research
 water and ice
   h-bond topology and phase transitions in ice
   enumeration of h-bond topologies (download)
 electric double layer, electrokinetics
   amorphous silica/water interface
   electrokinetics and the Stern layer
 biomolecular dynamics
   protein hydration dynamics
   CPD ring opening
chemical education
publications
group members
contact

Publications

  1. R. Hsu, S. J. Singer, P. Keim, T. F. Deuel, and R. L. Heinrikson, ``Structural studies of Bacillus subtilis glutamine synthetase: further purification, sulfhydryl groups, and the amino-terminal amino acid sequence'', Arch. Biochem. Biophys.  178:644 (1977).
  2. S. J. Singer, K. F. Freed and Y. B. Band, ``Electronic angular momentum effects on photodissociation: fine structure cross sections and angular distributions for NaH→Na(2P1/2,3/2)+H(2S1/2)'', Chem. Phys. Lett.  91:12 (1982).
  3. S. J. Singer, K. F. Freed and Y. B. Band, ``Invariant imbedding solution of driven (inhomogeneous) Schrodinger equations'', J. Chem. Phys.  77:1942 (1982).
  4. S. J. Singer, K. F. Freed and Y. B. Band, ``Theory of diatomic molecule photodissociation: electronic angular momentum influence on fragment cross sections'', J. Chem. Phys.  79:6060 (1983).
  5. S. J. Singer, K. F. Freed and Y. B. Band, ``Electronic energy partitioning in photodissociation'', in Laser Chemistry 3:57 (Gordon and Breach, New York, 1983).
  6. B. Bagchi, S. J. Singer and D. W. Oxtoby, ``Non-monotonic dependence of electronic relaxation on solvent viscosity'', Chem. Phys. Lett.  99:225 (1983).
  7. S. J. Singer, K. F. Freed and Y. B. Band, ``Dissociation of a diatomic molecule to atomic fine structure states: electronically nonadiabatic effects upon resonant two-photon dissociation'', J. Chem. Phys.  81:3064 (1984).
  8. S. J. Singer, K. F. Freed and Y. B. Band, ``Cross sections and angular distributions for individual fragment fine structure levels produced in one- and two-photon photodissociation of NaH'', J. Chem. Phys.  81:3091 (1984).
  9. S. J. Singer, K. F. Freed and Y. B. Band, ``Low energy resonances in photodissociation of CH+'', Chem. Phys. Lett.  105:158 (1984).
  10. W. S. Struve, S. J. Singer and K. F. Freed, ``Photodissociation of homonuclear diatomics: fine structure cross sections for Na2→Na(2S1/2)+Na(2P1/2,3/2)'', Chem. Phys. Lett.  110:588 (1984).
  11. S. J. Singer, K. F. Freed and Y. B. Band, ``Photodissociation of diatomic molecules to open shell fragments'', Adv. Chem. Phys.  61:1 (1985).
  12. S. J. Singer and D. Chandler, ``Free energy functions in the extended RISM approximation'', Mol. Phys.  55:621 (1985).
  13. Y. B. Band, K. F. Freed and S. J. Singer, ``Orientation, alignment, and hyperfine effects on dissociation of diatomic molecules to open shell atoms'', J. Chem. Phys.  84:3762 (1986).
  14. D. Chandler, J. D. McCoy and S. J. Singer, ``Density functional theory of nonuniform polyatomic systems. I. General Formulation'', J. Chem. Phys. 85:5971 (1986).
  15. D. Chandler, J. D. McCoy and S. J. Singer, ``Density functional theory of nonuniform polyatomic systems. II. Rational closures for integral equations'', J. Chem. Phys.  85:5977 (1986).
  16. S. J. Singer, R. A. Kuharski and D. Chandler, ``RISM calculation of the activation barrier for isomerization of solvated cyclohexane'', J. Phys.  Chem.  90:6015 (1986).
  17. F. H. Mies, P. S. Julienne, Y. B. Band and S. J. Singer, ``A convergent analysis of radiative matrix elements in atomic lineshape theory'', J.  Phys.  B19:3249 (1986).
  18. C. J. Williams, K. F. Freed, S. J. Singer and Y. B. Band, ``Nonadiabatic effects on the photodissociation of diatomic molecules to open- shell atoms'', Faraday Disc. Chem. Soc.  82:51 (1986).
  19. S. J. Singer and J. D. Weeks, ``Renormalized finite cluster expansions'', Phys. Rev.  B36:2228 (1987).
  20. Sherwin J. Singer, Sungyul Lee, Karl F. Freed, and Yehuda B. Band, ``Multichannel quantum theory for propagation of second order transition amplitudes'', J. Chem. Phys., 87, 4762, (1987).
