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Marshall D. Newton

Marshall D. Newton

Senior Chemist Emeritus

Chemistry Division
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

Electron- and Photo-Induced Processes for Molecular Energy Conversion

Research Iinterests

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

Professional Employment and Awards

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

Representative Publications

Impact of Temperature and Non-Gaussian Statistics on Electron Transfer in Donor−Bridge−Acceptor Molecules
Morteza M. Waskasi, Marshall D. Newton, and Dmitry V. Matyushov
J. Phys. Chem B, in press (2017).

Solvent-Induced Shift of Spectral Lines in Polar-Polarizable Solvents
Dmitry V. Matyushov and Marshall D. Newton
J. Phys. Chem A, 119, 2232 (2017).

Free energy functionals for polarization fluctuations: Pekar factor revisited
Mohammadhasan Dinpajooh, Marshall D. Newton, and Dmitry V. Matyushov
J. Chem. Phys., 146, 064504 (2017).

Electron Localization of Anions Probed by Nitrile Vibrations
Tomoyasu Mani, David C. Grills, Marshall D. Newton, and John R. Miller
J. Am. Chem. Soc 137, 10979 (2015).

Extension of Hopfield’s Electron Transfer Model to Accommodate Site-Site Correlation
Marshall D. Newton
J. Phys. Chem B 119, 14728 (2015).

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, 7221 (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)