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.
- "Free energy of nanoparticle binding to multivalent polymeric substrates," Chad Gu, Rob D. Coalson, David Jasnow, and Anton Zilman, J. Phys. Chem. B 121, 6425 (2017)
- "Precise control of polymer coated nanopores by nanoparticle additives: Insights from computational modeling," Afshin Eskandari Nasrabad, David Jasnow, Anton Zilman, and Rob D. Coalson, Journal of Chemical Physics 145, 064901 (2016)
- "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)
- "A lattice relaxation algorithm for three-dimensional Poisson-Nernst-Planck theory with application to ion transport through the gramicidin A channel," MG Kurnikova, RD Coalson, P Graf, A Nitzan, Biophysical Journal 76.2 (1999)
- "Molecular basis for cation selectivity in claudin-2–based paracellular pores: identification of an electrostatic interaction site," Alan S.L. Yu, Mary H. Cheng, Susanne Angelow, Dorothee Günzel, Sanae A. Kanzawa, Eveline E. Schneeberger, Michael Fromm, Rob D. Coalson, Journal of General Physiology 133.1 (2009)
- "A nonequilibrium golden rule formula for electronic state populations in nonadiabatically couples systems," RD Coalson, DG Evans, A Nitzan, Journal of Chemical Physics 101.1 (1994)
- "Three-dimensional Poisson-Nernst-Planck theory studies: Influence of membrane electrostatics on gramicidin A channel conductance," AE Cardenas, RD Coalson, MG Kurnikova, Biophysical Journal 79.1 (2000)
- "Fourier path-integral Monte Carlo methods: Partial averaging," JD Doll, RD Coalson, DL Freeman, Physical Review Letters 55.1 (1985)
- "Effects of cross-linking on partitioning of nanoparticles into a polymer brush: Coarse grained simulations test simple approximate theories," M Ozmaian, D Jasnow, AE Nasrabad, A Zilman, and RD Coalson. Journal of Chemical Physics 148.2 (2018)
- "Controlling the Surface Properties of Binary Polymer Brush-Coated Colloids via Targeted Nanoparticles" Ozmaian, M., Freitas, B.A., Coalson, R.D. Journal of Physical Chemistry B
- “Calculating tracer currents through narrow ion channels: Beyond the independent particle model." Coalson, R.D., Jasnow, D. Journal of Physics Condensed Matter
- "Effects of cross-linking on partitioning of nanoparticles into a polymer brush: Coarse-grained simulations test simple approximate theories." Ozmaian, M., Jasnow, D., Eskandari Nasrabad, A., Zilman, A., Coalson, R.D. Journal of Chemical Physics 148(2),024902. (2018).
- "Driven water/ion transport through narrow nanopores: A molecular dynamics perspective." Coalson, R.D. Faraday Discussions 209, pp. 249-257. (2018).
- "Free Energy of Nanoparticle Binding to Multivalent Polymeric Substrates." Gu, C., Coalson, R.D., Jasnow, D., Zilman, A. Journal of Physical Chemistry B 121(26), pp. 6425-6435. (2017).