  21. J. D. McCoy, S. J. Singer and D. Chandler, ``A density functional treatment of the hard dumbbell freezing transition'', J. Chem. Phys. 87:4853 (1987).
  22. Yehuda B. Band, Karl F. Freed, Sherwin J. Singer, and Carl J. Williams, ``Nonadiabatic effects on the photodissociation of diatomic molecules to open-shell atoms'', J. Phys. Chem., 91, 5402, (1987).
  23. R. A. Kuharski, D. Chandler, J. A. Montgomery, Jr., F. Rabii, and S. J. Singer, ``Stochastic molecular dynamics study of cyclohexane isomerization'', J. Phys. Chem.  92:3261 (1988).
  24. Sherwin J. Singer, Sungyul Lee, and Karl F. Freed, ``Incorporating advantages of time-dependent dynamics in time-independent collision methods: early asymptotic analysis'', J. Chem. Phys., 91, 240, (1989).
  25. Sherwin J. Singer, ``Multiparticle Monte Carlo moves: algorithm for solids with free-energy determination'', Computer Physics Communications, 59, 463, (1990).
  26. Sherwin J. Singer and Ruth Mumaugh, ``Monte Carlo study of fluid-plastic crystal coexistence in hard dumbbells'', J. Chem. Phys., 93, 1278, (1990).
  27. Chiachin Tsoo, Dario A. Estrin, and Sherwin J. Singer, ``Electronic energy shifts of a sodium atom in argon clusters by simulated annealing'', J. Chem. Phys., 93, 7187 (1990).
  28. Dario A. Estrin, Chiachin Tsoo, and Sherwin J. Singer, ``Multiconfigurational electronic wave functions without a reference configuration: analysis of a simulated annealing strategy'', J. Chem. Phys., 93, 7201, (1990).
  29. C. H. Martin and S. J. Singer, ``The behavior of point defects in a model crystal near melting'', Phys. Rev. B44: 477 (1991).
  30. D. A. Estrin, C. Tsoo and S. J. Singer, ``Accurate non-local electron-argon pseudopotential for condensed phase simulation'', Chem.  Phys. Lett. 184: 571 (1991).
  31. M. M. Hurley and S. J. Singer, ``Domain energies of the dipolar lattice gas'', J. Phys. Chem. 96: 1938 (1992).
  32. M. M. Hurley and S. J. Singer, ``Phase transitions at zero temperature in the dipolar lattice gas'', J. Phys. Chem. 96: 1951 (1992).
  33. C. Tsoo, D. A. Estrin and S. J. Singer, ``Electronic spectra of NaAr4 and NaAr6: isomerization and melting'', J. Chem. Phys. 96: 7977 (1992).
  34. D. A. Estrin, L. Liu and S. J. Singer, ``Is AlAr12 icosahedral?'' J. Phys. Chem. 96: 5325 (1992).
  35. M. M. Hurley and S. J. Singer, ``Domain structure and phase transitions in the dipolar lattice gas'', Phys. Rev. B46:5783 (1992).
  36. Sherwin J. Singer, ``Layer buckling in Smectic-A liquid crystals and two-dimensional stripe phases'', Phys. Rev. E48:2796 (1993).
  37. Karthik A. Iyer and Sherwin J. Singer, ``Local mode analysis of complex zeolite vibrations: Sodalite'', J. Phys. Chem. 98:12670 (1994).
  38. Karthik A. Iyer and Sherwin J. Singer, ``Local mode analysis of complex zeolite vibrations: Zeolite-A'', J. Phys. Chem. 98: 12679 (1994).
  39. Holly B. Lavender, Karthik A. Iyer and Sherwin J. Singer. ``Global orientational order in model polar clusters'', J. Chem. Phys. 101: 7856 (1994).
  40. Sherwin J. Singer, ``Annealing to a moving target: first-principles molecular dynamics'', in Application of Simulated Annealing in Chemistry , edited by John H. Kalivas (Elsevier, 1995).
  41. Dongsheng Lu and Sherwin J. Singer, ``Orientational ordering and anisotropy in model polar clusters'', J. Chem. Phys. 103: 1913 (1995).
  42. Lars Ojamäe, Isaiah Shavitt and Sherwin J. Singer. ``Potential energy surfaces and vibrational spectra of H5O2+ and larger hydrated proton complexes'', Int. J. Quantum Chem. 29: 657 (1995).
