Tags: Physical Seminar


Automatic Differentiation and Computational Chemistry

Automatic Differentiation (AD) is a general method for obtaining derivatives of arbitrarily complex functions in computer programs. Naturally, such a tool would seem invaluable to computational chemistry applications. Some current developments and limitations of applying AD to quantum chemistry techniques presented in the literature are discussed.   


Janus: An Extensible Open-Source Software Package for Adaptive QM/MM Methods


Photoisomerization Dynamics of Stilbenes: Evidence for the Perpendicular Phantom State


PES-Learn: An Open-Source Software Package for the Automated Generation of Machine Learning Models of Molecular Potential Energy Surfaces


Sulfurous Acid: Predicting a Spectrum and Setting the Surface Straight

Sulfurous acid is hypothesized to be a nucleation center for aerosols, but its isolation and characterization have been described as one of the greatest challenges of inorganic chemistry. Consequently, most information about sulfurous acid has come from the more than twenty theoretical studies examining it. However, none of them have performed a comprehensive examination of this surface, and the studies are plagued by problems ranging from basis…


TBA


Universal Potential Energy Surfaces


Illuminating the interaction between small molecules and cell membranes

The membranes of infectious fungi and bacteria have emerged as attractive antimicrobial targets due to the relatively rare occurrences of resistance for those drugs active against them. There exists, however, an incomplete understanding of the mechanisms of action for many such membrane-associated small molecule drugs. Using multiple nonlinear microscopy and spectroscopy techniques we are directly probing native small molecule drugs as they…


Ultrafast X-Ray Molecular Dynamics

Transient absorption in the extreme ultraviolet and x-ray spectral regimes is used to probe chemical dynamics on both the femtosecond and attosecond timescales. Laser-produced high-order harmonics in the soft x-ray can investigate dissociating molecules, ring opening, passage through conical intersections, singlet to triplet transitions, and electronic and vibrational coherences. By extending the probe photon energies to 300 eV in the soft x-ray…


Classical Molecular Dynamics Simulations of Electronically Non-Adiabatic Processes

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