Thursday, March 5, 2015
11:15AM - 11:27AM
|
|
T26.00001: Attenuated second order Møller-Plesset perturbation theory: correcting finite basis set errors and infinite basis set inaccuracies
Matthew Goldey, Martin Head-Gordon
Preview Abstract |
Thursday, March 5, 2015
11:27AM - 11:39AM
|
|
T26.00002: Vapor liquid equilibria of hydrofluorocarbons via first principles Monte Carlo simulations
Neeraj Rai, Himanshu Goel
Preview Abstract |
Thursday, March 5, 2015
11:39AM - 11:51AM
|
|
T26.00003: Optical spectra and quasiparticle energies of molecules using a local basis set
Mathias Ljungberg, Peter Koval, Francesco Ferrari, Dietrich Foerster, Daniel S\'anchez-Portal
Preview Abstract |
Thursday, March 5, 2015
11:51AM - 12:03PM
|
|
T26.00004: Computational XPS from Koopmans compliant Functionals
Nicolas Poilvert, Nathan Keilbart, Ismaila Dabo
Preview Abstract |
Thursday, March 5, 2015
12:03PM - 12:15PM
|
|
T26.00005: Computational studies of the acid catalysts and solvent effects on Diels-Alder cycloaddition and dehydration reactions: Maleic anhydride and 2,5 dimethylfuran
Taha Salavati-fard, Stavros Caratzoulas, Douglas Doren
Preview Abstract |
Thursday, March 5, 2015
12:15PM - 12:27PM
|
|
T26.00006: First-principles Study of the Removal of Boron by Co-precipitation with Hydroxyapatite Using Dolomite as a Starting Material
Chenyang Li, Lazaro Calderin, Keiko Sasaki, Ismaila Dabo
Preview Abstract |
Thursday, March 5, 2015
12:27PM - 12:39PM
|
|
T26.00007: 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?
Julien Sindt, Philip Camp
Preview Abstract |
Thursday, March 5, 2015
12:39PM - 12:51PM
|
|
T26.00008: A new lattice Monte-Carlo simulation for the dielectric inhomogeneity of ion-containing liquids
Xiaozheng Duan, Issei Nakamura
Preview Abstract |
Thursday, March 5, 2015
12:51PM - 1:03PM
|
|
T26.00009: Energy levels of a particle confined in an ellipsoidal potential well
Roman Kezerashvili, Tamaz Kereselidze, Tamar Tchelidze
Preview Abstract |
Thursday, March 5, 2015
1:03PM - 1:15PM
|
|
T26.00010: Potential and kinetic energetic analysis of phonon modes in varied molecular solids
Brent Kraczek
Preview Abstract |
Thursday, March 5, 2015
1:15PM - 1:27PM
|
|
T26.00011: Switching mechanisms and role of entropy in chemically controlled hydrazone-based switches
Rene Derian, Ivan Stich
Preview Abstract |
Thursday, March 5, 2015
1:27PM - 1:39PM
|
|
T26.00012: Determination of the Torsional Potential Energy Surfaces of the Ortho- Meta-, and Para-Isomers of Dinitrobenzene
Paul Smith, Mario Borunda
Preview Abstract |
Thursday, March 5, 2015
1:39PM - 1:51PM
|
|
T26.00013: Density Functional Plus Dynamical Mean Field Study of Spin Crossover Molecule
Jia Chen, Andrew Millis, Chris Marianetti
Preview Abstract |
Thursday, March 5, 2015
1:51PM - 2:03PM
|
|
T26.00014: The Effect of Structure Variations on Transition State Scaling Relations
Philipp Plessow, Frank Abild-Pedersen
Preview Abstract |
Thursday, March 5, 2015
2:03PM - 2:15PM
|
|
T26.00015: Machine learning of single molecule free energy surfaces and the impact of chemistry and environment upon structure and dynamics
Rachael Mansbach, Andrew Ferguson
Preview Abstract |