  43. Dongsheng Lu and Sherwin J. Singer, ``Ion solvation in model polar clusters'', J. Chem. Phys. 105: 3700 (1996).
  44. R. E. Geer, S. J. Singer, J. V. Selinger, B. R. Ratna and R. Shashidhar, ``Electric-field-induced layer buckling in chiral smectic-A liquid crystals'', Phys. Rev. E 57: 3059 (1998).
  45. Shannon McDonald, Lars Ojamäe and Sherwin J. Singer, ``Graph theoretical generation and analysis of hydrogen-bonded structures with applications to the neutral and protonated water cube and doedecahedral clusters'', J. Phys. Chem. A 102: 2824 (1998).
  46. Lars Ojamäe, Isaiah Shavitt and Sherwin J. Singer, ``An atom-atom potential for simulations of the solvated proton in water'', J. Chem. Phys. 109: 5547 (1998).
  47. K. Rza\.zewski, M. Trippenbach, Y. B. Band and S. J. Singer, ``Statistics of atomic populations in output-coupled wave packets from Bose-Einstein condensates: four-wave mixing'', Phys. Rev. A 61:013606 (1999).
  48. Sherwin J. Singer, Shannon McDonald and Lars Ojamäe, ``Topology vs. temperature: thermal behavior of H+(H2O)8 and H+(H2O)16'', J. Chem. Phys. 112(2):710 (2000).
  49. Michael D. Tissander, Sherwin J. Singer and James V. Coe, ``Enumeration and evaluation of the water hexamer cage structure'', J. Phys. Chem. A104(4):752 (2000).
  50. Antitsa D. Stoycheva and Sherwin J. Singer, ``Stripe melting in a two-dimensional system with competing interactions'', Phys. Rev. Lett. 84(20):4657 (2000).
  51. Sherwin J. Singer, ``Buckling induced by dilative strain in two- and three-dimensional layered materials'', Phys. Rev. E62(3):3736 (2000).
  52. Cristian V. Ciobanu, Lars Ojamäe, Isaiah Shavitt and Sherwin J. Singer, ``Structure and vibrational spectra of H+(H2O)8: Is the excess proton in a symmetrical hydrogen bond?'', J. Chem. Phys.  113(13): 5321 (2000).
  53. Jer-Lai Kuo, James V. Coe, Sherwin J. Singer, Yehuda B. Band, and Lars Ojamäe, ``On the use of graph invariants for efficiently generating hydrogen bond topologies and predicting physical properties of water clusters and ice'', J. Chem. Phys.  114(6):2527 (2001).
  54. Antitsa D. Stoycheva and Sherwin J. Singer, ``Scaling theory for two-dimensional systems with competing interactions'', Phys. Rev. E64(1):016118 (2001).
  55. Christopher Callam, Sherwin J. Singer, Todd L. Lowary, and Christopher M. Hadad, ``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'', J. Amer. Chem. Soc. 123(47):11743 (2001).
  56. Antitsa D. Stoycheva and Sherwin J. Singer, ``Computer simulations of a two-dimensional system with competing interactions'', Phys. Rev. E65(3):036706 (2002).
  57. Jer-Lai Kuo and Sherwin J. Singer, ``Graph invariants for periodic systems: towards predicting physical properties from the hydrogen bond topology of ice'', Phys. Rev.E67(1):016114 (2003).
  58. Jer-Lai Kuo, Cristian V. Ciobanu, Lars Ojamäe, Isaiah Shavitt and Sherwin J. Singer, ``Short H-Bonds and Spontaneous Self-Dissociation in (H2O)20: Effects of H-Bond Topology'', J. Chem. Phys. 118(8):3583 (2003).
  59. Xinchuan Huang, Hyung Min Cho, Stuart Carter, Lars Ojamäe, Joel M. Bowman, and Sherwin J. Singer, ``Full Dimensional Quantum Calculations of Vibrational Energies of H5O2+'', J. Phys. Chem. 107(37):7142 (2003).
  60. Hyung Min Cho and Sherwin J. Singer, ``Correlation function quantum Monte Carlo study of the excited vibrational states of H5O2+'', J. Phys. Chem. A108(41):8691 (2004).
  61. Stephen D. Belair, Joseph S. Francisco and Sherwin J. Singer ``Hydrogen bonding in cubic (H2O)8 and OH·(H2O)7 clusters'', Phys. Rev. A 71(1): 013204 (2005).
  62. Wei Zhu, Sherwin J. Singer, Zhi Zheng and A. T. Conlisk, ``Electroosmotic flow of a model electrolyte'', Phys. Rev. E71(4): 041501 (2005).
