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  1. Bound Charge Layering Near a Spherical Ion: Moving Beyond Born Theory

    Article • The Journal of Physical Chemistry, November 2024, American Chemical Society (ACS)

    Sherwin J. Singer Singer

  2. A New Approach for Estimating the Free Energy Differences among Multiple Thermodynamic States in Statistical Simulations

    Article • The Journal of Physical Chemistry Letters, May 2023, American Chemical Society (ACS)

    Sherwin J. Singer Singer

  3. A theoretical study of polymorphism in VQIVYK fibrils

    Article • Biophysical Journal, April 2021, Elsevier

    Sherwin J. Singer Singer

  4. Dielectric Behavior near a Spherical Ion

    Article • The Journal of Physical Chemistry, March 2021, American Chemical Society (ACS)

    Sherwin J. Singer Singer

  5. Mechanism of surface freezing of alkanes

    Article • The Journal of Chemical Physics, December 2020, American Institute of Physics

    Sherwin J. Singer Singer

  6. Molecular Dynamics Study of the Electric Double Layer and Nonlinear Spectroscopy at the Amorphous Silica–Water Interface

    Article • The Journal of Physical Chemistry, June 2019, American Chemical Society (ACS)

    Sherwin J. Singer Singer

  7. Dielectric spectrum of a DNA oligomer

    Article • December 2018, American Physical Society (APS)

    Sherwin J. Singer Singer

  8. Biomolecules at the amorphous silica/water interface: Binding and fluorescence anisotropy of peptides

    Article • Colloids and Surfaces B Biointerfaces, September 2017, Elsevier

    Sherwin J. Singer Singer

  9. On the determination of the crystal-vapor surface free energy, and why a Gaussian expression can be accurate for a system far from Gaussian

    Article • The Journal of Chemical Physics, August 2016, American Institute of Physics

    Sherwin J. Singer Singer

  10. Polarization charge: Theory and applications to aqueous interfaces

    Article • The Journal of Chemical Physics, April 2016, American Institute of Physics

    Sherwin J. Singer Singer

  11. DNA Binding to the Silica Surface

    Article • The Journal of Physical Chemistry, June 2015, American Chemical Society (ACS)

    Sherwin J. Singer Singer

  12. Displacements, Mean-Squared Displacements, and Codisplacements for the Calculation of Nonequilibrium Properties

    Article • The Journal of Physical Chemistry, May 2014, American Chemical Society (ACS)

    Sherwin J. Singer Singer

  13. Experimental evidence for surface freezing in supercooled n-alkane nanodroplets

    Article • Physical Chemistry Chemical Physics, January 2013, Royal Society of Chemistry

    Sherwin J. Singer Singer

  14. Surface freezing of n-octane nanodroplets

    Article • January 2013, American Institute of Physics

    Sherwin J. Singer Singer

  15. Analysis of the Subcritical Carbon Dioxide−Water Interface

    Article • The Journal of Physical Chemistry A, June 2011, American Chemical Society (ACS)

    Sherwin J. Singer Singer

  16. An AIMD Study of CPD Repair Mechanism in Water: Role of Solvent in Ring Splitting

    Article • The Journal of Physical Chemistry, April 2011, American Chemical Society (ACS)

    Sherwin J. Singer Singer

  17. An AIMD Study of the CPD Repair Mechanism in Water: Reaction Free Energy Surface and Mechanistic Implications

    Article • The Journal of Physical Chemistry, April 2011, American Chemical Society (ACS)

    Sherwin J. Singer Singer

  18. The water–amorphous silica interface: Analysis of the Stern layer and surface conduction

    Article • The Journal of Chemical Physics, January 2011, American Institute of Physics

    Sherwin J. Singer Singer

  19. The Dissociated Amorphous Silica Surface: Model Development and Evaluation

    Article • Journal of Chemical Theory and Computation, October 2010, American Chemical Society (ACS)

    Sherwin J. Singer Singer

  20. Site Disorder in Ice VII Arising from Hydrogen Bond Fluctuations†

    Article • The Journal of Physical Chemistry A, November 2009, American Chemical Society (ACS)

    Sherwin J. Singer Singer

  21. Origin of Slow Relaxation Following Photoexcitation of W7 in Myoglobin and the Dynamics of Its Hydration Layer†

    Article • The Journal of Physical Chemistry, December 2008, American Chemical Society (ACS)

    Sherwin J. Singer Singer

  22. Hydrogen bond ordering in ice V and the transition to ice XIII

    Article • The Journal of Chemical Physics, October 2008, American Institute of Physics

