Symposium TC1-In Silico Materials Chemistry

Materials chemistry has been one of the fastest growing areas of materials research in the past decade. This is driven by the urgent need for materials discovery for renewable energy, clean environment, and biomedical applications. Understanding structure-property relationships is fundamental to the chemistry of materials and key to realizing materials’ functions. Advances in theoretical understanding, algorithms and computational power are enabling computational tools to play an increasing role in materials discovery, development and optimization. For example, recently developed data mining techniques and genetic algorithms enable the “virtual synthesis” of novel materials, with their properties being predicted on a computer before ever being synthesized in a laboratory. This is the central thesis of “In silico Materials Chemistry”: One understands, predicts, and designs new materials and chemistry based on computer simulations. One key focus of this symposium is the chemistry aspect: the structures, compositions, and reactions responsible for materials’ properties and functions.

This symposium aims to bring together computational researchers working on focused topics of materials chemistry to exchange ideas and to stimulate discussion. It will provide a unique venue for the participants to broaden their view of materials design and discovery and to learn from others’ computational approaches.

• Modeling of materials for electric energy storage
• Structure prediction for novel materials
• Virtual screening
• Exploration of potential energy surface
• Advanced force fields
• Multiscale modeling of materials chemistry
• Materials design for chemical, electrochemical, and photo catalysis

• TC1_In Silico Materials Chemistry _0 (Harvard University, USA)
• TC1_In Silico Materials Chemistry _1 (University College London, United Kingdom)
• TC1_In Silico Materials Chemistry _2 (University of Bremen, Germany)
• TC1_In Silico Materials Chemistry _3 (University of Minnesota, USA)
• TC1_In Silico Materials Chemistry _4 (University of Chicago, USA)
• TC1_In Silico Materials Chemistry _5 (Purdue University, USA)
• TC1_In Silico Materials Chemistry _6 (Korea Institute of Science and Technology, Republic of Korea)
• TC1_In Silico Materials Chemistry _7 (Brookhaven National Laboratory, USA)
• TC1_In Silico Materials Chemistry _8 (University of Ulm, Germany)
• TC1_In Silico Materials Chemistry _9 (Lawrence Berkeley National Laboratory, USA)
• TC1_In Silico Materials Chemistry _10 (IBM Research Zurich, Switzerland)
• TC1_In Silico Materials Chemistry _11 (National Renewable Energy Laboratory, USA)
• TC1_In Silico Materials Chemistry _12 (University of Washington, USA)
• TC1_In Silico Materials Chemistry _13 (Fudan University, China)
• TC1_In Silico Materials Chemistry _14 (Temple University, USA)
• TC1_In Silico Materials Chemistry _15 (Fritz Haber Institute, Germany)
• TC1_In Silico Materials Chemistry _16 (University of New South Wales, Australia)
• TC1_In Silico Materials Chemistry _17 (University of Wisconsin-Madison, USA)
• TC1_In Silico Materials Chemistry _18 (University of California, Santa Barbara, USA)
• TC1_In Silico Materials Chemistry _19 (Peking University, China)