  63. Wei Zhu and Sherwin J. Singer, ``Monte Carlo simulation of methyl chloride monolayer on the surface of graphite'', Surf. Sci. 579(2-3):141 (2005).
  64. Sherwin J. Singer, Jer-Lai Kuo, Tomas K. Hirsch, Chris Knight, Lars Ojamäe and Michael L. Klein, ``Hydrogen bond topology and the ice VII/VIII and Ih/XI proton ordering phase transitions'', Phys.Rev.Lett. 94(13):135701 (2005).
  65. Bruce C. Garrett, David A. Dixon, Donald M. Camaioni, Daniel M. Chipman, Mark A. Johnson, Charles D. Jonah, Gregory A. Kimmel, John H. Miller, Thomas N. Rescigno, Peter J. Rossky, Sotiris S. Xantheas, Steven D. Colson, Allan H. Laufer, Douglas Ray, Paul F. Barbara, David M. Bartels, Kurt H. Becker, Kit H. Bowen, Jr., Stephen E. Bradforth, Ian Carmichael, James V. Coe, L. Rene Corrales, James P. Cowin, Michel Dupuis, Kenneth B. Eisenthal, James A. Franz, Maciej S. Gutowski, Kenneth D. Jordan, Bruce D. Kay, Jay A. LaVerne, Sergei V. Lymar, Theodore E. Madey, C. William McCurdy, Dan Meisel, Shaul Mukamel, Anders R. Nilsson, Thomas M. Orlando, Nikolay G. Petrik, Simon M. Pimblott, James R. Rustad, Gregory K. Schenter, Sherwin J. Singer, Andrei Tokmakoff, Lai-Sheng Wang, Curt Wittig, and Timothy S. Zwier, ``The Role of Water on Electron-Initiated Processes and Radical Chemistry: Issues and Scientific Advances'', Chem. Rev. 105(1):355 (2005).
  66. Chris Knight and Sherwin J. Singer, ``Prediction of a phase transition to a hydrogen bond ordered form of ice VI'', J.Phys.Chem. B109(44):21040 (2005).
  67. Chris Knight, Sherwin J. Singer, Jer-Lai Kuo, Tomas K. Hirsch, Lars Ojamäe and Michael L. Klein, ``Hydrogen bond topology and the ice VII/VIII and Ih/XI proton ordering phase transitions'', Phys.Rev. E73(5):056113 (2006).
  68. Ali Hassanali, Tanping Li, Dongping Zhong and Sherwin J. Singer,``Lys-trp-lys: Structure and dynamics in solution following photoexcitation'', J. Phys. Chem. B110(21):10497 (2006).
  69. Chris Knight and Sherwin J. Singer, ``A re-examination of the ice III/IX hydrogen bond ordering phase transition '', J.Chem.Phys. 125(6):064506 (2006).
  70. A. T. Conlisk and Sherwin Singer, ``Modeling electroosmotic flow in nanochannels.'' BioMEMS and Biomedical Nanotechnology 4:301-330 (2006).
  71. Ali A. Hassanali and Sherwin J. Singer, ``Static and dynamic properties of the water/amorphous silica interface: a model for the undissociated surface'', J.Computer-Aided Materials Design, 14(1):53 (2007).
  72. Tanping Li, Ali A. Hassanali, Ya-Ting Kao, Dongping Zhong and Sherwin J. Singer, ``Hydration dynamics and time scales of coupled water-protein fluctuations'', J. Amer. Chem. Soc. 129(11):3376 (2007).
  73. Chris Knight and Sherwin J. Singer, ``Tackling the problem of hydrogen bond order and disorder'', Physics and Chemistry of Ice (Proceedings of the 11th International Conference on the Physics and Chemistry of Ice), ed., Werner F. Kuhs (Royal Soc. of Chemistry, 2007), p.329.
  74. Chris Knight and Sherwin J. Singer, ``Theoretical study of a hydroxide ion within the ice-Ih lattice'', Physics and Chemistry of Ice (Proceedings of the 11th International Conference on the Physics and Chemistry of Ice), ed., Werner F. Kuhs (Royal Soc. of Chemistry, 2007), p.339.
  75. Ali Hassanali and Sherwin J. Singer, ``A model for the water/amorphous silica interface: the undissociated surface'', J. Phys. Chem. B111(38):11181 (2007).
  76. Tanping Li, Ali A. Hassanali, Sherwin J. Singer, ``The origin of slow relaxation following photoexcitation of W7 in myoglobin and the dynamics of its hydration layer'', J. Phys. Chem. 112(50):16121 (2008).
