Publications

85. Marmolejos, Joam; Bisson, Patrick J.; Shultz, Mary Jane, “Gold as a Standard Phase Reference in Complex Sum Frequency Generation Measurements,” J. Chem. Phys. 2019, 150, 124705. DOI: https://doi.org/10.1063/1.5081147

84. Shultz, Mary Jane, “Crystal growth in ice and snow,” Physics Today 2018, 71, 35-39. DOI: 10.1063/PT.3.3844. Invited cover feature.

83. Khuu, Thien; Anick, David; Shultz, Mary Jane, “Matrix Isolation Spectroscopy: Aqueous p-Toluenesulfonic Acid Solvation ” J. Phys. Chem. A 2018, 122, 762-772. DOI: 10.1021/acs.jpca.7b08939.

82. Wang, Jing; Bisson, Patrick J.; Marmolejos, Joam M.; Shultz, Mary Jane, “Nonlinear Interferometer: Design, implementation and absolute sum frequency measurement ” J. Chem. Phys. 2017, 147, 064201:1-8. DOI: 10.1063/1.4997736. Editor’s Choice, 2017.

81. Shultz, Mary Jane Ice Surfaces in Annu. Rev. Phys. Chem.; Levy, A., Ed.; (Annual Reviews: Palo Alto, CA, 2017); Vol. 68, pp 285-304. DOI:
10.1146/annurev-physchem-052516-044813.

80. Brumberg, Alexandra; Hammonds, Kevin; Baker, Ian; Backus, Ellen; Bisson, Patrick; Bonn, Mischa; Daghlin, Charles; Mezger, Markus; Shultz, Mary Jane, “Single Crystal Ih Ice Surfaces Unveil Connection between Macroscopic and Molecular Structure,” Proc. Am. Acad. Arts Sci. 2017, 114, 5349-5354. DOI: 10.1073/pnas.1703056114.

79. Sánchez, M. Alejandra; Kling, Tanja; Ishiyama, Tatsuya; Zadel, Marc-Jan van; Bisson, Patrick J.; Mezger, Markus; Jochum, Mara Nikola; Smit, Wilbert J.; Bakker, Huib J.; Shultz, Mary Jane; Morita, Akihiro; Donadio, Davide; Nagata, Yuki; Bonn, Mischa; Backus, Ellen H.G., “Evidence for bilayer-by-bilayer surface melting of crystalline ice,” Proc. Am. Acad. Arts Sci. 2017, 114, 227-232. DOI: 10.1073/pnas.1612893114.

78. Bisson, Patrick; Wang, Jing; Shultz, Mary Jane, “Measuring Complex Sum Frequency Spectra with a Nonlinear Interferometer,” J. Phys. Chem. Let. 2016, 7, 1945-1949. DOI: 10.1021/acs.jpclett.6b00792.

77. Bisson, Patrick; Groenzin, Henning; Barnett, Irene Li; Shultz, Mary Jane, “High Yield, Single Crystal Ice via the Bridgman Method,” Rev. Sci. Instrum. 2016, 87, 034103:1-7. DOI: 10.1063/1.4944481.

76. Shultz, Mary Jane; Vu, Tuan Hoang, “Hydrogen Bonding Between Water and THF Relevant to Clathrate Formation,” J. Phys. Chem. B 2015, 119, 9167-9172. DOI:
10.1021/jp509343x.

75. Shultz, Mary Jane; Brumberg, Alexandra; Bisson, Patrick; Shultz, Ryan, “Producing Desired Ice Faces,” Proc. Natl. Acad. Sci. 2015, 112, E6096–E6100. DOI: 10.1073/pnas.1513173112.

74. Metz, Jordin; Shultz, Mary Jane, Mechanistic Investigation of TiO2 Photocatalysis, The Nucleus, Boston, MA, 2015. PDF: http://nesacs.org/pub_nucleus/2015/Dec15NUCLEUS.pdf.

