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Marshall D. Newton
 Senior Chemist
Emeritus
Chemistry
Department
Building 555
Brookhaven National Laboratory
P.O. Box 5000
Upton, NY 11973-5000
Phone: (631) 344-4366
FAX: (631) 344-5815
e-mail
Thermal, Photo- and
Radiation-Induced Reactions in Condensed Media
Injection of
Electrons and Holes into Nanostructures
RESEARCH INTERESTS
Mechanistic analysis of electron transfer kinetics:
thermal and photoinitiated; intra- and intermolecular; homogeneous and
interfacial.
Calculation of nonequilibrium solvation thermodynamics for electron transfer
( free energies and entropies) using quantum chemical techniques,
molecular-level force fields, and dielectric continuum models.
Formulation of compact electronic state spaces for modeling electron
transfer, using optical spectroscopic data
EDUCATION
B.A. Dartmouth College, 1961
M.A. Dartmough College, 1963
Ph.D. Harvard University, 1966
PROFESSIONAL EMPLOYMENT
NSF Postdoctoral Fellow, Oxford University, Oxford, England, 1966-67;
NIH Postdoctoral Fellow, Carnegie-Mellon University, Pittsburgh, PA,
1967-68;
Mellon Fellow, Carnegie-Mellon University, Pittsburgh, PA, 1968-69;
Associate Chemist, Brookhaven National Laboratory, 12/69-6/73;
Chemist, BNL, 7/73-6/75;
Chemist, with tenure, BNL, 7/75-3/79;
Assistant Chairman, BNL, 4/79-12/87;
Senior Chemist, BNL, 5/81-present
REPRESENTATIVE PUBLICATIONS
Reduced Electronic Spaces for Modelling Donor/Acceptor Interactions
Robert J. Cave, Stephen T. Edwards, and J. Andrew Kouzelos, and Marshall D.
Newton
J. Phys. Chem. B 114 (in press).
Characterizing the Locality of Diabatic States for Electronic Excitation
Transfer By Decomposing the Diabatic Coupling
Josh Vura-Weis, Marshall Newton, Michael Wasielewski and Joseph Subotnik
J. Phys. Chem. C 114 (in press).
The Spectral Elucidation versus the X-ray Structure of the Critical
Precursor Complex in Bimolecular Electron Transfers. Application of
Theoretical/Experimental Solvent Probes to Ion-Radical (Redox) Dyads.
Sergiy V. Rosokha, Marshall D. Newton, Almaz S. Jalilov and Jay K. Kochi
J. Am. Chem. Soc. 130, 1944 (2008)
First-principles Studies on the Structural and Electronic
Properties of (Ga1-xZnx)(N1-xOx) Solid Solution Photocatalyst.
Linlin Zhao, James T. Muckerman, and Marshall D. Newton
J. Phys. Chem C 112, 3439 (2008)
The role of dielectric continuum models in electron transfer: theoretical
and computational aspects
Marshall Newton
In “Continuum Solvation Models in Chemical Physics: From Theory to
Applications”, Eds., B. Mennucci and R. Cammi, John Wiley & Sons, Ltd., New
York (2007), p389.
Interfacial bridge-mediated electron transfer: mechanistic analysis based on
electrochemical kinetics and theoretical modeling
Marshall D. Newton and John F. Smalley
Phys. Chem. Chem. Phys. 9, 555 (2007)
Closed form expressions of quantum electron transfer rates based
on the stationary phase approximation
Seogjoo Jang and Marshall D. Newton
J. Phys. Chem. B 110, 18996 (2006)
Activation Entropy of Electron Transfer Reactions
A. Milischuk, D. V. Matyushov, and M. D. Newton
Chem. Phys. 324, 172 (2006)
Mulliken-Hush Elucidation of the Encounter (Precursor) Complex in
Intermolecular Electron Transfer via Self–Exchange of Tetracyanoethylene
Anion-Radical
S.V. Rosokha, M.D. Newton, M. Head-Gordon, and J.K. Kochi
Chem. Phys. 324, 117 (2006)
Electronic structure of S-C6H5 self-assembled monolayers on
Cu(111) and Au(111) substrates
V. Perebeinos and M. D. Newton
Chem. Phys. 319, 159 (2005)
A Theoretical Investigation of Charge Transfer in Several Substituted
Acridinium Ions
J. Lappe, Robert J. Cave, M. D. Newton, and I.V. Rostov
J. Phys. Chem. B109, 6610 (2005)
Interfacial Electron-Transfer Kinetics of Ferrocene Through
Oligophenyleneethynylene Bridges Attached to Gold Electrodes as Constituents
of Self-Assembled Monolayers: Observation of a Non-Monotonic Distance
Dependence
John F. Smalley, Sandra B. Sachs, Christopher E. D. Chidsey, Stephen P.
Dudek, Hadley D. Sikes, Stephen E. Creager, C. J. Yu, Stephen W. Feldberg,
and Marshall D. Newton
J. Am. Chem. Soc. 126, 14620 (2004)
Thermal and Optical Electron Transfer Involving Transition Metal Complexes:
Insights from Theory and Computation
M. D. Newton
Coord. Chem. Reviews 238, 167 (2003)
Adiabatic Interfacial Electron Transfer over 26 Å through
Oligophenylenevinylenes
H. D. Sikes, J.F. Smalley, S. P. Dudek, A. R. Cook, M. D. Newton C. E. D.
Chidsey and S. W. Feldberg
Science. 291, 1519-23 (2001)
Classical and Quantum Simulation of Electron Transfer Through a Polypeptide
L. W. Ungar, M. D. Newton and G. A. Voth
J. Phys. Chem. B103, 7367-7382 (1999)
Last Modified: January 17, 2013
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