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)
"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)
"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)
"Fourier path-integral Monte Carlo methods: Partial averaging," JD Doll, RD Coalson, DL Freeman, Physical Review Letters 55.1 (1985)
"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)
- “Discrete-state representation of ion permeation coupled to fast gating in a model of ClC chloride channels: Comparison to multi-ion continuous space brownian dynamics simulations,” Coalson RD, Cheng MH, J. Phys. Chem. B, 114, 1424 (2010)
- “The electrostatics of VDAC: Implications for selectivity and gating,” Choudhary OP, Ujwal R, Kowallis W, Coalson R, Abramson J, Grabe M, J. Mol. Bio., 396, 580 (2010)
- “Discrete-state model of coupled ion permeation and fast gating in ClC chloride channels,” Coalson RD, J. Phys. A, 41, 115001 (2009)
- “Effectiveness of perturbation theory approaches for computing non-condon electron transfer dynamics in condensed phases,” Cook WR, Coalson RD, Evans DG, J. Phys. Chem. B, 113, 11437 (2009)
- “Dynamic linear response theory for conformational relaxation of proteins,” Essiz SG, Coalson RD, J. Phys. Chem. B, 113, 10859 (2009)