73. Shultz, Mary Jane; Bisson, Patrick; Vu, Tuan Hoang, “Insights into Hydrogen Bonding via Ice Interfaces and Isolated Water ” J. Chem. Phys. 2014, 141, 18C521:1-10. DOI: 10.1063/1.4896603. Invited Focus Issue.

72. Shultz, Mary Jane; Vu, Tuan Hoang, “Hydrogen Bonding Between Water and THF Relevant to Clathrate Formation” J. Chem. Phys. B, 2014 119, 9167-9172. DOI: 10.1021/jp509343x.

71. Shultz, Mary Jane, Brumberg, Alexandra, Bisson, Patrick, “Best Face Forward: Experimental Investigation of Relative Ice-Water Interfacial Energy”, J. Phys. Chem. B 2014, 118, 7972-7980. DOI: 10.1021/jp500956w.

70. Shultz, Mary Jane; Bisson, Patrick; Vu, Tuan Hoang, “Molecular Dance: Water’s Collective Modes” Chem. Phys. Lett. 2013, 588, 1-10. DOI:
10.1016/j.cplett.2013.09.053. Featured Frontier Article.

69. Bisson, Patrick; Shultz, Mary Jane, “Hydrogen Bonding in the prism face of ice Ih via Sum Frequency Vibrational Spectroscopy” J. Phys. Chem A 2013, 117, 6116-6125. DOI: 10.1021/jp400129f.

68. Vu, Tuan Hoang; Shultz, Mary Jane, “Vibrating Hydroxide in Hydrophobic Solution: The Ion to Keep an Eye On” Chem. Phys. Lett. 2013, 572, 13-15, Editor’s Choice. DOI: 10.1016/j.cplett.2013.04.038.

67. Williamson, Vickie; Hegarty, Mary; Deslongchamps, Ghislain; Williamson, Kenneth; Shultz, Mary Jane, “Identifying Student Use of Ball-and-Stick Images versus Electrostatic Potential Map Images via Eye Tracking” J. Chem. Ed. 2013, 90, 159-164. DOI: 10.1021/ed200259j.

66. Hinze, S. R., Williamson, V. M., Shultz, M. J., Williamson, K. C., Deslongchamps, G., Rapp, D. N. , “When do spatial abilities support student comprehension of STEM visualizations?” Cog. Proc. –Int. Quarterly of Cog. Sci. 2013, 14, 129-142. DOI: 10.1007/s10339-013-0539-3.

65. Hinze, Scott; Williamson, Vickie; Deslongchamps, Ghislain; Shultz, Mary; Williamson, Ken; Rapp, David, “Textbook Treatments of Electrostatic Potential Maps in General and Organic Chemistry” J. Chem. Educ. 2013, 90 (10), pp 1275-1281 DOI: 10.1021/ed300395e.

64. Hinze, Scott R.; Rapp, David N.; Williamson, Vickie M.; Shultz, Mary Jane; Deslongchamps, Ghislain; Williamson, Kenneth C., “Beyond the Ball-And-Stick: Students’ Processing of Novel STEM Visualizations” Learning and Instruction 2013, 26, 12-21.

63. Shultz, Mary Jane; Vu, Tuan Hoang; Meyer, Bryce; Bisson, Patrick, “Water: a Responsive Small Molecule” Accts. Chem. Res. 2012, 45, 15-22. DOI: 10.1021/ar200064z. Cited as one of the most read articles of Accounts of Chemical Research for Q1-2012.

62. Shultz, Mary Jane; Asong, Nkeng, “TiO2 Based Photo Catalysts: Evidence for Electron Transfer by Iron” Curr. Inorg. Chem. 2012, 2, 115-123.

61. Dukes, Faith M.; Iuppa, Elizabeth; Meyer, Bryce; Shultz, Mary Jane, “Differing Photo-Oxidation Mechanisms: Electron Transfer in TiO2 vs. Iron-Doped TiO2Langmuir 2012, 28, 16933-16940. DOI: 10.1021/la303848g.

