department, UC Berkeley; Molecular Foundry, Lawrence Berkeley National Lab; Kavli Energy NanoSciences Institute at Berkeley

  • Kristin Persson

    • EETD, Lawrence Berkeley National Laboratory

  View abstract →

• Rational Co-Design of Polymer Dielectrics for Energy Storage

  ORAL

  March 15, 2016, 4:42 PM – March 15, 2016, 4:54 PM

  Authors

  • Arun Mannodi-Kanakkithodi

    • University of Connecticut

  • Huan Tran

    • University of Connecticut, Institute of Materials Science
    • University of Connecticut

  • Ghanshyam Pilania

    • Los Alamos National Laboratory

  • Turab Lookman

    • Theoretical Division, Los Alamos National Laboratory, Los Alamos, NM 87545, USA
    • Los Alamos National Laboratory
    • Los Alamos Natl Lab

  • Rampi Ramprasad

    • University of Connecticut

  View abstract →

• \textbf{Simulated synthesis of lithium manganese oxide nanostructures and their characterisation.}

  ORAL

  March 15, 2016, 4:54 PM – March 15, 2016, 5:06 PM

  Authors

  • Phuti Ngoepe

    • University of Limpopo, Sovenga, 0727, South Africa.

  • Sylvia Ledwaba

    • University of Limpopo, Sovenga, 0727, South Africa.

  • Dean Sayle

    • University of Kent, Canterbury, CT2 7NZ, UK

  View abstract →

• Study of Hydrogen Adsorption in Titanium, Nickel and Pd Cluster Supported on Graphene Monovacancies

  ORAL

  March 15, 2016, 5:06 PM – March 15, 2016, 5:18 PM

  Authors

  • Carlos Manuel Ramos Castillo

    • Departament of Applied Physics Centro de Investigacion y Estudios Avanzados del Instituto Politecnico Nacional, Mexico
    • Departement of applied physics centro de investigacion y de estudios avanzados del instituto politecnico nacional

  • Romeo de Coss Gómez

    • Departament of Applied Physics Centro de Investigacion y Estudios Avanzados del Instituto Politecnico Nacional, Mexico
    • Departement of applied physics centro de investigacion y de estudios avanzados del instituto politecnico nacional
    • Centro de Investigación y de Estudios Avanzados del IPN

  • Jose Ulises Reveles

    • Departament of Applied Physics Virgina Commonwealth University , VA USA

  View abstract →

• Using Cluster Expansions to Model Diffusion in Pt-Ni Nanoparticles

  ORAL

  March 15, 2016, 5:18 PM – March 15, 2016, 5:30 PM

  Authors

  • Thomas Nilson

    • Johns Hopkins Univ

  • Tim Mueller

    • Johns Hopkins Univ

  • Liang Cao

    • Johns Hopkins Univ

  View abstract →