Session Index

Session H35: Focus Session: DFT III: Weak Bonding and Liquid Phase Systems

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Abstracts
Sponsoring Units: DCP
Chair: Erin Johnson, University of California, Merced
Room: 107B


Tuesday, February 28, 2012
8:00AM - 8:36AM

 H35.00001: Weakly Interacting Subsystems in DFT
Invited Speaker: Troy Van Voorhis

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Tuesday, February 28, 2012
8:36AM - 8:48AM

 H35.00002: Towards Efficient and General Method for Many-Body van-der-Waals Interactions
Alexandre Tkatchenko

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Tuesday, February 28, 2012
8:48AM - 9:00AM

 H35.00003: Dispersion Interactions with Density-Functional Theory: Benchmarking Semiempirical and Interatomic Pairwise Corrected Density Functionals
Leeor Kronik , Noa Marom , Alexandre Tkatchenko , Mariana Rossi , Vivekanand V. Gobre , Oded Hod , Matthias Scheffler

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Tuesday, February 28, 2012
9:00AM - 9:12AM

 H35.00004: {\it Ab-inito} liquid water with hybrid functionals and dispersion interactions
Zhaofeng Li , Xifan Wu , Robert DiStasio Jr. , Roberto Car

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Tuesday, February 28, 2012
9:12AM - 9:48AM

 H35.00005: Understanding the role of London dispersion forces in molecular surface processes
Invited Speaker: Valentino R. Cooper

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Tuesday, February 28, 2012
9:48AM - 10:00AM

 H35.00006: First principles Monte Carlo simulations of vapor--liquid equilibria: Density functionals, basis sets, and dispersion corrections
J. Ilja Siepmann , Matthew J. McGrath , I-F. William Kuo , Christopher J. Mundy

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Tuesday, February 28, 2012
10:00AM - 10:12AM

 H35.00007: Incorporation of an Improved Radial Distribution Function into Classical DFT
Joost De Gussem , Erin McGarrity

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Tuesday, February 28, 2012
10:12AM - 10:24AM

 H35.00008: Solvation of the chloride anion in water: ab initio simulations
Cui Zhang , Davide Donadio , Francois Gygi , Giulia Galli

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Tuesday, February 28, 2012
10:24AM - 10:36AM

 H35.00009: Entropy of Liquid Water from Ab Initio Molecular Dynamics
Leonardo Spanu , Cui Zhang , Giulia Galli

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Tuesday, February 28, 2012
10:36AM - 10:48AM

 H35.00010: Mean-field Density Functional Theory of Triple Junction
Chang-You Lin , Michael Widom , Robert F. Sekerka

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Tuesday, February 28, 2012
10:48AM - 11:00AM

 H35.00011: Structural and vibrational properties of sulphate-water clusters from ab-initio calculations
Quan Wan , Leonardo Spanu , Giulia Galli

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