Richard A. Friesner
Department of Chemistry
3000 Broadway, mail code 3110
New York , NY 10027

work : +1 212-854-7606
fax : +1 212-854-7454

Friesner Group

1990 - 1994 Publications

58.              Belhadj, M., J.M. Jean, R.A. Friesner, J. Schoonover, and W.H. Woodruff,Theoretical Analysis of Resonance Raman Spectra from the Blue coppor Protein Azurin, J. Phys. Chem. 94, 2160-2166 (1990).

59.              Ringnalda, M., Y. Won, and R. Friesner, Pseudospectral Hartree-Fock Calculations on Glycine, J. Chem. Phys. 92, 1163 (1990)

60.              Kavanaugh, T., M. Friedrichs, R.A. Friesner, and A.J. Bard, A New Method for Electrochemical Simulations.  II. Cyclic Voltammetry and Heterogeneous Chemical Kinetics, J. Electroanal. Chem. 283, 1 (1990)

61.              Leforestier, C., R. H. Bisseling, C. Cerjan, M. D. Fiet, R. Friesner, A. Guldberg, A. Hammerich, G. Jolicard, W. Karrlein, H.-D. Meyer, N. Lipkin, O. Roncero and R. Kosloff, A comparison of different propagation schemes for the time dependent Schroedinger equation, J. Comput. Phys., 94, 1, 59-80, (1991).

62.              Won, Y., J.-G. Lee, M. Ringnalda, and R. Friesner, Pseudospectral Hartree-Fock Gradient Calculations, J. Chem. Phys. 94, 8152 (1991)

63.              Byers, J., S. Parson, R. Friesner, and S. E. Webber,   Efficient Numerical Simulation of the Time Dependence of Electronic Energy Transfer in Polymers. II. Short Range Transfer and Forster Trapping, Macromolecules 23, 4835 (1990).

64.              Friesner, R., L. Tuckerman, B. Dornblaser, and T. Russo,  A  Method for Exponential Propagation of Large Systems of Stiff Nonlinear Differential Equations, J. Sci. Comp. 4, 327  (1989).

65.              Langlois, J.-M., R. Muller, T. Coley, W. A. Goddard III, M. Ringnalda, Y. Won, and R. Friesner,  Pseudospectral Generalized Valence Bond Calculations: Application to Methylene, Ethylene, and Silylene, J. Chem. Phys. 92, 7488  (1990).

66.              Ramakrishna, M.V., and R. A. Friesner, Theoretical Spectroscopy of Semiconductor Clusters, SPIE Proceedings 1599, 85 (1991).

67.              Ringnalda, Murco N., Mahfoud Belhadj, and Richard A. Friesner, Pseudospectral Hartree-Fock Theory: Applications and Algorithmic Improvements, J. Chem. Phys. 93, 3397-3407 (1990)

68.                  Bard, Allen J., Guy Denuault, Richard A. Friesner, Bright C. Dornblaser, and Laurette S. Tuckerman, Scanning Electrochemical Microscopy: Theory and Application of the Transient (Chronoamperometric) SECM Response, Analytical Chemistry, 63, 1282-1288 (1991).

69.              Webster, Frank, P.J. Rossky, and R.A. Friesner, Nonadiabatic processes in condensed matter: semi-classical theory and implementation, Computer Physics Communications (North Holland) 63, 494-522 (1991).

70.              Webster, F., J. Schnitker, M. Friedrichs, R. Friesner, and P. Rossky, Solvation Dynamics of the Hydrated Electron: A Nonadiabatic Quantum Simulation, Phys. Rev. Lett. 66, 3172 (1991)

71.              Jean, J.M., G. R. Fleming, and R. Friesner, Classical and Quantum Models of Activationless Reaction Dynamics, Ber. Bunsenges Phys. Chem. 95, 253 (1991)

72.              Sigeti, D.E., Xiadong Zhang, M. S. Friedrichs, and R. A. Friesner, Mobility Edge in Quantum Percolation: Fractal Character of Eigenfunctions and a Relation for the Correlation Dimension, Phys. Rev. B 44, 614 (1991)

73.              Ramakrishna, M. V. and R. A. Friesner, Quantum Confinement Effects in Semiconductor Clusters, J. Chem. Phys 95, 8309 (1991).

74.              Ramakrishna, M.V., and R. A. Friesner, Exciton Spectra of Semiconductor Clusters, Phys. Rev. Lett. 67, 629 (1991).

75.              Friesner, Richard A., New Methods for Electronic Structure Calculations on Large Molecules, Ann. Rev. Phys. Chem.  42, 341 (1991)

76.              Ramakrishna, M.V., and R. A. Friesner,  Prediction of Anomalous Red Shift in Semiconductor Clusters, J. Chem. Phys. 96, 873 (1992)

77.              Jean, J.M., G. Fleming, and R. A. Friesner,  Application of a Multilevel Redfield Theory to Electron Transfer in Condensed Phases, J. Chem. Phys. 96, 5827 (1992)

78.              Thiem, H.J., D. J. Wiedenfeld, J. G. Lee, and R. Friesner,  Amber Force Field Parameters for the Trimethylanilium Cation, Bioorg. Med. Chem. Lett. 2, 291 (1992)

79.              Johnson, L., A. Monge, and R. A. Friesner,  Hierarchical Methods for Polymer Simulations, J. Chem. Phys. 97, 9355 (1992).