    Sherwin J. Singer Singer

  23. Photodissociation of Diatomic Molecules to Open Shell Atoms

    Article • March 2007, Wiley

    Sherwin J. Singer Singer

  24. Hydration Dynamics and Time Scales of Coupled Water−Protein Fluctuations

    Article • Journal of the American Chemical Society, March 2007, American Chemical Society (ACS)

    Sherwin J. Singer Singer

  25. Static and dynamic properties of the water/amorphous silica interface: a model for the undissociated surface

    Article • Journal of Computer-Aided Materials Design, January 2007, Springer Science + Business Media

    Sherwin J. Singer Singer

  26. A reexamination of the ice III/IX hydrogen bond ordering phase transition

    Article • The Journal of Chemical Physics, August 2006, American Institute of Physics

    Sherwin J. Singer Singer

  27. A Molecular Dynamics Study of Lys-Trp-Lys:  Structure and Dynamics in Solution Following Photoexcitation

    Article • The Journal of Physical Chemistry, June 2006, American Chemical Society (ACS)

    Sherwin J. Singer Singer

  28. Hydrogen bond topology and the ice VII/VIII and Ih/XI proton ordering phase transitions

    Article • Physical Review E, May 2006, American Physical Society (APS)

    Sherwin J. Singer Singer

  29. Prediction of a Phase Transition to a Hydrogen Bond Ordered Form of Ice VI

    Article • The Journal of Physical Chemistry, November 2005, American Chemical Society (ACS)

    Sherwin J. Singer Singer

  30. Electro-osmotic flow of a model electrolyte

    Article • Physical Review E, April 2005, American Physical Society (APS)

    Sherwin J. Singer Singer

  31. Hydrogen-Bond Topology and the IceVII/VIIIand IceIh/XIProton-Ordering Phase Transitions

    Article • Physical Review Letters, April 2005, American Physical Society (APS)

    Sherwin J. Singer Singer

  32. Monte Carlo simulation of methyl chloride monolayer on the surface of graphite

    Article • Surface Science, April 2005, Elsevier

    Sherwin J. Singer Singer

  33. Hydrogen bonding in cubic(H2O)8andOH∙(H2O)7clusters

    Article • Physical Review A, January 2005, American Physical Society (APS)

    Sherwin J. Singer Singer

  34. Role of Water in Electron-Initiated Processes and Radical Chemistry:  Issues and Scientific Advances

    Article • Chemical Reviews, January 2005, American Chemical Society (ACS)

    Sherwin J. Singer Singer

  35. Correlation Function Quantum Monte Carlo Study of the Excited Vibrational States of H5O2+ †

    Article • The Journal of Physical Chemistry A, October 2004, American Chemical Society (ACS)

    Sherwin J. Singer Singer

  36. Full Dimensional Quantum Calculations of Vibrational Energies of H5O2+†

    Article • The Journal of Physical Chemistry A, September 2003, American Chemical Society (ACS)

    Sherwin J. Singer Singer

  37. Short H-bonds and spontaneous self-dissociation in (H2O)20: Effects of H-bond topology

    Article • The Journal of Chemical Physics, February 2003, American Institute of Physics

    Sherwin J. Singer Singer

  38. Graph invariants for periodic systems: Towards predicting physical properties from the hydrogen bond topology of ice

    Article • January 2003, American Physical Society (APS)

    Sherwin J. Singer Singer

  39. Computer simulations of a two-dimensional system with competing interactions

    Article • February 2002, American Physical Society (APS)

    Sherwin J. Singer Singer

  40. Computational Analysis of the Potential Energy Surfaces of Glycerol in the Gas and Aqueous Phases:  Effects of Level of Theory, Basis Set, and Solvation on Strongly Intramolecularly Hydrogen-Bonded Systems

    Article • Journal of the American Chemical Society, November 2001, American Chemical Society (ACS)

    Sherwin J. Singer Singer

  41. On the use of graph invariants for efficiently generating hydrogen bond topologies and predicting physical properties of water clusters and ice

    Article • The Journal of Chemical Physics, February 2001, American Institute of Physics

    Sherwin J. Singer Singer

  42. Buckling induced by dilative strain in two- and three-dimensional layered materials

    Article • September 2000, American Physical Society (APS)

    Sherwin J. Singer Singer

  43. Stripe Melting in a Two-Dimensional System with Competing Interactions

    Article • Physical Review Letters, May 2000, American Physical Society (APS)

    Sherwin J. Singer Singer

  44. Enumeration and Evaluation of the Water Hexamer Cage Structure

    Article • The Journal of Physical Chemistry A, February 2000, American Chemical Society (ACS)

    Sherwin J. Singer Singer

  45. Topology versus temperature: Thermal behavior of H+(H2O)8 and H+(H2O)16

    Article • The Journal of Chemical Physics, January 2000, American Institute of Physics

    Sherwin J. Singer Singer

  46. Structure and vibrational spectra of H[sup +](H[sub 2]O)[sub 8]: Is the excess proton in a symmetrical hydrogen bond?

