Maroncelli Group Publications

Abstracts and PDF* files are available for many of these publications. A hard copy of any publication can be obtained by writing us at: Maroncelli@psu.edu.

Last updated 01/09/08

93 Hui Jin, Bernie O’Hare, Jing Dong, Sergei Arzhantsev, Gary A. Baker, James F. Wishart, Alan J. Benesi, and Mark Maroncelli, “Physical Properties of Ionic Liquids Consisting of the 1-Butyl-3-Methyl Imidazolium Cation with Various Anions and the Bis(trifluoromethylsulfonyl)imide Anion with Various Cations,” J. Phys. Chem. B. 112, 81-92 (2008).  PDF  supp_mat.pdf
92 Hui Jin, Xiang Li, and Mark Maroncelli, “Heterogeneous Solute Dynamics in Room-Temperature Ionic Liquids,” J. Phys. Chem. J. Phys. Chem. B. 111, 13473-13478 (2007).  PDF  supp_mat.pdf
91 Hui Jin, Gary A. Baker, Sergei Arzhantsev, Jing Dong, and Mark Maroncelli, “Survey of Solvation and Rotational Dynamics of Coumarin 153 in a Broad Range of Ionic Liquids and Comparisons to Conventional Solvents,” J. Phys. Chem. B 111, 7291-7302 (2007).  PDF
90 Hongping Li, Sergei Arzhantsev, and Mark Maroncelli, “Solvation & Solvatochromism in CO2-Expanded Liquids.  2.  Experiment – Simulation Comparisons of Preferential Solvation in three Protoypical Mixtures” J. Phys. Chem. B 111, 3208-3221 (2007).  PDF  supp_mat.pdf
89 Sergei Arzhantsev, Hui Jin, Gary Baker, and Mark Maroncelli, “Measurement of the Complete Solvation Response in Ionic Liquids,” J. Phys. Chem. B 111, 4978-4989 (2007).  PDF 
88 Hongping Li and Mark Maroncelli, “Solvation & Solvatochromism in CO2-Expanded Liquids.  1. Simulations of the Solvent Systems CO2 + Cyclohexane, Acetonitrile, and Methanol,” J. Phys. Chem. B 110, 21189-21197 (2006).  PDF   supp_mat.pdf
87 T. Fujisawa, M. Terazima, Y. Kimura, and M. Maroncelli, “Resonance Raman Study of the Solvation of p-Nitroaniline in Supercritical Water,” Chem. Phys. Lett. 430, 303-308 (2006).  PDF
86 Noritsugu Kometani, Yuji Hoshihara, and Mark Maroncelli, “Dyanmics in Supercritical Fluids Studied Using Ultrafast Pulse Laser Spectroscopy,” Rev. High Press. Sci. Tech. 16, 113-119 (2006).  PDF
85 Zemin Su and Mark Maroncelli, “Simulations of Solubilities and Solvation Free Energies in Supercritical Solvents,” J. Chem. Phys. 124, 164506:1-15.  PDF  support_md_params.xls
84 Noritsugu Kometani, Sergei Arzhantzev, and Mark Maroncelli, “Polar Solvation and Solvation Dynamics in Supercritical CHF3:  Results from Experiment and Simulation,” J. Phys. Chem. A 110, 3405-3413 (2006).  PDF  support_md_params.pdf 
83 Sergei Arzhantsev, Hui Jin, Gary A. Baker, Naoki Ito, and Mark Maroncelli, “Solvation Dynamics in Ionic Liquids, Results from ps and fs Emission Spectroscopy,” in Femtochemistry VII, Ultrafast Processes in Chemistry, Physics, and Biology, A. W. Castleman, Jr. and M. L. Kimble (Elsevier B.V., 2006), p. 225-234.  PDF
82 Sergei Arzhantsev, Klaas A. Zachariasse, and Mark Maroncelli, “The Photophysics of trans-4-Dimethylamino-4’-Cyanostilbene and its use as a Solvation Probe,” J. Phys. Chem. A 110, 3454-3470 (2006).  PDF  supporting_info.pdf
81 Sergei Arzhantsev, Hui Jin, Naoki Ito, and Mark Maroncelli, “Observing the Complete Solvation Response of DCS in Imidazolium Ionic Liquids, from the Femtosecond to the Nanosecond Regimes,” Chem. Phys. Lett. 417, 524-529 (2005).  PDF
80 Min Liu, Naoki Ito, Mark Maroncelli, David H. Waldeck, Anna M. Oliver, and Michael N. Paddon-Row, “Solvent Friction Effect on Intramolecular Electron Transfer,” J. Am. Chem. Soc. 127, 17867-17876 (2005).  Abstract  PDF
79 S. Arzhantsev and M. Maroncelli, “A Kerr-Gated Spectrometer for Time-Resolved Emission Studies of Conventional Fluorophores,” Appl. Spectrosc. 59,206-220 (2005).  Abstract  PDF 
78 K. Dahl, R. Biswas, N. Ito, and M. Maroncelli, “Solvent Dependence of the Spectra and Kinetics of the LE®CT Reaction in Three Alkylaminobenzonitriles,”  J. Phys. Chem. B 109, 1563-1585 (2005).  Abstract  PDF  supporting_info.pdf
77 N. Ito, S. Arzhantsev, and M. Maroncelli, “The Probe Dependence of Solvation Dynamics and Rotation in the Ionic Liquid 1-Butyl-3-Methyl-Imidazolium Hexfluorophosphate,” Chem. Phys. Lett. 396, 83-91 (2004).  Abstract  PDF
76 N. Ito, S. Arzhantsev, M. Heitz, and M. Maroncelli, “Solvation and Rotational Dynamics of Coumarin 153 in Alkylphosphonium Ionic Liquids,” J. Phys. Chem. B 108, 5771-5777 (2004).  Abstract  PDF  supporting_info.pdf
  N. Patel, "Simulations of Rotational Dynamics and Electronic Spectroscopy in Supercritical Fluids," (Ph. D. Thesis, The Pennsylvania State University, 2002).  - unpublished work on simulation of anthracene solvatochromism:  Ch.3&4.pdf
75 S. Arzhantsev, N. Ito, M. Heitz, and M. Maroncelli, “Solvation Dynamics of Coumarin 153 in Several Classes of Ionic Liquids: Cation Dependence of the Ultrafast Component,” Chem. Phys. Lett. 381, 278-286 (2003).   Abstract   PDF
74 W. Song and M. Maroncelli, “Local Density Augmentation in Neat Supercritical Fluids:  The Role of Electrostatic Interactions,” Chem. Phys. Lett. 378, 410-419 (2003). Abstract   PDF  
73 W. Song, P. J. Rossky, and M. Maroncelli, , “Modeling Alkane + Perfluroalkane Interactions using All-Atom Potentials:  Failure of the Usual Combining Rules”, J. Chem. Phys. 119, 9145-9162 (2003).  Abstract   PDF  Suppl.Mat.
72 K. Dahl, R. Biswas, and M. Maroncelli, “The Photophysics and Dynamics of Diphenylbutadiene in Alkane and Perfluoroalkane Solvents,” J. Phys. Chem. B 107, 7838-7853 (2003).  Abstract    PDF   Suppl.Mat.
71 J. A. Ingram, R. S. Moog, N. Ito, R. Biswas, and M. Maroncelli, “Solute Rotation and Solvation Dynamics in a Room-Temperature Ionic Liquid”, J. Phys. Chem. B 107, 5926-5932 (2003).  Abstract  PDF
  L. Reynolds, "Fluorescence Studies of the Excited-State Intermolecular Proton Transfer Reaction of 1-Azacarbazole," (Ph. D. Thesis, The Pennsylvania State University, 2002)  Contents
70 R. Biswas, K. Dahl, and M. Maroncelli, “Rotation and Isomerization of Diphenylbutadiene and 4-(Methanol)-Stilbene in Supercritical CO2 – A Re-Examination,” J. Phys. Chem. B 106, 11593-11595 (2002).  Abstract  PDF
69 W. Song, N. Patel, and M. Maroncelli, “A 2-Site Model for Simulating Supercritical Fluoroform,” J. Phys. Chem. B 106, 8783-8789 (2002).  Abstract  PDF   Suppl.Mat.
68 N. Patel, R. Biswas, and M. Maroncelli, “Solvation and Friction in Supercritical Fluids:  Simulation – Experiment Comparisons in Diphenyl Polyene / CO2 Systems,” J. Phys. Chem. B 106, 7096-7114 (2002).  Abstract  PDF
67 J. E. Lewis, R. Biswas, A. G. Robinson, and M. Maroncelli, "Local Density Augmentation in Supercritical Solvents: Electronic Shifts of Anthracene Derivatives," J. Phys. Chem. B. 105, 3306-3318 (2001). Abstract  PDF
66 W. Song, R. Biswas, and M. Maroncelli, “Intermolecular Interactions and Local Density Augmentation in Supercritical Solvation:  A Survey of Simulation and Experimental Results,” J. Phys. Chem. A. 104, 6924-6939 (2000). Abstract  PDF

