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
03/13/2020 Yang Yang DiStasio Alchemical and structural distribution based representation for universal quantum machine learning Paper
03/06/2020 Nathan London Ananth Charge transfer through redox molecular junctions in nonequilibrated solvents Paper
02/28/2020 Antonios M. Alvertis University of Cambridge (i) Molecular movie of ultrafast singlet fission
(ii) Switching between coherent and incoherent singlet fission via solvent-induced symmetry breaking
(iii) Non-equilibrium relaxation of hot states in organic semiconductors: Impact of mode-selective excitation on charge transfer
(i), (ii), (iii)
02/21/2020 Hsin-Yu Ko DiStasio Bicanonical ab initio molecular dynamics for open systems Paper
02/14/2020 Elliot Eklund Ananth A practical introduction to to tensor networks: matrix product states and projected entangled pair states Paper
01/31/2020 Jennifer DeRosa Loring Finding density functionals with machine learning Paper
12/13/2019 Shreyas Malpathak Ananth An approach for generating trajectory-based dynamics which conserves the canonical distribution in the phase space formulation of quantum mechanics. I. Theories Paper
12/06/2019 Zackary Sparrow DiStasio Density functionals for surface science: Exchange-correlation model development with Bayesian error estimation Paper
11/15/2019 Kritanjan Polley Loring Stochastic Liouville, Langevin, Fokker–Planck, and master–equation approaches to quantum dissipative systems Paper
11/08/2019 Prof. Andrew Musser Musser A molecular movie of ultrafast singlet fission Paper
11/01/2019 Eric Fuemmeler DiStasio Experimental data from a quantum computer verifies the generalized Pauli exclusion principle Paper
10/25/2019 Britta Johnson Ananth Computational study of anomalous reduction potential for hydrogen evolution catalyzed by cobalt dithiolene complexes Paper
10/18/2019 Brian Ernst DiStasio Density–functional exchange–energy approximation with correct asymptotic behavior Paper
10/04/2019 Yang Yang DiStasio Communication: Understanding molecular representations in machine learning: The role of uniqueness and target similarity Paper
09/27/2019 Nathan London Ananth Cayley modification for strongly stable path-integral and ring-polymer molecular dynamics Paper
09/13/2019 Elliot Eklund Ananth Coherent state mapping ring polymer molecular dynamics for non-adiabatic quantum propagations Paper
09/06/2019 Yan Yang DiStasio Accurate van der Waals coefficients between fullerenes and fullerene-alkali atoms and clusters: Modified single-frequency approximation Paper
08/30/2019 Jennifer DeRosa Loring Some topics in the theory of fluids Paper
05/17/2019 Shreyas Malpathak Ananth The Wigner representation of quantum mechanics Paper
05/10/2019 Zachary Norberg DiStasio ωB97X-V: A 10-parameter, range-separated hybrid. generalized gradient approximation density functional with nonlocal correlation, designed by a survival-of-the-fittest strategy Paper
05/03/2019 Ken Miyazaki Ananth Vibration correlation function formalism of radiative and non–radiative rates for complex molecules Paper
04/26/2019 Kritanjan Polley Loring Vibrational Energy Relaxation: A Benchmark for Mixed Quantum–Classical Methods Paper
04/12/2019 Eric Fuemmeler DiStasio The theory of ab initio molecular–dynamics calculations Paper
03/29/2019 Srinath Ranya Ananth Autoionization in liquid water Paper
03/22/2019 Britta Johnson Ananth Concerted hydrogen-bond breaking by quantum tunneling in the water hexamer prism Paper
03/08/2019 Brian Ernst DiStasio Survival of the most transferable at the top of Jacob's ladder: Defining and testing the ωB97M(2) double hybrid density functional Paper
03/01/2019 Dr. Hsin-Yu Ko DiStasio/Visiting Scholar Thermal expansion in dispersion-bound molecular crystals Paper
02/22/2019 Elliot Eklund Ananth Thermodynamics and statistical mechanics at negative absolute temperature Paper