    Article • The Journal of Chemical Physics, January 2000, American Institute of Physics

    Sherwin J. Singer Singer

  47. Graph Theoretical Generation and Analysis of Hydrogen-Bonded Structures with Applications to the Neutral and Protonated Water Cube and Dodecahedral Clusters

    Article • The Journal of Physical Chemistry A, April 1998, American Chemical Society (ACS)

    Sherwin J. Singer Singer

  48. Electric-field-induced layer buckling in chiral smectic-Aliquid crystals

    Article • March 1998, American Physical Society (APS)

    Sherwin J. Singer Singer

  49. Ion solvation in model polar clusters

    Article • The Journal of Chemical Physics, September 1996, American Institute of Physics

    Sherwin J. Singer Singer

  50. Orientational ordering and anisotropy in model polar clusters

    Article • The Journal of Chemical Physics, August 1995, American Institute of Physics

    Sherwin J. Singer Singer

  51. Chapter 19 Annealing to a moving target: first-principles molecular dynamics

    Article • January 1995, Elsevier

    Sherwin J. Singer Singer

  52. Local-mode analysis of complex zeolite vibrations: sodalite

    Article • The Journal of Physical Chemistry, December 1994, American Chemical Society (ACS)

    Sherwin J. Singer Singer

  53. Local-mode analysis of complex zeolite vibrations: Zeolite-A

    Article • The Journal of Physical Chemistry, December 1994, American Chemical Society (ACS)

    Sherwin J. Singer Singer

  54. Global orientational order in model polar clusters

    Article • The Journal of Chemical Physics, November 1994, American Institute of Physics

    Sherwin J. Singer Singer

  55. Layer buckling in smectic-Aliquid crystals and two-dimensional stripe phases

    Article • October 1993, American Physical Society (APS)

    Sherwin J. Singer Singer

  56. Domain-array melting in the dipolar lattice gas

    Article • September 1992, American Physical Society (APS)

    Sherwin J. Singer Singer

  57. Electronic spectra of NaAr4and NaAr6: Isomerization and melting

    Article • The Journal of Chemical Physics, June 1992, American Institute of Physics

    Sherwin J. Singer Singer

  58. Is aluminum-argon (AlAr12) icosahedral?

    Article • The Journal of Physical Chemistry, June 1992, American Chemical Society (ACS)

    Sherwin J. Singer Singer

  59. Domain energies of the dipolar lattice gas

    Article • The Journal of Physical Chemistry, February 1992, American Chemical Society (ACS)

    Sherwin J. Singer Singer

  60. Phase transitions at zero temperature in the dipolar lattice gas

    Article • The Journal of Physical Chemistry, February 1992, American Chemical Society (ACS)

    Sherwin J. Singer Singer

  61. Accurate non-local electron—argon pseudopotential for condensed phase simulation

    Article • Chemical Physics Letters, October 1991, Elsevier

    Sherwin J. Singer Singer, Professor Dario A. Estrin

  62. Behavior of point defects in a model crystal near melting

    Article • Physical Review B, July 1991, American Physical Society (APS)

    Sherwin J. Singer Singer

  63. Electronic energy shifts of a sodium atom in argon clusters by simulated annealing

    Article • The Journal of Chemical Physics, November 1990, American Institute of Physics

    Sherwin J. Singer Singer

  64. Multiconfigurational electronic wave functions without a reference configuration: Analysis of a simulated annealing strategy

    Article • The Journal of Chemical Physics, November 1990, American Institute of Physics

    Sherwin J. Singer Singer

  65. Monte Carlo study of fluid–plastic crystal coexistence in hard dumbbells

    Article • The Journal of Chemical Physics, July 1990, American Institute of Physics

    Sherwin J. Singer Singer

  66. Multiparticle Monte Carlo moves: Algorithm for solids with free-energy determination

    Article • Computer Physics Communications, July 1990, Elsevier

    Sherwin J. Singer Singer

  67. Incorporating advantages of time‐dependent dynamics in time‐independent collision methods: Early asymptotic analysis

    Article • The Journal of Chemical Physics, July 1989, American Institute of Physics

    Sherwin J. Singer Singer

  68. Stochastic molecular dynamics study of cyclohexane isomerization

    Article • The Journal of Physical Chemistry, June 1988, American Chemical Society (ACS)