  77. Chris Knight and Sherwin J. Singer, ```Hydrogen bond ordering in ice V and the transition to ice XIII'', J. Chem. Phys. 129(16):164513 (2008).
  78. Chris Knight and Sherwin J. Singer, ``Site disorder in ice VII arising from hydrogen bond fluctuations'', J. Phys. Chem. A113(45):12433 (2009).
  79. Ali A.Hassanali, Hui Zhang, Chris Knight, Yun Kyung Shin and Sherwin J. Singer, ``The dissociated amorphous silica surface: Model development and evaluation'', J. Comput. Theoretical. Chem. 6 (11):3456 (2010).
  80. Hui Zhang, Ali A.Hassanali, Yun Kyung Shin, Chris Knight and Sherwin J. Singer, ``The water-amorphous silica interface: Analysis of the Stern layer and surface conduction'', J. Chem. Phys. 134(2):024705 (2011).
  81. Ali A. Hassanali, Dongping Zhong and Sherwin J. Singer, ``An AIMD study of the CPD dimer repair mechanism in water: reaction free energy surface and mechanistic implications'', J. Phys. Chem. B115:3848 (2011).
  82. Ali A. Hassanali, Dongping Zhong and Sherwin J. Singer, ``An AIMD study of the CPD dimer repair mechanism in water: role of solvent in ring splitting'', J. Phys. Chem. B115:3860 (2011).
  83. Hui Zhang and Sherwin J. Singer, ``Analysis of the subcritical carbon dioxide-water interface'', J. Phys. Chem. A115:6285 (2011).
  84. Sherwin J. Singer and Chris Knight, ``Hydrogen-Bond Topology and Proton Ordering in Ice and Water Clusters'', Adv. Chem. Phys. 147:1 (eds S. A. Rice and A. R. Dinner), John Wiley & Sons (Hoboken, NJ) (2012).
  85. Viraj P. Modak, Harshad Pathak, Mitchell Thayer, Sherwin J. Singer and Barbara E. Wyslouzil, ``Experimental evidence for surface freezing in supercooled n-alkane nanodroplets'', Phys. Chem. Chem. Phys 15:6783 (2013).
  86. Mithila V. Agnihotri, Si-Han Chen, Corey Beck and Sherwin J. Singer, ``Displacements, Mean-Squared Displacements, and Codisplacements for the Calculation of Nonequilibrium Properties'', J. Phys. Chem. B, 118:8170 (2014).
  87. Bobo Shi, Yun Kyung Shin, Ali A. Hassanali, Sherwin J. Singer, ``DNA Binding to the Silica Surface'', J. Phys. Chem. B, 119:11030 (2015).
  88. Bobo Shi, Mithila V. Agnihotri, Si-Han Chen, Richie Black and Sherwin J. Singer, ``Polarization charge: theory and applications to aqueous interfaces'', J. Chem. Phys 144:164702 (2016).
  89. Viraj P. Modak, Barbara E. Wyslouzil and Sherwin J. Singer, ``On the determination of the crystal-vapor surface free energy, and why a Gaussian expression can be accurate for a system far from Gaussian'' J. Chem. Phys. 145:54710 (2016).
  90. Bobo Shi, Yun Kyung Shin, Ali A. Hassanali, Sherwin J. Singer, ``Biomolecules at the amorphous silica/water interface: binding and fluorescence anisotropy of peptides'', Colloids and Surfaces B: Biointerfaces 157:83 (2017).
  91. Agnihotri, Mithila V.; Singer, Sherwin J. "Dielectric spectrum of a DNA oligomer" Physical Review E (Rapid Communication) 98:060401(R) (2018)
  92. Chen, Si-Han; Singer, Sherwin J. "Molecular Dynamics Study of the Electric Double Layer and Nonlinear Spectroscopy at the Amorphous Silica Water Interface" J. Phys. Chem. B} 123 (29): 6364 (2019)
  93. Modak, Viraj P.; Wyslouzil, Barbara E.; Singer, S. J. ``Mechanism of surface freezing of alkanes'' J. Chem. Phys., 153: 224501 (2020)
  94. Yang, Jaehoon; Agnihotri, Mithila V.; Huseby, Carol J.; Kuret, Jeff and Singer, Sherwin J. A theoretical study of polymorphism in VQIVYK fibrils Biophys. J., 120: 1396 (2021).
  95. Lee, Min-Sang and Singer, Sherwin J. ``Dielectric behavior near a spherical ion'' J. Phys. Chem. B, 125: 2360 (2021).