Department of Chemistry



Rob Coalson



Chevron Science Center
219 Parkman Avenue

Pittsburgh, PA 15260

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Research Overview

Theory of Chemical Dynamics

Quantum Dynamics Theory, with Application to Condensed Phase Systems

Exact and approximate wavepacket dynamics techniques, developed in our group and elsewhere, have been utilized to investigate experimentally observable signatures of condensed ph ase quantum dynamics. Specific processes include resonance Raman spectra of chromophores (e.g. CS) in solvents of various polarities, electron transfer of mixed valences transition metal complexes in polar solvents and e lectron 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. 

Colloid Science: Structural and Dynamics of Charged Polystyrene Sphere Suspensions

We are interested in the properties of highly charged polystyrene spheres (diameter ca. 0.1 micron) suspended in aqueous ionic solutions. To minimize Coulombic rep ulsions, these polyballs can order into a solid phase; melting is caused by addition of a sufficient quantity of impurity ions that shield the polyballs. Current work centers around quantification of the fundamental inter-polyball forces as a function of impurity ion concentration, polyball charge, etc. Also underway are studies of the structure and stability of novel polyball structures (including materials made by embedding colloid crystals in polymer films and gels), and investigation of nonequilibrium dynamics of these suspensions (e.g., response to laser heating and shearing)

Design of Dielectric Waveguides

Design of Dielectric Waveguides. Interest in electro-optic integration of GaAs derived materials has spurred characterization of the field-induced optical properties of multi-quantum well structures. We compute numerical solutions to Maxwellís Equations in order to predict the characteristics of optical waveguides made from such structures. Recently, we have applied optimal central theory to aid in the design of these and other optical waveguides. Also of interest are a microscopic understanding of optical absorption and electrical conduction processes in these materials and the influence of such microscopic properties on the macroscopic electromagnetic fields that propagate through waveguides.


  • NSF Presidential Young Investigator, 1986-91
  • Alfred P. Sloan Foundation Fellow, 1989-91
  • Camille and Henry Dreyfus Teacher-Scholar, 1990-94
  • Chancellor's Distinguished Research Award, University of Pittsburgh, 1995


“Morphology of Polymer Brushes Infiltrated by Attractive Nanoinclusions of Various Sizes,” Opferman, MG, Coalson, RD, Jasnow, D, Zilman, A, LANGMUIR, Vol. 29, 2013, Pages 8584-8591
“Metal binding sites of human H-chain ferritin and iron transport mechanism to the ferroxidase sites: A molecular dynamics simulation study,” Laghaei R, Evans DG, Coalson, RD, PROTEINS-STRUCTURE FUNCTION AND BIOINFORMATICS, Vol. 81, 2013, Pages 1042-1050
“Langevin Dynamics Simulation of 3D Colloidal Crystal Vacancies and Phase Transitions,” R. Laghaei, S.A. Asher and R.D. Coalson, Journal of Physical Chemistry B, Vol. 117, 2013, Pages 5271-5279
“Surface plasmon polaritons and optical transmission through a vortex lattice in a film of type-II superconductor,” Berman OL, Lozovik YE, Kolesnikov AA, Bogdanova MV, Coalson RD, JOURNAL OF THE OPTICAL SOCIETY OF AMERICA B-OPTICAL PHYSICS, Vol. 30, 2013, Pages 909-913
“Energetics and Ion permeation Characteristics in a Glutamate-Gated Chloride (GluCl) Receptor Channel,” Cheng MH, Coalson RD, JOURNAL OF PHYSICAL CHEMISTRY B, Vol. 116, 2012, Pages 13637-13643
“Response of Rotation-Translation Blocked Proteins Using Langevin Dynamics on a Locally Harmonic Landscape,” Manson AC, Coalson RD, JOURNAL OF PHYSICAL CHEMISTRY B, Vol. 116, 2012, Pages 12142-12158
“Morphological control of grafted polymer films via attraction to small nanoparticle inclusions,” Opferman MG, Coalson RD, Jasnow D, Zilman A, PHYSICAL REVIEW E, Vol. 86, 2012, Pages 031806
“Molecular Dynamics Investigation of Cl- and Water Transport through a Eukaryotic CLC Transporter,” Cheng MH, Coalson RD, BIOPHYSICAL JOURNAL, Vol. 102, 2012, Pages 1363-1371
“Physical Modeling of the Conformational Dynamics of the Flexible Unfolded Proteins of the Nuclear Pore Complex,” Zilman A, Opferman M, Coalson R, Jasnow D, Welch P, BIOPHYSICAL JOURNAL, Vol. 102, 2012, Pages 526A-526A
“Molecular Dynamics and Brownian Dynamics Investigation of Ion Permeation and Anesthetic Halothane Effects on a Proton-Gated Ion Channel,” Cheng MHY, Coalson RD, Tang P, Journal of the American Chemical Society, Vol. 132, 2010, Pages 16442-16449
“Calcium Inhibits Paracellular Sodium Conductance through Claudin-2 by Competitive Binding,” Yu ASL, Cheng MH, Coalson RD, Journal of Biological Chemistry, Vol. 285, 2010, Pages 37060-37069
“The Electrostatics of VDAC: Implications for Selectivity and Gating,” Choudhary OP, Ujwal R, Kowallis W, Coalson R, Abramson J, Grabe M, JOURNAL OF MOLECULAR BIOLOGY, Vol. 396, 2010, Pages 580-592
“Effectiveness of Perturbation Theory Approaches for Computing Non-Condon Electron Transfer Dynamics in Condensed Phases,” Cook WR, Coalson RD, Evans DG, JOURNAL OF PHYSICAL CHEMISTRY B, Vol. 113, 2009, Pages 11437-11447
“Dynamic Linear Response Theory for Conformational Relaxation of Proteins,” Author(s): Essiz SG, Coalson RD, JOURNAL OF PHYSICAL CHEMISTRY B, Vol. 113, 2009, Pages 10859-10869
“Molecular Basis for Cation Selectivity in Claudin-2-based Paracellular Pores: Identification of an Electrostatic Interaction Site,” Yu ASL, Cheng MH, Angelow S, Gunzel D, Kansawa SA, Schneeberger EE, Fromm M, Coalson RD, JOURNAL OF GENERAL PHYSIOLOGY, Vol. 133, 2009, Pages 111-127
“In Silico Models for the Human alpha 4 beta 2 Nicotinic Acetylcholine Receptor,” Haddadian EJ, Cheng MHY, Coalson RD, Xu Y, Tang P, JOURNAL OF PHYSICAL CHEMISTRY B, Vol. 112, 2008, Pages 13981-13990
“Computational prediction of ion permeation characteristics in the glycine receptor modified by photo-sensitive compounds,” Cheng MH, Coalson RD, Cascio M, Kurnikova M, JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN, Vol. 22, 2008, Pages 563-570
“Discrete-state model of coupled ion permeation and fast gating in ClC chloride channels,” Coalson RD, JOURNAL OF PHYSICS A-MATHEMATICAL AND THEORETICAL, Vol. 41, 2009, Pages 115001
“Partitioning of a polymer chain between a confining cavity and a gel,” Tsonchev S, Coalson RD, Duncan A, PHYSICAL REVIEW E, Vol. 76, 2007, Pages 041804, Part 1
“Langevin dynamics of molecules with internal rigid fragments in the harmonic regime,” Essiz SG, Coalson RD, JOURNAL OF CHEMICAL PHYSICS, Vol. 127, 2007, Pages 104109