Fernando O. Raineri

Theoretical Chemistry

My research is focused on the study of time-dependent processes in liquids and solutions, an important goal being to understand them at the microscopic level. The basic tools are the techniques of modern nonequilibrium statistical mechanics, with a major emphasis in developing simple but accurate approximations that do not require extensive computations. The current work is directed at understanding the influence of the solvent (through equilibrium and nonequilibrium solvation) on the rates of electron transfer and of bond-breaking and bond-forming reactions in solution. An important objective is the development of accurate approximation methods for the study of the influence of the enviroment on complex photoreactive systems, such as dyads and triads comprising covalently bonded electron donors and acceptors designed to achieve fast charge transfer over large distances.

"New mean-energy formulae for free energy differences. Raineri FO, Stell G, and Ben-Amotz D. MOLECULAR PHYSICS 103(21-23), 3209-3221 Nov 2005

Solvation thermodynamics: Theory and applications. Ben-Amotz D, Raineri FO, and Stell G. JOURNAL OF PHYSICAL CHEMISTRY B, 109, 6866-6878 Mar 2005

Progress in thermodynamic perturbation theory and self-consistent Ornstein-Zernike approach relevant to structural arrest problems. Raineri FO, Stell G, and Ben-Amotz D. JOURNAL OF PHYSICS: CONDENSED MATTER 16 S4887-S4900 2004

Debye-Hückel theory for charge-aligned needles and for polyelectrolyte solutions. Høye J, Raineri FO, Stell G, and Routh J. JOURNAL OF STATISTICAL PHYSICS 110(3-6) 835-860 Mae 2003

Dielectrically nontrivial closures for the RISM integral equation. Raineri FO, Stell G. JOURNAL OF PHYSICAL CHEMISTRY B, 105 (47): 11880-11892 NOV 29 2001

Nonlinear approach to nonequilibrium solvation, Raineri FO and Friedman HL. ZEITSCHRIFT FUR PHYSIKALISCHE CHEMIE 214(7) 929-955 2000

Progress in the theory of solutions. Raineri FO, Friedman HL, and Akiyama R., in STATISTICAL MECHANICS: PRINCIPLES AND CHEMICAL APPLICATIONS, edited by B. L. Tembe (Narosa Publishing House, 2000, New Dehli)

Phase separation in the site-asymmetric primitive model. Raineri FO, Routh JP, Stell G. JOURNAL DE PHYSIQUE IV, 10 (P5): 99-104 MAR 2000

Single-ion contributions to activity coefficient derivatives, second moment coefficients, and the liquid junction potential. Raineri FO, Friedman HL, Stell G. JOURNAL OF SOLUTION CHEMISTRY, 28 (5): 463-488 MAY 1999

Solvent control of electron transfer reactions. Raineri FO, Friedman HL. ELECTRON TRANSFER-FROM ISOLATED MOLECULES TO BIOMOLECULES, PT 2. ADVANCES IN CHEMICAL PHYSICS, 107: 81-189 1999

Complex-valued Hamiltonian route to probability densities in molecular solvents. Raineri FO, Perng BC, Friedman HL. ZEITSCHRIFT FUR PHYSIKALISCHE CHEMIE-INTERNATIONAL JOURNAL OF RESEARCH IN PHYSICAL CHEMISTRY & CHEMICAL PHYSICS, 204: 109-134 Part 1-2 1998

A simple power-law approximation for the solvation time correlation function. Raineri FO, Friedman HL, Perng BC. JOURNAL OF MOLECULAR LIQUIDS, 73-4: 419-432 NOV 1997

A fluctuating charge density formulation of the dielectric behavior of liquids - with applications to equilibrium and nonequilibrium solvation. Raineri FO, Perng BC, Friedman HL.ELECTROCHIMICA ACTA, 42 (18): 2749-2761 1997

Like-sign ion pairs. Friedman HL, Raineri FO. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 213: 245-PHYS Part 2 APR 13 1997

Energetics of charge transfer reactions in solvents of dipolar and higher order multipolar character .1. Theory. Perng BC, Newton MD, Raineri FO, Friedman HL. JOURNAL OF CHEMICAL PHYSICS, 104 (18): 7153-7176 MAY 8 1996

Energetics of charge transfer reactions in solvents of dipolar and higher order multipolar character .2. Results. Perng BC, Newton MD, Raineri FO, Friedman HL. JOURNAL OF CHEMICAL PHYSICS, 104 (18): 7177-7204 MAY 8 1996

Molecular theory of solvation processes in dipolar and nondipolar solvents. Friedman HL, Raineri FO, Perng BC. JOURNAL OF MOLECULAR LIQUIDS, 65-6: 7-14 NOV 1995

Nonequilibrium solvation and thermodynamic integration free-energyations. Raineri FO. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 210: 260-PHYS Part 2 AUG 20 1995

Surrogate hamiltonian description of solvation dynamics - site number density and polarization charge-density formulations. Friedman HL, Raineri FO, Hirata F, Perng BC. JOURNAL OF STATISTICAL PHYSICS, 78 (1-2): 239-266 JAN 1995