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Symposium S: Weak Interaction Phenomena--Modeling and Simulation from First Principles

Symposium S: Weak Interaction Phenomena--Modeling and Simulation from First Principles Image

SYMPOSIUM S

Weak Interaction Phenomena---Modeling and Simulation from First Principles
March 25 - 27, 2008
Chairs
Shengbai Zhang     Renssalaer Polytechnic Institute
Eric Schwegler     Lawrence Livermore National Laboratory
Susumu Saito     Tokyo Institute of Technology
Jeffrey Grossman     University of California

Symposium Support
Lawrence Livermore National Laboratory


* Invited paper

SESSION S1: Theory
Chair: Shengbai Zhang
Tuesday Morning, March 25, 2008
Room 3008 (Moscone West)

8:30 AM S1.1
Local and Canonical Resolution-of-the-Identity Second-Order Møller-Plesset Perturbation Theory with Application to the Dimers of Benzene and Fullerene. Robert A. DiStasio1, Ryan P. Steele1, Young Min Rhee1, Yousung Jung1, Yihan Shao1, Gert von Helden2 and Martin Head-Gordon1; 1Department of Chemistry, University of California at Berkeley, Berkeley, California; 2Fritz-Haber-Institut der Max-Planck-Gesellschaft, Berlin, Germany.

8:45 AM S1.2
Quantum Monte Carlo Benchmarks for Dispersive Interactions. Jonathan L DuBois, Lawrence Livermore National Lab, Livermore, California.

9:00 AM *S1.3
Density Functional Theory including van der Waals Interactions: Theory and Applications. David C. Langreth1, Timo Thonhauser1,2 and Valentino R. Cooper1; 1Physics and Astronomy, Rutgers University, Piscataway, New Jersey; 2Materials Science and Engineering, MIT, Cambridge, Massachusetts.

9:30 AM S1.4
Balanced Performance of Covalent and Noncovalent Interactions from the Long-Range Corrected Hybrid Density Functionals. Jeng-Da Chai1,2 and Martin Head-Gordon1,2; 1Department of Chemistry, University of California, Berkeley, California; 2Chemical Sciences Division, Lawrence Berkeley National Laboratory, Berkeley, California.

9:45 AM BREAK

10:15 AM *S1.5
Electron Structure Quantum Monte Carlo: Recent Developments and Applications. Arne Luechow, RWTH Aachen university, Aachen, Germany.

10:45 AM S1.6
Van der Waals Interactions Using i) DFT with an Empirical Damped Dispersion Correction and ii) a Re-parameterized Meta-GGA. Dennis R. Salahub, Institute for Biocomplexity and Informatics, University of Calgary, Calgary, Alberta, Canada.

11:00 AM *S1.7
TDDFT in Molecules and Polymers for Photovoltaic Applications. Michel Cote, Departement de physique, Universite de Montreal, Montreal, Quebec, Canada.

11:30 AM S1.8
Local Atom-centered Potential for van der Waals Interactions within Density Functional Theory. Yiyang Sun, Yong-Hyun Kim, Kyuho Lee and Shengbai Zhang; National Renewable Energy Lab, Golden, Colorado.

11:45 AM S1.9
Abstract Withdrawn


SESSION S2: Water and Biological Systems
Chair: Jeffrey Grossman
Tuesday Afternoon, March 25, 2008
Room 3008 (Moscone West)

1:30 PM S2.1
Structure - Energy Relationship from the DFT-D Conformational Study of a DMPC Molecule. Annick Goursot1,2, Sailaja Krishnamurty2 and Tzonka Mineva1,2; 1CNRS, Montpellier, France; 2Ecole de Chimie, Montpellier, France.

1:45 PM S2.2
Circumventing the Basis Set Bottleneck: Dual-basis Methods for Non-covalent Interactions. Ryan P Steele1,2 and Martin Head-Gordon1,2; 1Chemistry, University of CA - Berkeley, Berkeley, California; 2Chemical Sciences Division, Lawrence Berkeley National Laboratory, Berkeley, California.

2:00 PM *S2.3
A Microscopic View of Water at Non Polar Interfaces. Giulia Galli, Chemistry, UC, Davis, Davis, California.

2:30 PM BREAK

3:00 PM *S2.4
Hybrid DFT/orbital-free-DFT Simulations of Biomolecules in Solution. Miroslav Hodak1, Wenchang Lu1,2 and Jerry Bernholc1,2; 1Department of Physics and CHiPS, NC State University, Raleigh, North Carolina; 2CSMD, ORNL, Oak Ridge, Tennessee.