02/15/2019 Yang Yang DiStasio Accurate molecular polarizabilities with coupled cluster theory and machine learning Paper
02/08/2019 Nathan London Ananth A classical ride through a conical intersection Paper
02/01/2019 Yan Yang DiStasio Influence of Pore Size on the van der Waals Interaction in Two-Dimensional Molecules and Materials Paper
11/30/2018 Zackary Norberg DiStasio Making the Coupled Cluster Correlation Energy Machine-Learnable Paper
11/16/2018 Kritanjan Polley Loring Nonadiabatic Dynamics via the Symmetrical Quasi-Classical Method in the Presence of Anharmonicity Paper
11/09/2018 Britta Johnson Ananth 1) Correlated electron-nuclear dynamics: Exact factorization of the molecular wavefunction
2) An exact factorization perspective on quantum interferences in nonadiabatic dynamics
11/02/2018 Eric Fuemmeler DiStasio Compressed Representation of Kohn-Sham Orbitals via Selected Columns of the Density Matrix Paper
10/19/2018 Ka Un Lao DiStasio Accurate Noncovalent Interactions via Dispersion-Corrected Second-Order Møller-Plesset Perturbation Theory Paper
10/12/2018 Matthew Church Ananth Tensor-Train Split-Operator Fourier Transform (TT-SOFT) Method: Multidimensional Nonadiabatic Quantum Dynamics Paper
10/05/2018 Brian Ernst DiStasio Machine-Learning-Assisted Materials Discovery Using Failed Experiments Paper
09/28/2018 Elliot Eklund Ananth Quantum theory cannot consistently describe the use of itself Paper
09/21/2018 Yang Yang DiStasio The origin of deficiency of the supermolecule second-order Møller-Plesset approach for evaluating interaction energies Paper
09/14/2018 Nathan London Ananth The Hexaamminecobalt Electron-Exchange Reaction Paper
09/07/2018 Yan Yang DiStasio Beyond Pairwise Additivity in London Dispersion Interactions Paper
08/31/2018 Lijie Tu DiStasio Machine Learning Prediction of Molecular Properties: Accurate Many-Body Potentials and Nonlocality in Chemical Space Paper
06/08/2018 Zachary Norberg DiStasio Testing Semi-empirical Quantum Mechanical Methods on a Data Set of Interaction Energies Mapping Repulsive Contacts in Organic Molecules Paper
06/01/2018 Ken Miyazaki Ananth Intermolecular Packing Effects on Singlet Fission in Oligorylene Dimers Paper
05/25/2018 Kritanjan Polley Loring Symmetrical quasi-classical analysis of linear optical spectroscopy Paper
05/18/2018 Sadrach Pierre Ananth Direct Quantum Dynamics Using Grid-Based Wave Function Propagation and Machine-Learning Potential Energy Surfaces Paper
05/11/2018 Eric Fuemmeler Ananth Fast localized orthonormal virtual orbitals which depend smoothly on nuclear coordinates Paper
05/04/2018 Brian Ernst DiStasio Density-function thermal chemistry and systematic optimization of exchange correlation functionals Paper
04/20/2018 Srinath Ranya Ananth Semiclassical instanton approach Paper
03/30/2018 Prashanth Ramesh Loring Mixed Time-Averaging Semiclassical Initial Value Representation Paper
03/23/2018 Britta Johnsn Ananth On the exact continuous mapping of fermions Paper
03/16/2018 Matthew Church Ananth Observations in Metal Surface Chemistry Paper
02/02/2018 Austin Green Ananth Postmodern Quantum Mechanics Paper
01/26/2018 Lijie Tu DiStasio Machine Learning Molecular Force Fields Paper
11/17/2017 Sadrach Pierre Ananth Photoinduced Proton-Coupled Electron Transfer Paper
11/10/2017 Eric Fuemmeler Ananth Influence of broken-pair excitations on the exact pair wavefunction Paper
11/3/2017 Junteng Jia DiStasio Adaptively Compressed Exchange Operator Paper
10/27/2017 Prashanth Ramesh Loring Spectroscopic Map in Ionic Liquids Paper
10/20/2017 Srinath Ranya Ananth Quantum Game Theory Paper
09/27/2017 Matt Church Ananth Realizations of the delayed-choice experiment Paper
09/22/2017 Austin Green Ananth Quantum, classical and semiclassical adiabaticity
09/01/2017 Elliot Eklund Ananth Ring polymer surface hopping Paper
08/25/2017 Lijie Tu DiStasio Quantum-chemical insights from deep tensor neural networks Paper
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