60. Hinze, Scott R.; Rapp, David N.; Williamson, Vickie M.; Shultz, Mary Jane; Williamson, Kenneth C.; Deslongchamps, Ghislain Unlocking potential: Individual differences in the use of concurrent scientific visualizations in Proceedings of the 33rd Annual Conference of the Cognitive Science Society Carlson, L., C. Hoelscher and Shipley, T. F., Ed.; (Cognitive Science Society: Austin, TX, 2011), pp 2723-2726.

59. Vu, Tuan; Shultz, Mary Jane, “Competitive Binding of Methanol and Propane for Water Via Matrix Isolation Spectroscopy: Implications for Inhibition of Clathrate Nucleation” J. Phys. Chem. A 2011, 115, 998-1002.

58. Vu, T. H.; Shultz, M. J. Spectroscopic identification of propane clathrate nucleation and inhibition by methanol in Physics and Chemistry of Ice 2010; Furukawa, Y., Ed.; (Hokkaido University Press, 2011), pp 147-152.

57. Shultz, M. J.; Bisson, P. Polarization spectroscopy insights into surface bonding in hexagonal ice: implications for interactions with ice in Physics and Chemistry of Ice 2011; Furukawa, Y., Ed.; (Hokkaido University Press, 2011), pp 453-458.

56. Barnett, Irene Li; Groenzin, Henning; Shultz, Mary Jane, “Hydrogen-Bonding in the Hexagonal Ice Surface” J. Phys. Chem. A 2011, 115, 6039-6045.

55. Shultz, Mary Jane; Bisson, Patrick; Groenzin, Henning; Li, Irene, “Multiplexed Polarization Spectroscopy: Measuring Surface Hyperpolarizability Orientation” J. Chem. Phys., 2010, 054702,1:11.

54. Vu, Tuan; Kälin, Sarah; Shultz, Mary Jane, “Spectroscopic Identification of Water-Propane Interaction: Implications for Clathrate Nucleation” J. Phys. Chem. A 2010, 114, 6356-6360.

53. Bisson, Patrick; Xiao, Han; Kuo, Margaret; Kamelamela, Noelani; Shultz, Mary Jane, “Ions and Hydrogen Bonding in a Hydrophobic Environment: CCl4J. Phys. Chem. A, 2010, 114, 4051-4057.

 52. Shultz, Mary Jane; Bisson, Patrick; Buch, Victoria; Groenzin, Henning; Li, Irene, “Aqueous Hydrogen Bonding Probed with Polarization and Matrix Isolation Spectroscopy ” J. Mol. Struct. 2010

51. Shultz, Mary Jane; Kelly, Matthew; Paritsky, Leonid; Wagner, Julia, “A Theme-Based Course: Hydrogen as the Fuel of the Future” J. Chem. Ed. 2009, 86, 1051-1053.

50. Maron, Marta K.; Shultz, Mary Jane; Vaida, Veronica, “Characterization of the Nitric Acid-Water Complex in the Infrared and Near-Infrared Region at Ambient Temperatures in Carbon Tetrachloride” Chem. Phys. Lett. 2009, 473, 268-273.

49. Buch, V.; Groenzin, H.; Li, I.; Shultz, M. J.; Tosatti, E., “Proton Order in the Ice Crystal Surface” PNAS 2008, 105, 5969-5974.

48. Groenzin, Henning; Li, Irene; Shultz, Mary Jane, “Sum-Frequency Generation: Polarization Surface Spectroscopy Analysis of the Vibrational Surface Modes on the Basal Face of Ice Ih” J. Chem. Phys. 2008, 128, 214510-1 thru 214510-8.

47. Stieff, Mike; Hegarty, Mary; Deslongchamps, Ghislain; Shultz, Mary; Williamson, Vickie, “Coordinating Multiple Representations in Scientific Problem Solving: Evidence from Concurrent Verbal and Eye-Tracking Protocols” Learning & Instruction 2009, submitted

46. Kuo, Margaret; Kamelamela, Noelani; Shultz, Mary Jane, “Rotational Structure of Water in a Hydrophobic Environment: Carbon Tetrachloride” J. Phys. Chem. A 2008, 112, 1214-1218

45. Groenzin, Henning; Li, Irene; Buch, Victoria; Shultz, Mary Jane, “The Single Crystal, Basal Face of Ice Ih Investigated with Sum Frequency Generation” J. Chem. Phys. 2007, 127, 214502 pgs1-8.

