Ananth Group
Theoretical Chemistry

Journal Club

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Theory department journal clubs are usually held on Fridays at 2 pm in 201 Physical Sciences Building.

Date Presenter Group Topic Link
05/26/17 Brian Ernst DiStasio Forces in Molecules Paper
05/05/2017 Yan Yang DiStasio Information Theory and Molecular Similarity Paper
04/28/2017 Chengyan Zhan DiStasio Symmetry Forcing in the Perturbation Theory of Weak Intermolecular Interactions
04/21/2017 Philipp Schienbein Marx/Widom THz Spectra of Simple Ions in Bulk Solution and in the Supercritical State of Water
03/31/2017 Matthew Church Ananth Symmetrical Quasi-Classical Model Paper
03/24/17 Pallavi Bhattacharyya Ananth Electromagnetically Induced Transparency Paper
03/17/17 Eric Fuemmeler Ananth Cavity Born-Oppenheimer Approximation Paper
03/10/17 Brian Van Hoozen Petersen Self-Consistent-Field Approach to Polyatomic Vibrations Paper
03/03/17 Sadrach Pierre Ananth Coupled Electron-Nuclear Dynamics Through a Conical Intersection Paper
02/24/17 Srinath Ranya Ananth Nonspreading Wave Packets Paper
02/17/17 Jessica Duke Ananth Interactive Molecular Dynamics Paper
02/10/17 Junteng Jia DiStasio Modeling of Molecular Atomization Energies with Machine Learning Paper
02/03/17 Elliot Eklund Ananth Constant Uncertainty Molecular Dynamics Paper
01/27/17 Lijie Tu DiStasio Ab Initio Parametrization of Density Functional Dispersion Correction Paper
12/16/16 Lijie Tu DiStasio Radial Density Functions in Correlated Two-Electron Systems Paper
12/02/16 Endian Wang Escobedo Simulations of Single Polymer Growth Dynamics
11/18/16 Prashanth Ramesh Loring Investigation of Vibronic Couplings Using 2D Vibrational Spectroscopies P1, P2
11/11/16 Prof. Loring Loring Mean Trajectory Approximation for Nonlinear Vibronic Spectroscopy
11/04/16 Matthew Church Ananth Frozen Gaussians: A Very Simple Semiclassical Approximation Paper
10/28/16 Yan Yang DiStasio Van Der Waals Interactions from GS Electron Density and Free-Atom Data Paper
10/21/16 Rachel Kenion Ananth Optimization of the SC-IVR of the Exact Quantum Real Time Propagator Paper
10/14/16 Chengyan Zhan DiStasio Force Constants and Dipole‐Moment Derivatives from Perturbed HF Paper
10/07/16 Tim Hele Ananth Conical Intersection Dynamics of the Photoisomerization Event in Vision Paper
09/30/16 Austin Green Ananth Exact Nonadiabatic Quantum Propagator Using Mapping Variables Paper
09/16/16 Pallavi Bhattacharyya Ananth Clocking Chemical Reactions P1, P2
09/09/16 Eric Fuemmeler Ananth Reduced Density Matrix Embedding Paper
09/02/16 Brian Van Hoozen Petersen Infrared and Raman Spectroscopy of Water through Molecular Dynamics Paper
08/26/16 Sadrach Pierre Ananth Path Integral Simulation of Ferrocene–Ferrocenium Charge Transfer Paper
08/19/16 Adam Holmes Umrigar Efficient Heat-Bath Sampling P1, P2
08/12/16 Srinath Ranya Ananth Ring-Polymer Instanton Method for Calculating Tunneling Splittings Paper
08/05/16 Jessica Duke Ananth Surface Hopping from Quantum–Classical Liouville Dynamics Paper
06/10/16 Lijie Tu DiStasio Critical Nuclear Charge for Two-Electron Atoms Paper
06/03/16 Junteng Jia DiStasio A Comparison of Different Orbital Localization Methods Paper
05/27/16 Chengyan Zhan DiStasio The General Theory of Molecular Forces Paper
05/20/16 Prof. Houston Houston A Trajectory Study of Formaldehyde Dissociation Paper
05/13/16 Prof. Hoffmann Hoffmann Coordination Chemistry to Inverted Ligand Fields
05/06/16 Prof. Loring Loring Lattice Model for Spatial Correlations in Catalysis Paper
04/15/16 Rahul Maitra DiStasio Brueckner Based Generalized Coupled Cluster Theory Paper
04/08/16 Kai Luo DiStasio Nine Formulations of Quantum Mechanics Paper
03/25/16 Prashanth Ramesh Loring Semiclassical Hybrid Approach to Linear Response Functions for IR Paper
03/18/16 Matthew Church Ananth Filinov Integral Conditioning Technique Paper
