Exact and approximate wavepacket dynamics techniques, developed in our group and elsewhere, have been utilized to investigate experimentally observable signatures of condensed phase quantum dynamics. Specific processes include resonance Raman spectra of chromophores (e.g. CS2) in solvents of various polarities, electron transfer of mixed valences transition metal complexes in polar solvents and electron stimulated desorption of adsorbates from solid surfaces. [(e.g., CO on Cu].
Theoretical issues include development of (i) numerical algorithms capable of solving the many-body time-dependent Schrodinger Equation, (ii) implementable formalism for extracting spectroscopic observables from condensed phase wavepacket simulations, and (iii) simple models (e.g., of a single particle interacting with an environment) to aid in the interpretation of experimental and simulation data.
Frontiers include (i) quantum dynamics of systems immersed in liquids and other amorphous environments, (ii) determination of Born-Oppenheimer level electronic structure "on the fly" in the course of during nuclear wavepacket dynamical evolution, (iii) accurate treatment of ele ctronuclear coupling effects, for example, in nondiabatic transition processes, and (iv) understanding the effect of applied laser fields on electron transfer reactions.
- "Simple biophysics underpins collective conformations of the intrinsically disordered proteins of the nuclear pore complex," Vovk, A., Gu, C., Opferman, M.G., Kapinos, L.E., Lim, R.Y.H., Coalson, R.D., Jasnow, D., Zilman, A., eLife 5, e10785 (2016)
- "Water and ion permeability of a claudin model: A computational study," Laghaei, R., Yu, A.S.L., Coalson, R.D., Proteins: Structure, Function and Bioinformatics 84, 305 (2016)
- "A Polymer-Brush-Based Nanovalve Controlled by Nanoparticle Additives: Design Principles," Coalson, R.D., Eskandari Nasrabad, A., Jasnow, D., Zilman, A., J. Phys. Chem. B 119, 11858 (2015)
- "Calculation of iron transport through human H-chain ferritin," Laghaei, R., Kowallis, W., Evans, D.G., Coalson, R.D., J. Phys. Chem. A 118, 7442 (2014)
- "Morphology of Polymer Brushes Infiltrated by Attractive Nanoinclusions of Various Sizes," Opferman, MG, Coalson, RD, Jasnow, D, Zilman, A, Langmuir 29, 8584 (2013)