44. Shultz, Mary Jane Sum Frequency Generation: An Introduction Plus Recent Developments and Current Issues in Advances in Multiphoton Proc. Spec.; S. H. Lin, A. A. V., Y Fujimura Ed.; (World Scientific: Singapore, Japan, 2007); Vol. 18, 133-200.

43. Buch, V.; Tarbuck, T.; Richmond, G. L.; Groenzin, H.; Li, I.; Shultz, M. J., “Sum Frequency Generation Surface Spectra of Ice, Water and Acid Solution Investigated by an Exciton Model” J. Chem. Phys. 2007, 127, 204710 pgs1-15.

42. Kuo, Margaret Hsinjui; David, Alexander; Kamelamela, Noelani; White, Mike; Shultz, Mary Jane, “Nitric Acid-Water Interaction Probed via Isolation in Carbon Tetrachloride” J. Phys. Chem. C 2007, 111, 8827-8831.

41. Groenzin, H.; Li, Irene; Shultz, Mary Jane Sum Frequency Generation on Single-Crystalline Ice Ih in Physics and Chemistry of Ice; Kuhs, W., Ed.; (Royal Society of Chemistry: Cambridge, UK, 2007); Vol. 11, pp 190-199.

40. Asong, Nkengafeh; Dukes, Faith; Wang, Chuan-yi; Shultz, Mary Jane, “The effect of iron doping on the adsorption of methanol on TiO2 probed by sum frequency generation” Chem. Phys. 2007, 339, 86-93. DOI: 10.1016/j.chemphys.2007.06.029.

39. Gopalakrishnan, Sandhya; Liu, Dingfang; Allen, Heather C.; Kuo, Margaret; Shultz, Mary Jane, “Vibrational Spectroscopic Studies of Aqueous Interfaces: Salts, Acids, Base, and Nanodrops” Chem. Rev. 2006, 106, 1155-1175.

38. Wang, Chuan-yi; Groenzin, Henning; Shultz, Mary Jane, “Comparative Study of Acetic Acid, Methanol, and Water Adsorbed on Anatase TiO2 Probed by Sum-Frequency Generation Spectroscopy” J. Am. Chem. Soc. 2005, 127, 9736-9744.

37. Wang, Chuan-yi; Groenzin, Henning; Shultz, Mary Jane, “Surface Characterization of Nanoscale TiO2 Film by Sum Frequency Generation Using Methanol as a Molecular Probe” J. Phys. Chem. B 2004, 108, 265-272.

36. Wang, Chuan-yi; Groenzin, Henning; Shultz, Mary Jane, “Direct Observation of Competitive Adsorption Between Methanol and Water on TiO2: An In Situ Sum-Frequency Generation Study” J. Am. Chem. Soc. 2004, 126, 8094-8095.

35. Li, Irene; Bandera, Jayasundera; Shultz, Mary Jane, “Time Evolution Studies of the H2O/Quartz Interface using Sum Frequency Generation (SFG), AFM, and Molecular Dynamics” Langmuir 2004, 20, 10474-10480.

34. Wang, Chuan-yi; Groenzin, Henning; Shultz, Mary Jane, “Molecular Species on Nano-Particle Anatase TiO2 Film Detected by Sum Frequency Generation: Trace Hydrocarbons and Hydroxyl Groups” Langmuir 2003, 19, 7330-7334.

33. Shultz, Mary Jane; Baldelli, Steve; Schnitzer, Cheryl; Simonelli, Danielle “Water Confined at the Liquid-Air Interface”; in Water in Confining Geometries, Buch, V. and Devlin, P. ed.; (Springer-Verlaag: Amsterdam, 2003).

