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Sherwin J. Singer - Publications

Affiliations: 
Chemistry and Biochemistry Ohio State University, Columbus, Columbus, OH 
Area:
Theoretical Chemistry of Clusters, Films, and Condensed Phases
Website:
http://chemistry.osu.edu/faculty/singer
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76 high-probability publications. We are testing a new system for linking publications to authors. You can help! If you notice any inaccuracies, please sign in and mark papers as correct or incorrect matches. If you identify any major omissions or other inaccuracies in the publication list, please let us know.

Year Citation  Score
2019 Chen SH, Singer SJ. A Molecular Dynamics Study of the Electric Double Layer and Non-Linear Spectroscopy at the Amorphous Silica-Water Interface. The Journal of Physical Chemistry. B. PMID 31251618 DOI: 10.1021/Acs.Jpcb.9B05871  0.32
2017 Shi B, Shin YK, Hassanali AA, Singer SJ. Biomolecules at the amorphous silica/water interface: Binding and fluorescence anisotropy of peptides. Colloids and Surfaces. B, Biointerfaces. 157: 83-92. PMID 28578272 DOI: 10.1016/J.Colsurfb.2017.05.048  0.53
2016 Modak VP, Wyslouzil BE, Singer SJ. On the determination of the crystal-vapor surface free energy, and why a Gaussian expression can be accurate for a system far from Gaussian. The Journal of Chemical Physics. 145: 054710. PMID 27497575 DOI: 10.1063/1.4959167  0.327
2016 Shi B, Agnihotri MV, Chen SH, Black R, Singer SJ. Polarization charge: Theory and applications to aqueous interfaces. The Journal of Chemical Physics. 144: 164702. PMID 27131558 DOI: 10.1063/1.4945760  0.308
2015 Shi B, Shin YK, Hassanali AA, Singer SJ. DNA Binding to the Silica Surface. The Journal of Physical Chemistry. B. PMID 25966319 DOI: 10.1021/Acs.Jpcb.5B01983  0.532
2015 Austin JM, Jha AK, Romano PS, Singer SJ, Vogus TJ, Wachter RM, Pronovost PJ. National hospital ratings systems share few common scores and may generate confusion instead of clarity. Health Affairs (Project Hope). 34: 423-30. PMID 25732492 DOI: 10.1377/Hlthaff.2014.0201  0.393
2014 Agnihotri MV, Chen SH, Beck C, Singer SJ. Displacements, mean-squared displacements, and codisplacements for the calculation of nonequilibrium properties. The Journal of Physical Chemistry. B. 118: 8170-8. PMID 24791611 DOI: 10.1021/Jp5012523  0.543
2013 Modak VP, Pathak H, Thayer M, Singer SJ, Wyslouzil BE. Experimental evidence for surface freezing in supercooled n-alkane nanodroplets. Physical Chemistry Chemical Physics : Pccp. 15: 6783-95. PMID 23518662 DOI: 10.1039/C3Cp44490B  0.303
2012 Shi B, Shin YK, Hassanali A, Singer SJ. Atomistic simulations of biomolecules at the water-amorphous silica interface: Application to peptides and DNA oligomers Technical Proceedings of the 2012 Nsti Nanotechnology Conference and Expo, Nsti-Nanotech 2012. 341-344.  0.444
2012 Shi B, Zhang H, Hassanali A, Shin YK, Knight C, Singer SJ. Static and dynamic properties of the electrical double layer near amorphous silica: Relevance for device design Technical Proceedings of the 2012 Nsti Nanotechnology Conference and Expo, Nsti-Nanotech 2012. 665-668.  0.43
2011 Zhang H, Singer SJ. Analysis of the subcritical carbon dioxide-water interface. The Journal of Physical Chemistry. A. 115: 6285-96. PMID 21438534 DOI: 10.1021/Jp200190K  0.311