03/11/16 Eric Fuemmeler Ananth A Multireference Perturbation Method Paper
03/04/16 Sadrach Pierre Ananth Iterative Quantum-Classical PI with Dynamically Consistent State Hopping Paper
02/26/16 Rachel Kenion Ananth Hybrid Prefactor SCIVR of the Quantum Propagator Paper
02/19/16 Tim Hele Ananth Microscopic Theory of Singlet Exciton Fission P1, P2
02/12/16 Pallavi Bhattacharyya Ananth Vibrationally Assisted Electronic Coherence Paper
02/05/16 Prof. Vladimirsky Vladimirsky Multivalued Solutions to Hamilton-Jacobi PDEs in Reduced Phase Space
01/29/16 Brian Van Hoozen Petersen Infrared and Raman Line Shapes of Dilute HOD in Liquid H2O and D2O Paper
01/22/16 Austin Green Ananth Wigner Phase Space Method: Analysis for Semiclassical Applications Paper
01/15/16 Jessica Duke Ananth Augmented Fewest Switches Surface Hopping Paper
12/11/15 Prof. Widom Widom Density-Functional Models of Interfacial Tension in 3-Phase Equilibria
11/20/15 Prof. Houston Houston 100 Years Since Lindemann; What have we learned? Paper
11/13/15 Matt Otten Umrigar Full Configuration Interaction Quantum Monte Carlo P1, P2
11/06/15 Brian Van Hoozen Petersen 900 cm−1 OH Vibrational Feature of Hydrogen-Bonded Carboxylic Acids Paper
10/30/15 Rahul Maitra DiStasio Ground State Correlation Energy: Ring Coupled Cluster Doubles Approach Paper
10/23/15 Kai Luo DiStasio Localized Generalized Wannier Functions for Composite Energy Bands Paper
10/16/15 Peter Csernica DiStasio Accurate Molecular Van Der Waals Interactions Paper
10/02/15 Eric Fuemmeler Ananth Density Matrix Embedding: A Strong-Coupling Quantum Embedding Theory Paper
09/25/15 Sadrach Pierre Ananth Molecular Quantum Dynamics Using Dephasing Representation Paper
09/18/15 Rachel Kenion Ananth Herman-Kluk Semiclassical Dynamics in Action-Angle Representation Paper
09/11/15 Tim Hele Ananth Thermostatted RPMD from Exact Quantum Dynamics Paper
09/04/15 Pallavi Bhattacharyya Ananth Autoionization and the Consequent Fano Lineshapes Paper
08/28/15 Matthew Church Ananth Interference and Quantization in Semiclassical Response Functions Paper
08/21/15 Prashanth Ramesh Loring Stochastic Theory of Spectral Lineshapes in the Context of 2D IR Spectra P1, P2
08/14/15 Austin Green Ananth Quantum Mechanical Rate Constants for Bimolecular Reactions Paper
08/07/15 Jessica Duke Ananth Landing(s) of Philae and Inferences About Comet Surface Properties Paper
06/19/15 Sergey Antipov Ananth Correlated Importance Sampling in SC-IVR Calculations P1, P2
06/12/15 Zeb Kramer Ezra Thermalization of Entanglement Paper
05/29/15 Eric Fuemmeler Ananth Efficient Stochastic Thermostatting of Path Integral Molecular Dynamics Paper
05/22/15 Jessica Duke Ananth RPMD Beyond the Linear Response Regime Paper
05/01/15 Matthew Church Ananth Correspondence Principle Paper
04/24/15 Prashanth Ramesh Loring Calculating 2D Raman Spectra Paper
04/17/15 Austin Green Ananth Transition Path Sampling Paper
03/27/15 Pallavi Bhattacharyya Ananth Almost-Analytical Method to Treat Electronic Excitation Transfer with Bath P1, P2
03/20/15 Ambrose Plante Ananth Symplectic Integrators for Nonseperable Hamiltonians (Baker 119) Paper
03/13/15 Toby Zeng Ananth Intrinsic Atomic/Bond Orbital P1, P2
03/06/15 Rachel Kenion Ananth Path Integral Metadynamics (2:30 pm) Paper
02/27/15 Sadrach Pierre Ananth Isotope Effects on Nonequilibrium Dynamics of Ultrafast Photoinduced PCET Paper
02/20/15 Sergey Antipov Ananth Vibrational Relaxation of NO in Collisions with Gold Surface P1, P2
02/13/15 Eric Fuemmeler Ananth Active Space Decomposition P1, P2
01/30/15 Jessica Duke Ananth Bath Effect in Singlet Fission Dynamics Paper
01/23/15 Prof. Hoffmann Hoffmann High Pressure Electrides: A Chemical and Physical Theory Paper
01/16/15 Zeb Kramer Ezra Reaction Dynamics of Zeolite-Catalyzed Alkene Methylation by Methanol Paper