80.              Lathrop, E., and R. Friesner,  Effect of Charge Transfer States on  the Zero Phonon Line of the Special Pair in the Bacterial Reaction Center, in  The Photosynthetic Bacterial Rea ction Center II, J. Breton and A. Vermeglio, eds., Plenum, NY (1992).

81.              Lee, J.G., and R. A. Friesner, Atomic Charges for Large Molecules Derived from Electrostatic Potentials; Fragment Density Matrix Approach, J. Phys. Chem. 97, 3515 (1993)

82.              Friesner, R.A., M. Minou, J. Bentley, and C. Leforestier,  Adiabatic Pseudospectral Methods for Multidimensional Vibrational Potential Surfaces, J. Chem. Phys. 99, 324 (1993).

83.              Pollard, T., and R. A. Friesner,  Krylov Space Methods for Fock Matrix Diagonalization, J. Chem. Phys. 99, 6742 (1993).

84.              Ramakrishna, M.V., and R. A. Friesner, Quantum Chemistry of Semiconductor Clusters, Isr. J. Chem. 33, 3 (1993).

85.              Leforestier, C., and R. Friesner, An Adiabatic Pseudospectral Representation of Multidimensional Molecular Potentials in. Numerical Grid Methods and Their Application to Schrodinger's Equation, C. Cerjan, ed., Kluwer, Dordrecht, the Netherlands (1993)

86.              Lathrop, E. and R. Friesner,  Simulation of Optical Spectra for Wild-Type and Mutant Reaction Centers of Rps. Sphaeroides, J. Phys. Chem. 98, 3056 (1994).

87.              Lathrop, E., and R. Friesner,  Alteration of Franck-Condon Factors and Optical Spectra by Vibronic Mixing of an Allowed Transition with a Dark State;  Non-Perturbative Treatment, J. Phys. Chem. 98, 3050 (1994).

88.              Pollard, T., and R. Friesner,  Solutions of the Redfield equation for the dissipative quantum dynamics of multilevel systems, J. Chem. Phys., 100, 5054 (1994).

89.              Webster, F., E. Wang, P. Rossky, and R. Friesner,   Stationary Phase Surface Hopping for Nonadiabatic Dynamics: Two State Systems, J. Chem. Phys. 100, 4835 (1994).

90.              Tannor, D., B. Marten, R. Murphy, M. Ringnalda, R. Friesner,  A. Nicholls, , W. A. Goddard III, and B. Honig,   Accurate Calculation of Charge Distributions and Solvation Energies with Ab Initio Quantum Mechanics and Dielectric Continuum Theory, J. Am. Chem. Soc. 116, 11875 (1994).

91.              Monge, A., R. Friesner, and B. Honig,  An Algorithm to Generate Low  Resolution Protein Tertiary Structures from Secondary Structure Assignments, Proc. Nat. Acad. Sci. 91, 5027 (1994).

92.              Gunn, J., A. Monge,  R. Friesner, and C. Marshall,  Hierarchical Algorithm for Computer Modeling of Protein Tertiary Structure; Folding of Myoglobin to 6.2 A Resolution, J. Phys. Chem. 98, 702 (1994).

93.              Edwards, W.S., L. S. Tuckerman, R. A. Friesner, and D. C. Sorensen,  Krylov  Methods for the Incompressible Navier-Stokes Equations, J. Comp. Phys., 110, 82-102 (1994).

94.              Greeley, B., T. Russo, D. Mainz, R. Friesner, J. M. Langlois, W. Goddard, and M. Ringnalda,  New Pseudospectral Algorithms for Electronic Structure Calculations: Length Scales and Two Electron Integral Corrections, J. Chem. Phys. 101, 4028 (1994).

95.              Murphy, R.B., Richard A. Friesner, Murco N. Ringnalda, and William A. Goddard III, Pseudospectral Contracted Configuration Interaction from a Generalized Valence Bond Reference, J. Chem. Phys. 101, 2986 (1994).

96.              Friesner, R.A., Comparison of Theory and Experiment for Electron Transfers in Proteins: Where's the Beef, Structure 2, 339-343 (1994)

97.              Humphreys, D.D., R. Friesner, and B. J. Berne,  A Multiple Timescales Algorithm for  Macromolecules, J. Phys. Chem. 98, 6885 (1994).

98.              Muller, R.P., J. M. Langlois, M. N. Ringnalda, R. A. Friesner, and W. Goddard III,  A Generalized Direct Inversion in the Iterative Subspace Approach for Generalized Valence Bond Wavefunctions, J. Chem. Phys. 100, 1226 (1994)