2011 Hassanali AA, Zhong D, Singer SJ. An AIMD study of the CPD repair mechanism in water: reaction free energy surface and mechanistic implications. The Journal of Physical Chemistry. B. 115: 3848-59. PMID 21417374 DOI: 10.1021/Jp107722Z  0.562
2011 Hassanali AA, Zhong D, Singer SJ. An AIMD study of CPD repair mechanism in water: role of solvent in ring splitting. The Journal of Physical Chemistry. B. 115: 3860-71. PMID 21417372 DOI: 10.1021/Jp107723W  0.535
2011 Zhang H, Hassanali AA, Shin YK, Knight C, Singer SJ. The water-amorphous silica interface: analysis of the Stern layer and surface conduction. The Journal of Chemical Physics. 134: 024705. PMID 21241144 DOI: 10.1063/1.3510536  0.528
2010 Hassanali AA, Zhang H, Knight C, Shin YK, Singer SJ. The Dissociated Amorphous Silica Surface: Model Development and Evaluation. Journal of Chemical Theory and Computation. 6: 3456-71. PMID 26617097 DOI: 10.1021/Ct100260Z  0.56
2010 Hassanali AA, Zhang H, Knight C, Shin YK, Singer SJ. The dissociated amorphous silica surface: Model development and evaluation Journal of Chemical Theory and Computation. 6: 3456-3471. DOI: 10.1021/ct100260z  0.448
2009 Hassanali A, Zhong D, Singer S. Molecular Mechanisms in the Repair of the Cyclobutane Dimer Biophysical Journal. 96: 342a. DOI: 10.1016/J.Bpj.2008.12.1717  0.578
2009 Hassanali A, Zhang H, Shin YK, Knight C, Singer SJ. A Realistic Model For The Water-amorphous Silica Interface: Insights Into The Electrical Double Layer And Bioengineering Applications Biophysical Journal. 96: 52a. DOI: 10.1016/J.Bpj.2008.12.164  0.557
2009 Li T, Hassanali AA, Zhong D, Singer SJ. Hydration Dynamics As Revealed By The Fluorescence Stokes Shift: The Origin Of Slow Hydration Dynamics And Breakdown Of Linear Response Biophysical Journal. 96: 302a. DOI: 10.1016/J.Bpj.2008.12.1503  0.553
2008 Li T, Hassanali AA, Singer SJ. Origin of slow relaxation following photoexcitation of W7 in myoglobin and the dynamics of its hydration layer. The Journal of Physical Chemistry. B. 112: 16121-34. PMID 19368022 DOI: 10.1021/Jp803042U  0.545
2008 Knight C, Singer SJ. Hydrogen bond ordering in ice V and the transition to ice XIII. The Journal of Chemical Physics. 129: 164513. PMID 19045290 DOI: 10.1063/1.2991297  0.357
2007 Hassanali AA, Singer SJ. Model for the water-amorphous silica interface: the undissociated surface. The Journal of Physical Chemistry. B. 111: 11181-93. PMID 17803296 DOI: 10.1021/Jp062971S  0.552
2007 Li T, Hassanali AA, Kao YT, Zhong D, Singer SJ. Hydration dynamics and time scales of coupled water-protein fluctuations. Journal of the American Chemical Society. 129: 3376-82. PMID 17319669 DOI: 10.1021/Ja0685957  0.55
2007 Hassanali AA, Singer SJ. Static and dynamic properties of the water/amorphous silica interface: A model for the undissociated surface Journal of Computer-Aided Materials Design. 14: 53-63. DOI: 10.1007/S10820-006-9038-5  0.564
2007 Singer SJ, Freed KF, Band YB. Photodissociation of Diatomic Molecules to Open Shell Atoms Advances in Chemical Physics. 61: 1-113. DOI: 10.1002/9780470142851.Ch1  0.439
2006 Knight C, Singer SJ. A reexamination of the ice III/IX hydrogen bond ordering phase transition. The Journal of Chemical Physics. 125: 64506. PMID 16942297 DOI: 10.1063/1.2209230  0.332
2006 Knight C, Singer SJ, Kuo JL, Hirsch TK, Ojamäe L, Klein ML. Hydrogen bond topology and the ice VII/VIII and Ih/XI proton ordering phase transitions. Physical Review. E, Statistical, Nonlinear, and Soft Matter Physics. 73: 056113. PMID 16803004 DOI: 10.1103/PhysRevE.73.056113  0.482