3:30 PM S2.5
Long-range Charge Transfer in Protein Bridges: the Effect Water. Nikolai Sergeev and Alex Demkov; Physics, The University of Texas, Austin, Texas.

3:45 PM S2.6
First Principles Investigation Of Phase Transition In Ice. Koichiro Umemoto1, Renata Wentzcovitch1, Stefano de Gironcoli2 and Stefano Baroni2; 1Department of Chemical Engineering and Materials Science, University of Minnesota - Minnesota Supercomputing Institute, Minneapolis, Minnesota; 2SISSA & DEMOCRITOS National Simulation Center, Trieste, Italy.

4:00 PM *S2.7
Calculation of Weak Interactions in Atoms and Molecules and their Impact on Energy Transfer in Biomimetic Molecular Systems. Mark R Pederson, Naval Research Laboratory, Washington, District of Columbia.

4:30 PM *S2.8
Computational Studies of Water, Nanodroplets, Nanobubbles in Contact with Hydrophobic Surface. Xiao Cheng Zeng, Chemistry, University of Nebraska-Lincoln, Lincoln, Nebraska.

SESSION S3: Poster Session
Chair: Yong-Hyun Kim
Tuesday Evening, March 25, 2008
8:00 PM
Salon Level (Marriott)

S3.1
Dihydrogen Binding in Metal-Organic Frameworks. Yiyang Sun1, Yong-Hyun Kim1, Wonyoung Choe2 and Shengbai Zhang1; 1National Renewable Energy Lab, Golden, Colorado; 2Department of Chemistry, University of Nebraska, Lincoln, Nebraska.

S3.2
CO Coverage Effects on Pt (111) from First-Principles Calculations. Bin Shan, Ligen Wang, Jangsuk Hyun, Yang Sang, Yujun Zhao and John B. Nicholas; Nanostellar Inc, Redwood City, California.

S3.3
Application of van der Waals-Density Functional to Organic Molecules on Metal Surfaces. Kyuho Lee1,2, Shengbai Zhang1 and Yoshitada Morikawa2,3,4; 1National Renewable Energy Laboratory, Golden, Colorado; 2Institute of Scientific and Industrial Research, Osaka University, Osaka, Japan; 3CREST, Japan Science and Technology Agency (JST), Kawaguchi, Saitawa, Japan; 4RICS, National Institute of Advanced Industrial Science and Technology (AIST), Tsukuba, Ibaraki, Japan.

S3.4
Optical Reflectance Anisotropy of Water Molecules Adsorbed on Silver (111) Surface from First Principles. Starre N. Williams and Vladimir I. Gavrilenko; Center for Materials Research, Norfolk State University, Norfolk, Virginia.

S3.5
Equilibrium Geometries, Reaction Pathways, and Electronic Structures of Site-selective Ethanol Adsorption on Si(111)-(7×7). Alexander V. Gavrilenko, Vladimir I. Gavrilenko and Carl E. Bonner; Center for Materials Research, Norfolk State University, Norfolk, Virginia.

SESSION S4: Hydrogen Storage
Chair: Eric Schwegler
Wednesday Afternoon, March 26, 2008
Room 3008 (Moscone West)

2:00 PM S4.1
Graphene and Carbon Nanotubes: Ab Initio Studies of Hydrogen and Oxygen Physisorption on Carbon Nanomaterials. Daniel Henwood and David Carey; Advanced Technology Institute, University of Surrey, Guildford, United Kingdom.

2:15 PM S4.2
Energetics of Hydrogen Spillover in Metal-Organic Frameworks. Kyuho Lee, Yong-Hyun Kim, Damien West, Yufeng Zhao and Shengbai Zhang; National Renewable Energy Laboratory, Golden, Colorado.

2:30 PM S4.3
Light Alkaline-Earth-Metal Coated Carbon Nanostructures as Effective Hydrogen Storage Media. Mina Yoon1,2, Shenyuan Yang3,2, Enge Wang3 and Zhenyu Zhang1,2; 1Materials Science and Technology Division, Oak Ridge National Laboratory, Oak Ridge, Tennessee; 2Department of Physics and Astronomy, University of Tennessee, Knoxville, Tennessee; 3International Center for Quantum Structures and Institute of Physics, Chinese Academy of Sciences, Beijing, China.

2:45 PM *S4.4
Weakly bound hydrogen interaction for onboard vehicle storage: From van der Waals to Kubas. Yong-Hyun Kim, Yiyang Sun, Yufeng Zhao, Kyuho Lee and Shengbai Zhang; National Renewable Energy Laboratory, Golden, Colorado.

