Selected Publications - David Coker
"Adiabatic representation of Non-adiabatic time correlation functions in condensed phase systems:
new linearized path integral methods", Sara Bonella and David F. Coker, in preparation for Paris
meeting book, Editors: David Micha and Irene Burghardt, (Springer-Verlag, Berlin, 2006)
"Linearized path integral methods for quantum time correlation functions", David F. Coker
and Sara Bonella,Chapter in preparation for Erice Book, (2006)
"Quantum statistical dynamics with trajectories"",Giovanni Ciccotti, David F. Coker,
and Raymond Kapral, Submitted, Editors: David Micha and Irene Burghardt, (Springer-Verlag, Berlin, 2006)
"Trajectory study of supercollision relaxation in highly vibrationally excited pyrazine and
CO2", Z. Li, R. Sansom, S. Bonella, D.F. Coker, and A.S. Mullin, J. Phys. Chem. A 109,
7657-7666 (2005)
"Land-map, a linearized approach to non-adiabatic dynamics using the mapping formalism", S. Bonella and D.F. Coker, J. Chem. Phys. 122, 194102-13 (2005)
"A Linearized Path Integral Mapping Hamiltonian approach for non-adiabatic quantum time correlation
functions for condensed phase reactions", S. Bonella and D.F. Coker, PNAS 102, 6715-6719 (2005)
"Linearized, time-dependent, non-adiabatic quantum correlation functions", S. Bonella and D.F. Coker,
Comp. Phys. Commun. 169, 267-273 (2005)
"An Adiabatic Linearized Path Integral Approach for Quantum Time Correlation Functions: Electronic Transport
in Metal-Molten Salt Solutions", S. Causo, G. Ciccotti, S. Bonella, D. Montemayor, and D.F. Coker, J. Phys. Chem. B
109 6855-6865 (2005)
"Ion pair state emission ofI2 in rare gas matrices: Effects of solvent induced symmetry breaking,",
N. Yu, and D.F. Coker, Mol. Phys. 102 1031-1044 (2004)
"Ultrafast non-adiabatic dynamics: Quasiclassical calculation of the transient photoelectron spectrum of
I2-·(CO2)8 clusters", N. Yu, C.J. Margulis and D.F. Coker, J. Chem. Phys.
120 3657-3664 (2004)
"Electronic transport in disordered n-alkanes: From fluid methane to amorphous polyethylene",
D. Cubero, N. Quirke, and D.F. Coker, J. Chem. Phys. 119 2669-2679 (2003)
"Electronic states for excess electrons in polyethylene compared to long chain alkanes,",
D. Cubero, N. Quirke, and D.F. Coker, Chem. Phys. Letts. 370 21 (2003)
"Semi-classical implementation of the mapping Hamiltonian approach for non-adiabatic dynamics: Focused
initial distribution sampling" S. Bonella and D.F. Coker, J. Chem. Phys. 118 4370-4385 (2003)
"Influence of solvation environment on excited state avoided
crossings and photo-dissociation dynamics",N. Yu, C.J. Margulis,
and D.F. Coker, J. Phys. Chem. B 105 6728-6737 (2001)
"Symmetry breaking of the triiodide ion in acetonitrile solution"
C.J. Margulis, D.F. Coker, and R.M. Lynden-Bell, Chem. Phys. Lett.
341 557-560 (2001)
"A semi-classical limit for the mapping Hamiltonian
approach to electronically non-adiabatic dynamics", S. Bonella and
D.F. Coker, J. Chem. Phys. 114 7778-7789 (2001)
"Semiclassical implementation of mapping Hamiltonian methods for general
nonadiabatic problems", S. Bonella and D.F. Coker, Chem. Phys.
268 323-334 (2001)
"Computational study of molecular hydrogen in zeolite Na-A Part II:
Density of rotational states and inelastic neutron scattering spectra",
Jennifer A. MacKinnon, Juergen Eckert, David F. Coker and Amy L.R. Bug, J. Chem. Phys.
114 10137-10150 (2001)
"Modelling solvation of excited electronic states of flexible polyatomic
molecules: DIM for I3 in argon clusters", C.J. Margulis and D.F.Coker,
J. Chem. Phys. 114 6744 (2001)
"A Monte Carlo study of the symmetry breaking of I3- in
aqueous solution using multistate diabatic Hamiltonian", C.J. Margulis,
D.F. Coker, and R.M. Lynden-Bell, J. Chem. Phys. 114 367-376
(2001)
"Applying DIM for flexible polyatomic electronic excited states:
The I3 molecule", C.J. Margulis and D.F. Coker,
J. Chem. Phys. 113, 6113-6121 (2000)
"Vibrational dynamics of the I3 radical: A semiempirical
potential surface, and semiclassical calculation of the anion photo-electron
spectrum", C. Margulis, D.A. Horner, S. Bonella, and D.F.
Coker, J. Phys. Chem. A 103 9552-9563 (1999)
"Computational study of molecular hydrogen in zeolite Na-A
Part I: Potential energy surfaces and thermodynamic separation factors
for ortho and para hydrogen", Cherry-Rose Anderson, David
F. Coker, Juergen Eckert and Amy L.R. Bug, J. Chem. Phys. 111,
7599-7613 (1999)
"Classical mechanics and the spreading of localized wavepackets
in condensed phase molecular systems", M.F. Herman and D.F.
Coker, J. Chem. Phys. 111, 1801-1808 (1999)
"Nonadiabatic molecular dynamics simulations of the photofragmentation
and geminate recombination dynamics in size-selected I2-
·(CO2)n cluster ions.", C. Margulis and D.F. Coker, J.
Chem. Phys. 110, 5677-5690 (1999)
"Thermal average time correlation functions from nonadiabatic
MD: Application to rate constants for condensed phase non-adiabatic
reactions", D.F. Coker, H.S. Mei, and J.P. Ryckaert, pp.
539 - 582 in "Classical and Quantum Dynamics in Condensed
Matter Simulations", Eds. B.J. Berne, G. Ciccotti, and D.F.
Coker, (World Scientific, 1998)
"Nonadiabatic molecular dynamics methods for diffusion",
D. Laria, G. Ciccotti, D.F. Coker, R. Kapral, and M. Ferrario, pp
697 - 720 in "Classical and Quantum Dynamics in Condensed
Matter Simulations", Eds. B.J. Berne, G. Ciccotti, and D.F.
Coker, (World Scientific, 1998)
"Nonadiabatic Molecular Dynamics Simulation of Ultrafast
Pump-Probe Experiments on I2 in Solid Rare Gases", V.S.
Batista and D.F. Coker, J. Chem. Phys. 106, 6923-6941 (1997)
"Nonadiabatic Molecular Dynamics Simulation of the Photofragmentation
and Geminate Recombination Dynamics in Size-Selected I2-
·Arn cluster ions", V.S. Batista and D.F. Coker, J. Chem.
Phys. 106, 7102-7116 (1997)
"Research note on the semiclassical limit of the intermediate
scattering function", S. Bonella, G. Ciccotti, and D.F.
Coker, Molec. Phys. 89, 1203-1207 (1996)
"Nonadiabatic Molecular Dynamics Simulation of Photodissociation
of I2 in Liquid Xenon", V. Batista and D.F. Coker, J.
Chem. Phys. 105, 4033-4054 (1996)