Computational Chemistry

Theory of Liquids and Aqueous Solutions

1. F.T. Marchese. 1990. "Coordination Numbers for Biomolecular Hydration: A Quantitative Method Based on Pattern Recognition Analysis of Monte Carlo Simulations of Aqueous Solutions", Journal of Computational Chemistry, 11, p. 3.

2. F.T.Marchese & D.L.Beveridge. 1986. "Thermal Motion from Monte Carlo Simulations of Aqueous Ionic Solutions", International Journal of Quantum Chemistry, 29.

3. F.T.Marchese, P.K. Mehrotra, & D.L.Beveridge. 1984. "A Monte Carlo Study of the Aqueous Hydration of Formamide At T=25 C. Aqueous Hydration of a Peptide Bond", Journal of Physical Chemistry, 88, p. 5692.

4. F.T.Marchese & D.L.Beveridge. 1984. "Cooperativity of Hydrophobic and Hydrophilic Effects in the Aqueous Hydration of Polyfunctional Solutes", Chemical Physics Letters, 105, p. 431.

5. F.T.Marchese & D.L.Beveridge. 1984."A Pattern Recognition Approach to the Analysis of Geometrical Features of Solvation: Application to the Aqueous Hydration of Li+, Na+, K+ and Cl-", Journal of the American Chemical Society, 106, pp. 3713-3720.

6. D.L. Beveridge, P.K. Mehrotra, M. Mezel, F.T. Marchese G. Ravi-Shankar, S. Swaminathan, and V. Thirumalai. 1983. "Intermolecular Forces and the Structure of Liquid Water", ACS Advances in Chemistry Series: Molecular-Based Study of Fluids, J M. Haile & G A. Mansour (eds), pp. 297-351.

7. F.T. Marchese, P.K. Mehrotra, and D.L. Beveridge. 1982. "Statistical State Solvation Sites: (CHO)_aq_.", In Biophysics of Water, F. Franks &S. Mathias (eds.), John Wiley and Sons, Ltd., Chichester, England.

8. F.T. Marchese, P.K. Mehrotra, and D.L. Beveridge. 1982. "Transferrable Potential Functions From Quantum Mechanical Calculations of Intermolecular Interaction Energies", Journal of Physical Chemistry, 86, p. 2592.

9. D.L. Beveridge, P.K. Mehrotra, M. Mezel, F.T. Marchese. G. Ravi-Shankar, and V. Thirumalai. 1981. "Liquid State Computer Simulation of Biomolecular Solvation Problems in Quantum Chemistry in Biomedical Science", Annals of the New York Academy of Science, 367, p. 108.

10. P.K. Mehrotra, F.T.Marchese, and D.L. Beveridge. 1981. "Statistical State Solvation Sites", Journal of the American Chemical Society, 103, p. 672.

11. F.T. Marchese, P.K. Mehrotra, and D.L. Beveridge. 1981. "A Revised Intermolecular Potential Function for the Water Dimer in the EPEN/2 Form", Journal of Physical Chemistry, 85, p.1.

Molecular Properties and Spectroscopy

12. F.T.Marchese & H.H.Jaffe.1981. "The Calculation of Ground and Excited Doublet State Molecular Polarizabilities by the CNDO/S-CI Method", Journal of Molecular Structure (Theochem), 1981, 86, p.97.

13. F.T.Marchese, H.H.Jaffe, and C.J.Seliskar. 1980. "The Use of CNDO/S in Spectroscopy. XVI. Multiple Photon ICR Photodissociation Spectra", Journal of Chemical Physics, 72, p. 7.

14. F.T.Marchese, H.H.Jaffe, and C.J.Seliskar. 1980. "The Use of CNDO/S in Spectroscopy. XV. Two Photon Absorption", Journal of Chemical Physics, 72, p. 4204.

15. F.T.Marchese & H.H.Jaffe. 1977. "The Calculation of Ground and Excited State Molecular Polarizabilities: A Simple Perturbation Treatment", Theoretica Chimica Acta, 45, p. 241.

Molecular Structure and Hydrogen Bonding Theory

16. J.E. Del Bene, G.T. Worth, F.T. Marchese, and M.E. Conrad. 1975. "An Ab Initio Molecular Orbital Study of Substituted Carbonyl Compounds", Theoretica Chimica Acta, 36, p. 195.

17. J.E. Del Bene and F.T. Marchese. 1973. "Molecular Orbital Theory of the Hydrogen Bond. V. Hydrogen Bonding through the Lone Pair and the Pi System in HF-HCN", Journal of Chemical. Physics, 58, p. 926.