32. Shultz, Mary Jane; Baldelli, Steve; Schnitzer, Cheryl; Simonelli, Danielle, “Aqueous Solution/Air Interfaces Probed with Sum Frequency Generation Spectroscopy” J. Phys. Chem. B 2002, 106, 5315-5324.

31. Simonelli, Danielle; Shultz, Mary Jane, “Temperature Dependence for the Raman Cross Section of the Ammonia/Water Complex” J. Mol. Spec. 2001, 205, 221-226.

30. Shultz, Mary Jane, “Review of Liquid Interfaces in Chemical, Biological, and Pharmaceutical Applications.” J. Am. Chem. Soc. 2001, 123, 10143.

29. Simonelli, Danielle; Shultz, Mary Jane, “Sum Frequency Generation Orientation Analysis of Molecular Ammonia on the Surface of Concentrated Solutions” J. Chem. Phys. 2000, 112, 6804-6816.

28. Shultz, Mary Jane; Schnitzer, Cheryl; Simonelli, Danielle; Baldelli, Steve, “SFG Spectroscopy of the Aqueous Interface: Ionic and Soluble Molecular Solutions” Int. Rev. Phys. Chem. 2000, 19, 123-153.

27. Schnitzer, Cheryl; Baldelli, Steve; Shultz, Mary Jane, “Sum Frequency Generation of Water on NaCl, NaNO3, KHSO4, HCl, HNO3, and H2SO4 Aqueous Solutions” J. Phys. Chem. B 2000, 104, 585-590.

26. Shultz, Mary Jane, “Why Equilibrium? Understanding the Role of the Entropy of Mixing” J. Chem. Ed. 1999, 76, 1391-1393.

25. Schnitzer, Cheryl; Baldelli, Steve; Campbell, D. J.; Shultz, Mary Jane, “Sum Frequency Generation of O-H Vibrations on the Surface of H2O/HNO3 Solution and Liquid HNO3” J. Phys. Chem. A 1999, 103, 6383-6386.

24. Baldelli, Steve; Schnitzer, Cheryl; Shultz, Mary Jane, “The Structure of Water at the Surface of HCl Solutions Studied with Sum Frequency Generation” Chem. Phys. Lett. 1999, 302, 157-163.

23. Baldelli, Steve; Campbell, Deborah; Schnitzer, Cheryl; Shultz, Mary Jane, “Effect of H2SO4 and Alkali Metal SO42-/HSO4 Salt Solutions on Surface Water Molecules Using Sum Frequency Generation” J. Phys. Chem. B 1999, 103, 2789-2795.

22. Simonelli, Danielle; Baldelli, Steve; Shultz, Mary Jane, “Ammonia-water complexes on the surface of aqueous solutions observed with sum frequency generation” Chem. Phys. Lett. 1998, 298, 400-404.

21. Baldelli, Steve; Schnitzer, Cheryl; Shultz, Mary Jane; Campbell, D. J., “Sum Frequency Generation Investigation of Water at the Surface of H2O/H2SO4 and H2O/Cs2SO4 Binary Systems” Chem. Phys. Lett. 1998, 287, 143-147.

20. Baldelli, Steve; Schnitzer, Cheryl; Shultz, Mary Jane, “First Spectroscopic Evidence of Molecular HCl on a Liquid Surface with Sum Frequency Generation” J. Chem. Phys. 1998, 108, 9817-9820.

19. Baldelli, Steve; Schnitzer, Cheryl; Shultz, Mary Jane; Campbell, Deborah, “Sum Frequency Generation Investigation of Glycerol/Water Surfaces” J. Phys. Chem. B 1997, 101, 4607-4312.

18. Baldelli, Steve; Schnitzer, Cheryl; Shultz, Mary Jane; Campbell, Deborah, “Sum Frequency Generation Investigation of Water at the Surface of H2O/H2SO4 Binary Systems” J. Phys. Chem. B 1997, 101, 10435-10441.