3:15 PM BREAK

3:45 PM S4.5
Simulation of Weak Gas Adsorption in Zinc-Carboxylate Metal-Organic Frameworks Using a Flexible Force Field. Mark D Allendorf1, Jeffery A Greathouse2 and Tiffany L Kinnibrugh3; 1Sandia National Laboratories, Livermore, California; 2Sandia National Laboratories, Albuquerque, New Mexico; 3New Mexico Highlands University, Las Vegas, New Mexico.

4:00 PM S4.6
Ti Clusters on C60 Surfaces and Their Interaction with Hydrogen Molecules. Shenyuan Yang1,2, Mina Yoon3,2, Enge Wang1 and Zhenyu Zhang3,2; 1International Center for Quantum Structures and Institute of Physics, Chinese Academy of Sciences, Beijing, China; 2Department of Physics and Astronomy, The University of Tennessee, Knoxville, Tennessee; 3Materials Science and Technology Division, Oak Ridge National Laboratory, Oak Ridge, Tennessee.

4:15 PM S4.7
Boron-based Organometallic Nanostructures: Hydrogen-storage Properties and Structure Stability. Yufeng Zhao1, Mark T Lusk2, Anne C Dillon1, Michael J. Heben1 and Shengbai B Zhang1; 1National Renewable Energy Laboratory, Golden, Colorado; 2Physics, Colorado School of Mines, Golden, Colorado.

4:30 PM *S4.8
First-principles Simulations of Non-covalent Interactions. Sebastien Hamel, Jonathan Dubois and Eric Schwegler; Physical Sciences, Lawrence Livermore National Laboratory, Livermore, California.

SESSION S5: Surfaces and Interfaces
Chair: Susumu Saito
Thursday Morning, March 27, 2008
Room 3008 (Moscone West)

8:30 AM S5.1
Dissociative Adsorption of O2 on Clean and CO-Precovered Pt Surfaces. Bin Shan,Ligen Wang, Jangsuk Hyun, Sang Yang, Yujun Zhao, John B Nicholas; Nanostellar Inc, Redwood City, California.

8:45 AM S5.2
The Li-graphite Phase Diagram: The Role of Van der Waals Interactions. Kristin Aslaug Persson, Yoyo Hinuma, Ying Shirley Meng and Gerbrand Ceder; Materials Science and Engineering, MIT, Cambridge, Massachusetts.

9:00 AM *S5.3
Controlling Molecular Physisorption/Chemisorption through Carbon Nanotube Oxidation States and Benchmarking DFT for Weak Interactions. Yosuke Kanai, Berkeley Nanosciences and Nanoengineering Institute, University of California, Berkeley, Berkeley, California.

9:30 AM S5.4
Relation between Packing Density and Thermal Transitions of Alkyl Chains on Layered Silicate and Metal Surfaces. Hendrik Heinz1, Richard A Vaia2 and Barry L Farmer2; 1Department of Polymer Engineering, University of Akron, Akron, Ohio; 2Materials and Manufacturing Directorate, Air Force Research Laboratory, Wright-Pattersonafb, Ohio.

9:45 AM BREAK

10:15 AM *S5.5
First-principles Simulations of Metal/organic Interfaces: Importance of Weak Interaction. Yoshitada Morikawa, The Institute of Scientific and Industrial Research, Osaka University, Ibaraki, Osaka, Japan.

10:45 AM S5.6
First-principles Study of Surface Stresses Induced by Target-receptor Interactions on a Nano-cantilever Sensor. Varadharajan Srinivasan1, Giancarlo Cicero2 and Jeffrey C. Grossman1; 1Computational Nanoscience Group, University of California, Berkeley, California; 2Department of Physics, Polytechnic of Torino, Torino, Italy.

11:00 AM *S5.7
Physisorption of Organic Molecules on Noble-Metal Surfaces. Michael Rohlfing1 and Thomas Bredow2; 1Department of Physics, Universitaet Osnabrueck, Osnabrueck, Germany; 2Institute for Physical and Theoretical Chemistry, Universitaet Bonn, Bonn, Germany.

11:30 AM S5.8
Investigation of Adsorption of Polychlorinated Dioxins on Hydrophobic Surfaces; A Problem of Weak Interactions. Kat F Austen, Martin T Dove and Emilio Artacho; Department of Earth Sciences, University of Cambridge, Cambridge, United Kingdom.



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