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Quantum Simulations Group | UCRL-WEB-224160

Boron chemistry reported in Chemical Reviews. LLNL researchers Tadashi Ogitsu and Eric Schwegler along with Giulia Galli of University of California, Davis, discuss in detail starting from the history of boron research, and the properties of β-boron, as inferred from experiments and the ab-initio theories developed over the last decade. Homogeneous Electron Gas Characterized in the Warm Dense Regime. Demixing Instability in Dense Molten MgSiO3 and the Phase Diagram of MgO. Model of the electronic wake (b...

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Quantum Simulations Group | UCRL-WEB-224160 | qsg.llnl.gov Reviews

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Boron chemistry reported in Chemical Reviews. LLNL researchers Tadashi Ogitsu and Eric Schwegler along with Giulia Galli of University of California, Davis, discuss in detail starting from the history of boron research, and the properties of β-boron, as inferred from experiments and the ab-initio theories developed over the last decade. Homogeneous Electron Gas Characterized in the Warm Dense Regime. Demixing Instability in Dense Molten MgSiO3 and the Phase Diagram of MgO. Model of the electronic wake (b...

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Quantum Simulations Group | UCRL-WEB-224160 | qsg.llnl.gov Reviews

https://qsg.llnl.gov

Boron chemistry reported in Chemical Reviews. LLNL researchers Tadashi Ogitsu and Eric Schwegler along with Giulia Galli of University of California, Davis, discuss in detail starting from the history of boron research, and the properties of β-boron, as inferred from experiments and the ab-initio theories developed over the last decade. Homogeneous Electron Gas Characterized in the Warm Dense Regime. Demixing Instability in Dense Molten MgSiO3 and the Phase Diagram of MgO. Model of the electronic wake (b...

INTERNAL PAGES

qsg.llnl.gov

1

Publications | Quantum Simulations Group

http://qsg.llnl.gov/node/47.html

T A Pham, S. M. Mortuza, B. C. Wood, E. Y. Lau, T. Ogitsu, S. Buchsbaum, Z. S. Siwy, F. Fornasiero, and E. Schwegler, Salt Solutions in Carbon Nanotubes: The Role of Cation-pi Interactions. J Phys. Chem. C, in press (2016). TW Heo, M. Tang, L.-Q. Chen, and B.C. Wood, Defects, entropy, and the stabilization of alternative phase boundaries in battery electrode particles. Advanced Energy Materials, 1501759 (2016). J Mater. Chem. A, in press (2016). Biophysical Journal 110, 147 (2016). DV Esposito, J.B&#...

2

Jobs | Quantum Simulations Group

http://qsg.llnl.gov/node/14.html

For inquires into available research positions within the Quantum Simulations Group, please contact Eric Schwegler ( schwegler@llnl.gov. LLNL-WEB-609321 Privacy and Legal Notice. Lawrence Livermore National Laboratory. Livermore, CA 94550. Operated by Lawrence Livermore National Security, LLC. For the Department of Energy. National Nuclear Security Administration.

3

Collaborators | Quantum Simulations Group

http://qsg.llnl.gov/node/13.html

San Francisco State University. Samsung Advanced Institute of Technology, Korea. Cal St. East Bay. University of California Berkeley. Entrepreneur, Norfolk, VA. University of Illinois Urbana Champaign. True North Venture Partners. Matt Challacombe, LANL. Francois Gygi, UC Davis. John Shumway, Arizona State University. Peter Vollhardt, UC Berkeley. Philip G. Collins, UC Irvine. Zhigang M. Wu, Colorado School of Mines. Mikhail Eremets, Max-Planck Institute Mainz, Germany. Jeff Neaton, LBNL.

4

Quantum Simulations Group | UCRL-WEB-224160

http://qsg.llnl.gov/index.html

Electron elevator , a new mechanism for electronic excitations in irradiated semiconductors. Direct quantum simulation of self irradiated silicon by Alfredo Correa shows a mechanism of electron excitations by which a gap state ferries electrons from the valence to conduction band. LLNL team demonstrates protein damage by shock waves in traumatic brain injury patients. Effect of chlorination on the TlBr band edges for improved room temperature radiation detectors. QSG members Mitchell Ong and Vince Lordi ...

5

Recent Publications | Quantum Simulations Group

http://qsg.llnl.gov/node/52.html

Potential-induced electronic structure changes in supercapacitor electrodes observed by. Enhanced electrochemical performance of ion-beam-treated 3D graphene aerogels for lithium ion batteries. J Ye, S. Charnvanichborikarn, M. A. Worsley, S. O. Kucheyev, B. C. Wood, Y. M. Wang, Carbon 85, 269 (2015). Combinatorial Search for High-Activity Hydrogen Catalysts Based on Transition-Metal-Embedded Graphitic Carbons. Battery/supercapacitor hybrid via non-covalent functionalization of graphene macro-assemblies.

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shumway.physics.asu.edu

Shumway Research Group

http://shumway.physics.asu.edu/warmdense.html

Bull; Arizona State University. Research in Path Integral Simulations, Quantum States of Matter, and Nanoscale Electronics. At high temperatures and high densities—as found in gas giant planets or in fusion experiments—we must often resort to computer simulations to learn about material properties. In collaboration with Lawrence Livermore National Laboratory and ASU's School of Earth and Space Exploration, we are studying properties of hot, dense hydrogen and helium and other materials.

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Quantum Simulations Group | UCRL-WEB-224160

Boron chemistry reported in Chemical Reviews. LLNL researchers Tadashi Ogitsu and Eric Schwegler along with Giulia Galli of University of California, Davis, discuss in detail starting from the history of boron research, and the properties of β-boron, as inferred from experiments and the ab-initio theories developed over the last decade. Homogeneous Electron Gas Characterized in the Warm Dense Regime. Demixing Instability in Dense Molten MgSiO3 and the Phase Diagram of MgO. Model of the electronic wake (b...

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