Computational Applications and Methods I
ORAL · T26 ·
Presentations
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Attenuated second order Møller-Plesset perturbation theory: correcting finite basis set errors and infinite basis set inaccuracies
ORAL
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Authors
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Matthew Goldey
- Institute for Molecular Engineering, the University of Chicago
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Martin Head-Gordon
- Department of Chemistry, University of California, Berkeley
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Vapor liquid equilibria of hydrofluorocarbons via first principles Monte Carlo simulations
ORAL
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Authors
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Neeraj Rai
- Mississippi State Univ
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Himanshu Goel
- Mississippi State Univ
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Optical spectra and quasiparticle energies of molecules using a local basis set
ORAL
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Authors
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Mathias Ljungberg
- Donostia International Physics Center, Paseo Manuel de Lardizabal, 4. E-20018 Donostia-San Sebasti\'an
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Peter Koval
- Donostia International Physics Center, Paseo Manuel de Lardizabal, 4. E-20018 Donostia-San Sebasti\'an
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Francesco Ferrari
- Donostia International Physics Center, Paseo Manuel de Lardizabal, 4. E-20018 Donostia-San Sebasti\'an
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Dietrich Foerster
- CPMOH/LOMA, Universit\'e de Bordeaux 1, 351 Cours de la Liberation, 33405 Talence, France
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Daniel S\'anchez-Portal
- Donostia International Physics Center, Paseo Manuel de Lardizabal, 4. E-20018 Donostia-San Sebasti\'an
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Computational XPS from Koopmans compliant Functionals
ORAL
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Authors
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Nicolas Poilvert
- The Pennsylvania State University
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Nathan Keilbart
- The Pennsylvania State University
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Ismaila Dabo
- The Pennsylvania State University
- Pennsylvania State University
- Materials Science Department, Pennsylvania State University
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Computational studies of the acid catalysts and solvent effects on Diels-Alder cycloaddition and dehydration reactions: Maleic anhydride and 2,5 dimethylfuran
ORAL
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Authors
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Taha Salavati-fard
- University of Delaware
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Stavros Caratzoulas
- University of Delaware
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Douglas Doren
- University of Delaware
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First-principles Study of the Removal of Boron by Co-precipitation with Hydroxyapatite Using Dolomite as a Starting Material
ORAL
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Authors
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Chenyang Li
- Pennsylvania State University
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Lazaro Calderin
- The Pennsylvania State University, PA, USA
- Pennsylvania State University
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Keiko Sasaki
- Kyushu University
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Ismaila Dabo
- The Pennsylvania State University
- Pennsylvania State University
- Materials Science Department, Pennsylvania State University
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Effective Many-Body Interactions in Dipolar Fluids and their Effect on Structure: Can the Dipole-Dipole Interaction be Modelled as a Short-Ranged 3-Body Interaction?
ORAL
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Authors
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Julien Sindt
- University of Edinburgh
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Philip Camp
- University of Edinburgh
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A new lattice Monte-Carlo simulation for the dielectric inhomogeneity of ion-containing liquids
ORAL
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Authors
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Xiaozheng Duan
- State Key Laboratory of Polymer Physics and Chemistry, Changchun Institute of Applied Chemistry, Chinese Academy of Sciences
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Issei Nakamura
- Changchun Institute of Applied Chemistry, Chinese Academy of Sciences
- State Key Laboratory of Polymer Physics and Chemistry, Changchun Institute of Applied Chemistry, Chinese Academy of Sciences
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Energy levels of a particle confined in an ellipsoidal potential well
ORAL
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Authors
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Roman Kezerashvili
- New York City College of Technology CUNY
- New York City College of Technology, CUNY, USA
- New York City College of Technology
- New York City College of Technology of CUNY, Brooklyn NY, USA
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Tamaz Kereselidze
- Tbilisi State University, Georgia
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Tamar Tchelidze
- Tbilisi State University, Georgia
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Potential and kinetic energetic analysis of phonon modes in varied molecular solids
ORAL
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Authors
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Brent Kraczek
- US Army Research Laboratory
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Switching mechanisms and role of entropy in chemically controlled hydrazone-based switches
ORAL
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Authors
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Rene Derian
- Inst. of Physics, Slovak Academy of Sciences
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Ivan Stich
- Inst. of Physics, Slovak Academy of Sciences
- Inst. of Physics, Slovak Academy of Siences
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Determination of the Torsional Potential Energy Surfaces of the Ortho- Meta-, and Para-Isomers of Dinitrobenzene
ORAL
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Authors
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Paul Smith
- Oklahoma State Univ
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Mario Borunda
- Oklahoma State Univ
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Density Functional Plus Dynamical Mean Field Study of Spin Crossover Molecule
ORAL
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Authors
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Jia Chen
- Departemtn of Applied Physics and Applied Math, Columbia University
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Andrew Millis
- Columbia University
- Department of Physics, Columbia University, New York, New York 10027, USA
- Departemtn of Physics, Columbia University
- Dept. of Physics, Columbia Univ.
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Chris Marianetti
- Department of Applied Physics and Applied Mathematics, Columbia University
- Departemtn of Applied Physics and Applied Math, Columbia University
- Columbia University
- Columbia Univ
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The Effect of Structure Variations on Transition State Scaling Relations
ORAL
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Authors
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Philipp Plessow
- SUNCAT Center for Interface Science and Catalysis, Department of Chemical Engineering, Stanford University, Stanford, CA 94305, USA
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Frank Abild-Pedersen
- SUNCAT Center for Interface Science and Catalysis, SLAC National Accelerator Laboratory, Menlo Park, CA 94025, USA
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Machine learning of single molecule free energy surfaces and the impact of chemistry and environment upon structure and dynamics
ORAL
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Authors
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Rachael Mansbach
- Univ of Illinois - Urbana
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Andrew Ferguson
- Univ of Illinois - Urbana
- University of Illinois at Urbana-Champaign
- Materials Science and Engineering, University of Illinois at Urbana-Champaign
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