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

Marshall D. Newton Named Senior Scientist Emeritus

Thermal, Photo- and Radiation-Induced Reactions in Condensed Media


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


B.A. Dartmouth College, 1961
M.A. Dartmough College, 1963
Ph.D. Harvard University, 1966


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, 5/81-12/08
Senior Chemist Emeritus BNL, 1/09 - present
Fellow, American Academy of Arts and Sciences, 10/13 -present



Multi-State Treatments of the Electronic Coupling in Donor-Bridge-Acceptor Systems:  Insights and Caveats from a Simple Model
Robert J. Cave and Marshall D Newton
J. Phys. Chem A 118, xxx. (2014) 

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, 14361 (2010)

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, 20449 (2010)

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)

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Last Modified: July 8, 2014