2006 Hassanali AA, Li T, Zhong D, Singer SJ. A molecular dynamics study of Lys-Trp-Lys: structure and dynamics in solution following photoexcitation. The Journal of Physical Chemistry. B. 110: 10497-508. PMID 16722759 DOI: 10.1021/Jp0601926  0.559
2005 Knight C, Singer SJ. Prediction of a phase transition to a hydrogen bond ordered form of ice VI. The Journal of Physical Chemistry. B. 109: 21040-6. PMID 16853726 DOI: 10.1021/Jp0540609  0.349
2005 Singer SJ, Kuo JL, Hirsch TK, Knight C, Ojamäe L, Klein ML. Hydrogen-bond topology and the ice VII/VIII and ice Ih/XI proton-ordering phase transitions. Physical Review Letters. 94: 135701. PMID 15904003 DOI: 10.1103/Physrevlett.94.135701  0.534
2005 Zhu W, Singer SJ, Zheng Z, Conlisk AT. Electro-osmotic flow of a model electrolyte. Physical Review. E, Statistical, Nonlinear, and Soft Matter Physics. 71: 041501. PMID 15903671 DOI: 10.1103/Physreve.71.041501  0.393
2005 Zhu W, Singer SJ. Monte Carlo simulation of methyl chloride monolayer on the surface of graphite Surface Science. 579: 141-156. DOI: 10.1016/J.Susc.2005.01.039  0.438
2004 Cho HM, Singer SJ. Correlation function quantum Monte Carlo study of the excited vibrational states of H 5O 2 + Journal of Physical Chemistry A. 108: 8691-8702. DOI: 10.1021/Jp0484175  0.333
2003 Kuo JL, Singer SJ. Graph invariants for periodic systems: towards predicting physical properties from the hydrogen bond topology of ice. Physical Review. E, Statistical, Nonlinear, and Soft Matter Physics. 67: 016114. PMID 12636571 DOI: 10.1103/Physreve.67.016114  0.523
2003 Kuo JL, Ciobanu CV, Ojamäe L, Shavitt I, Singer SJ. Short H-bonds and spontaneous self-dissociation in (H2O)20: Effects of H-bond topology Journal of Chemical Physics. 118: 3583-3588. DOI: 10.1063/1.1538240  0.518
2003 Huang X, Cho HM, Carter S, Ojamäe L, Bowman JM, Singer SJ. Full dimensional quantum calculations of vibrational energies of H5O2 + Journal of Physical Chemistry A. 107: 7142-7151. DOI: 10.1021/Jp035081A  0.562
2002 Stoycheva AD, Singer SJ. Computer simulations of a two-dimensional system with competing interactions. Physical Review. E, Statistical, Nonlinear, and Soft Matter Physics. 65: 036706. PMID 11909306 DOI: 10.1103/Physreve.65.036706  0.748
2001 Callam CS, Singer SJ, Lowary TL, Hadad CM. 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. Journal of the American Chemical Society. 123: 11743-54. PMID 11716731 DOI: 10.1021/Ja011785R  0.372
2001 Stoycheva AD, Singer SJ. Scaling theory for two-dimensional systems with competing interactions. Physical Review. E, Statistical, Nonlinear, and Soft Matter Physics. 64: 016118. PMID 11461342 DOI: 10.1103/Physreve.64.016118  0.735
2001 Kuo JL, Coe JV, Singer SJ, Band YB, Ojamäe L. On the use of graph invariants for efficiently generating hydrogen bond topologies and predicting physical properties of water clusters and ice Journal of Chemical Physics. 114: 2527-2540. DOI: 10.1063/1.1336804  0.525
2000 Stoycheva AD, Singer SJ. Stripe melting in a two-dimensional system with competing interactions Physical Review Letters. 84: 4657-60. PMID 10990764 DOI: 10.1103/Physrevlett.84.4657  0.744
2000 Ciobanu CV, Ojamäe L, Shavitt I, Singer SJ. Structure and vibrational spectra of H+(H2O)8: Is the excess proton in a symmetrical hydrogen bond? Journal of Chemical Physics. 113: 5321-5330. DOI: 10.1063/1.1288918  0.325