    Sherwin J. Singer Singer

  69. A density functional treatment of the hard dumbbell freezing transition

    Article • The Journal of Chemical Physics, October 1987, American Institute of Physics

    Sherwin J. Singer Singer

  70. Multichannel quantum theory for propagation of second order transition amplitudes

    Article • The Journal of Chemical Physics, October 1987, American Institute of Physics

    Sherwin J. Singer Singer

  71. Nonadiabatic effects on the photodissociation of diatomic molecules to open-shell atoms

    Article • The Journal of Physical Chemistry, October 1987, American Chemical Society (ACS)

    Sherwin J. Singer Singer

  72. Renormalized finite-cluster expansions

    Article • Physical Review B, August 1987, American Physical Society (APS)

    Sherwin J. Singer Singer

  73. Density functional theory of nonuniform polyatomic systems. I. General formulation

    Article • The Journal of Chemical Physics, November 1986, American Institute of Physics

    Sherwin J. Singer Singer

  74. Density functional theory of nonuniform polyatomic systems. II. Rational closures for integral equations

    Article • The Journal of Chemical Physics, November 1986, American Institute of Physics

    Sherwin J. Singer Singer

  75. A convergent analysis of radiative matrix elements in atomic lineshape theory

    Article • Journal of Physics B Atomic and Molecular Physics, October 1986, Institute of Physics Publishing

    Sherwin J. Singer Singer

  76. RISM calculation of the activation barrier for isomerization of solvated cyclohexane

    Article • The Journal of Physical Chemistry, October 1986, American Chemical Society (ACS)

    Sherwin J. Singer Singer

  77. Orientation, alignment, and hyperfine effects on dissociation of diatomic molecules to open shell atoms

    Article • The Journal of Chemical Physics, April 1986, American Institute of Physics

    Sherwin J. Singer Singer

  78. Non-adiabatic effects on the photodissociation of diatomic molecules to open-shell atoms. Resonances, polarizations and angular distributions for the CH+ model systems

    Article • Faraday Discussions of the Chemical Society, January 1986, Royal Society of Chemistry

    Sherwin J. Singer Singer

  79. Free energy functions in the extended RISM approximation

    Article • Molecular Physics, June 1985, Taylor & Francis

    Sherwin J. Singer Singer

  80. Cross sections and angular distributions for individual fragment fine structure levels produced in one‐ and two‐photon photodissociation of NaH

    Article • The Journal of Chemical Physics, October 1984, American Institute of Physics

    Sherwin J. Singer Singer

  81. Dissociation of a diatomic molecule to atomic fine structure states: Electronically nonadiabatic effects upon resonant two‐photon dissociation

    Article • The Journal of Chemical Physics, October 1984, American Institute of Physics

    Sherwin J. Singer Singer

  82. Photodissociation of homonuclear diatomics: Fine structure cross sections for Na2(X1Σg+) → Na(2S1/2) + Na(2P1/2,3/2

    Article • Chemical Physics Letters, October 1984, Elsevier

    Sherwin J. Singer Singer

  83. Low-energy resonances in photodissociation of CH+

    Article • Chemical Physics Letters, March 1984, Elsevier

    Sherwin J. Singer Singer

  84. Theory of diatomic molecule photodissociation: Electronic angular momentum influence on fragment and fluorescence cross sections

    Article • The Journal of Chemical Physics, December 1983, American Institute of Physics

    Sherwin J. Singer Singer

  85. Non-monotonic dependence of electronic relaxation rate on solvent viscosity

    Article • Chemical Physics Letters, August 1983, Elsevier

    Sherwin J. Singer Singer

  86. Electronic Energy Partitioning in Photodissociation

    Article • Laser Chemistry, January 1983, Wiley

    Sherwin J. Singer Singer

  87. Invariant imbedding solution of driven (inhomogeneous) and homogeneous Schrödinger equations

    Article • The Journal of Chemical Physics, August 1982, American Institute of Physics

    Sherwin J. Singer Singer

  88. Electronic angular momentum effects on photodissociation: fine structure cross sections and angular distributions for NaH → Na(2P12,32) + H(2S12)

    Article • Chemical Physics Letters, August 1982, Elsevier

    Sherwin J. Singer Singer

  89. Structural studies of Bacillus subtilis glutamine synthetase

    Article • Archives of Biochemistry and Biophysics, January 1977, Elsevier

    Sherwin J. Singer Singer

  90. Modeling Electroosmotic Flow in Nanochannels

    Article • Springer Science + Business Media

    Sherwin J. Singer Singer