17. Shultz, M. J., CO2 Laser Excitation: Is it Heat or …? Insight Provided by MPI in Ammonia, Levenson, M. editor (World Scientific, 1990).

16. Shultz, M. J.; Jian, Wei, “Infrared, Resonance Enhanced Multiphoton Ionization Double Resonance Detection of Energy Transfer in NH3” J. Chem. Phys 1990, 92, 5951.

15. Lu, Cheng-Zai; Mazur, Eric; Bloembergen, Nicolaas; Shultz, Mary Jane “Multiplex CARS Study of Infrared-Multiphoton-Excited OCS”; in Laser Spectroscopy IX, Feld, M. S., Thomas, J. E. and Mooradin, A. ed.; (Academic Press: New York, 1990).

14. Shultz, M. J.; Tricca, Robert E.; Yam, L. M., “Energy Transfer in the Infrared Laser-Induced Reaction of Methyl Isocyanide” J. Phys. Chem. 1989, 93, 1884.

13. Shultz, M. J.; Yam, L. M.; Berets, S. L., “Determination of Intermolecular Energy Transfer by Time Resolved CARS Measurements” Spectrochimica. Acta. 1989, 45A, 1.

12. Chen, Kuei-Hsien; Lu, Cheng-Zai; Aviles, Luis; Mazur, Eric; Bloembergen, Nicolaas; Shultz, Mary Jane, “Multiplex CARS Study of Infrared­Multiphoton-Excited OCS” J. Chem. Phys 1989, 91, 1462.

11. Yam, L. M.; Shultz, M. J.; Rock, Elizabeth J.; Buccau, S., “The Laser-Induced Isomerization of Ethyl Isocyanide: A Comparison with Methyl Isocyanide” J. Phys. Chem. 1988, 92, 4632.

10. Shultz, M. J.; Tricca, Robert E.; Yam, Loretta M., “Interdependence of Fluence and Pressure in the Laser-Induced Isomerization of Methyl Isocyanide” J. Phys. Chem. 1985, 89, 58.

9. Shultz, M. J.; Tricca, Robert E.; Berets, S. L.; Kostas, Christopher; Yam, Loretta M., “Radical Mechanism for the Laser-Induced Explosion of Methyl Isocyanide” J. Phys. Chem. 1985, 89, 3113.

8. Shultz, M. J.; Rock, Elizabeth J.; Tricca, Robert E.; Yam, Loretta M., “Pressure Dependence of the Laser-Initiated Isomerization of Methyl Isocyanide” J. Phys. Chem. 1984, 88, 5157.

7. DiBartolo, B.; Pacheco, D.; Shultz, M. J., “Spectroscopic Investigation of Energetic Materials and Associated Impurities” Naval Ordinance Technical Report No. TR-211 1979, June.

6. Black, J. G.; Kolodner, P.; Shultz, M. J.; Yablonovitch, E.; Bloembergen, N., “Collisionless Multiphoton Energy Deposition and Dissociation of SF6” Phys. Rev. 1979, A 19, 714.

5. Shultz, M. J.; Yablonovitch, E., “Statistical Theory for Collisionless Multiphoton Dissociation of SF6” J. Chem. Phys. 1978, 68, 3007.

4. Shultz, M. J. “The Nature of the Eigenfunctions in a Strongly Coupled Jahn-Teller Problem”; in Proc. of the NATO Advanced Study Institute on Electron-Phonon Interactions and Phase Transitions in Solids, Riste, T. ed.; (Geilo, Norway, 1977).

3. Shultz, M. J., “A Canonical Transformation Method for the Treatment of a Strong Coupling Problem” Int. J. Quantum Chem. 1977, 11, 251.

2. Shultz, M. J.; Silbey, R., “A Theoretical Study of the Strongly Coupled Txt Jahn-Teller System” J. Chem. Phys. 1976, 65, 4375.

  1. Shultz, M. J.; Silbey, R., “The Txt Jahn-Teller Problem: Energy Levels for Large Coupling” J. Phys. C: Solid State Phys. 1974, 7, L325.