2000 Tissandier MD, Singer SJ, Coe JV. Enumeration and evaluation of the water hexamer cage structure Journal of Physical Chemistry A. 104: 752-757. DOI: 10.1021/Jp992711T  0.31
1998 Ojamäe L, Shavitt I, Singer SJ. Potential models for simulations of the solvated proton in water Journal of Chemical Physics. 109: 5547-5564. DOI: 10.1063/1.477173  0.347
1995 Ojam�e L, Shavitt I, Singer SJ. Potential energy surfaces and vibrational spectra of H5O2+ and larger hydrated proton complexes International Journal of Quantum Chemistry. 56: 657-668. DOI: 10.1002/Qua.560560872  0.337
1992 Tsoo C, Estrin DA, Singer SJ. Electronic spectra of NaAr4 and NaAr6: Isomerization and melting The Journal of Chemical Physics. 96: 7977-7991. DOI: 10.1063/1.462349  0.346
1992 Estrin DA, Liu L, Singer SJ. Is aluminum-argon (AlAr12) icosahedral? The Journal of Physical Chemistry. 96: 5325-5331. DOI: 10.1021/J100192A028  0.355
1991 Estrin DA, Tsoo C, Singer SJ. Accurate non-local electron-argon pseudopotential for condensed phase simulation Chemical Physics Letters. 184: 571-578. DOI: 10.1016/0009-2614(91)80036-W  0.333
1990 Tsoo C, Estrin DA, Singer SJ. Electronic energy shifts of a sodium atom in argon clusters by simulated annealing The Journal of Chemical Physics. 93: 7187-7200. DOI: 10.1063/1.459442  0.333
1990 Singer SJ, Mumaugh R. Monte Carlo study of fluid-plastic crystal coexistence in hard dumbbells The Journal of Chemical Physics. 93: 1278-1286. DOI: 10.1063/1.459139  0.327
1990 Singer SJ. Multiparticle Monte Carlo moves: Algorithm for solids with free-energy determination Computer Physics Communications. 59: 463-470. DOI: 10.1016/0010-4655(90)90088-I  0.319
1989 Singer SJ, Lee S, Freed KF. Incorporating advantages of time-dependent dynamics in time-independent collision methods: Early asymptotic analysis The Journal of Chemical Physics. 91: 240-249. DOI: 10.1063/1.457511  0.466
1988 Kuharski RA, Chandler D, Montgomery JA, Rabii F, Singer SJ. Stochastic molecular dynamics study of cyclohexane isomerization Journal of Physical Chemistry. 92: 3261-3267. DOI: 10.1021/J100322A038  0.447
1987 Singer SJ, Weeks JD. Renormalized finite-cluster expansions. Physical Review. B, Condensed Matter. 36: 2228-2245. PMID 9943070 DOI: 10.1103/Physrevb.36.2228  0.464
1987 McCoy JD, Singer SJ, Chandler D. A density functional treatment of the hard dumbbell freezing transition Journal of Chemical Physics. 87: 4853-4858. DOI: 10.1063/1.452848  0.682
1987 Singer SJ, Lee S, Freed KF, Band YB. Multichannel quantum theory for propagation of second order transition amplitudes The Journal of Chemical Physics. 87: 4762-4778. DOI: 10.1063/1.452839  0.478
1987 Band YB, Freed KF, Singer SJ. Erratum: Orientation, alignment, and hyperfine effects on dissociation of diatomic molecules to open shell atoms [J. Chem. Phys. 84, 3762 (1986)] The Journal of Chemical Physics. 86: 1650-1650. DOI: 10.1063/1.452781  0.454
1987 Band YB, Freed KF, Singer SJ, Williams CJ. Nonadiabatic effects on the photodissociation of diatomic molecules to open-shell atoms Journal of Physical Chemistry. 91: 5402-5409. DOI: 10.1021/J100305A005  0.476
1987 McCoy JD, Singer SJ, Chandler D. A density functional treatment of the hard dumbbell freezing transition The Journal of Chemical Physics. 87: 4853-4858.  0.519
1986 Mies FH, Julienne PS, Band YB, Singer SJ. A convergent analysis of radiative matrix elements in atomic lineshape theory Journal of Physics B: Atomic and Molecular Physics. 19: 3249-3264. DOI: 10.1088/0022-3700/19/20/008  0.32
1986 Chandler D, McCoy JD, Singer SJ. Density functional theory of nonuniform polyatomic systems. II: Rational closures for integral equations Journal of Chemical Physics. 85: 5977-5982. DOI: 10.1063/1.451511  0.653
1986 Chandler D, McCoy JD, Singer SJ. Density functional theory of nonuniform polyatomic systems. I. General formulation Journal of Chemical Physics. 85: 5971-5976. DOI: 10.1063/1.451510  0.671
1986 Williams CJ, Freed KF, Singer SJ, Band YB. Non-adiabatic effects on the photodissociation of diatomic molecules to open-shell atoms: Resonances, polarizations and angular distributions for the CH+ model systems Faraday Discussions of the Chemical Society. 82: 51-66. DOI: 10.1039/Dc9868200051  0.476
1986 Singer SJ, Kuharski RA, Chandler D. RISM calculation of the activation barrier for isomerization of solvated cyclohexane The Journal of Physical Chemistry. 90: 6015-6017. DOI: 10.1021/J100280A111  0.414
1986 Chandler D, McCoy JD, Singer SJ. Density functional theory of nonuniform polyatomic systems. I. General formulation The Journal of Chemical Physics. 85: 5971-5976.  0.544
1986 Chandler D, McCoy JD, Singer SJ. Density functional theory of nonuniform polyatomic systems. II. Rational closures for integral equations The Journal of Chemical Physics. 85: 5977-5982.  0.532
1985 Singer SJ, Chandler D. Free energy functions in the extended RISM approximation Molecular Physics. 55: 621-625. DOI: 10.1080/00268978500101591  0.46
1985 Band YB, Freed KF, Singer SJ. Orientation, alignment, and hyperfine effects on dissociation of diatomic molecules to open shell atoms The Journal of Chemical Physics. 84: 3762-3770. DOI: 10.1063/1.450217  0.476
1984 Singer SJ, Freed KF, Band YB. Dissociation of a diatomic molecule to atomic fine structure states: Electronically nonadiabatic effects upon resonant two-photon dissociation The Journal of Chemical Physics. 81: 3064-3090. DOI: 10.1063/1.448058  0.475
1984 Singer SJ, Freed KF, Band YB. Cross sections and angular distributions for individual fragment fine structure levels produced in one- and two-photon photodissociation of NaH The Journal of Chemical Physics. 81: 3091-3101. DOI: 10.1063/1.448011  0.476
1984 Singer SJ, Freed KF, Band YB. Low-energy resonances in photodissociation of CH+ Chemical Physics Letters. 105: 158-162. DOI: 10.1016/0009-2614(84)85640-7  0.451
1984 Struve WS, Singer SJ, Freed KF. Photodissociation of homonuclear diatomics: Fine structure cross sections for Na2(X1Σg +) → Na(2S1/2) + Na(2P1/2,3/2 Chemical Physics Letters. 110: 588-592. DOI: 10.1016/0009-2614(84)85468-8  0.404
1983 Singer SJ, Freed KF, Band YB. Electronic Energy Partitioning in Photodissociation Laser Chemistry. 3: 57-72. DOI: 10.1155/Lc.3.57  0.507
1983 Singer SJ, Freed KF, Band YB. Theory of diatomic molecule photodissociation: Electronic angular momentum influence on fragment and fluorescence cross sections The Journal of Chemical Physics. 79: 6060-6085. DOI: 10.1063/1.445788  0.494
1982 Singer S, Freed KF, Band YB. Invariant imbedding solution of driven (inhomogeneous) and homogeneous Schrödinger equations The Journal of Chemical Physics. 77: 1942-1950. DOI: 10.1063/1.444048  0.425
1982 Singer SJ, Freed KF, Band YB. Electronic angular momentum effects on photodissociation: fine structure cross sections and angular distributions for NaH → Na(2P 1 2, 3 2) + H(2S 1 2) Chemical Physics Letters. 91: 12-16. DOI: 10.1016/0009-2614(82)87022-X  0.45
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