65

P. V. Kumar and M. Maroncelli, "The Non-Separability of ‘Dielectric’ and ‘Mechanical’ Friction in Molecular Systems: A Molecular Dynamics Study", J. Chem. Phys. 112, 5370-5381 (2000). Abstract  PDF

64

K. Dahl, M. L. Horng, G. Jones II, and M. Maroncelli, "Electron Transfer in a Donor-Substituted Acridinium Dye: Evidence for Dynamical Solvent Control," Chem. Phys. Lett. 315, 363-370 (1999). Abstract  PDF

63

R. Biswas, J. E. Lewis, and M. Maroncelli, "Electronic Spectral Shifts, Reorganization Energies, and Local Density Augmentation of C153 in Supercritical CO2 and CHF3," Chem. Phys. Lett. 310, 485-494 (1999) . Abstract  PDF

62

S. R. Mente and M. Maroncelli, "Simulations of the Solvatochromism of Betaine-30," J. Phys. Chem. B. 103, 7704-7719 (1999). Abstract  PDF

61

J. A. Gardecki and M. Maroncelli, "Solvation and Rotational Dynamics in Acetonitrile / Propylene Carbonate Mixture: A Binary System for Use in Dynamical Solvent Effect Studies," Chem. Phys. Lett. 301, 571-578 (1999). Abstract  PDF

60

J. A. Gardecki and M. Maroncelli, "Comparison of Single Wavelength and Spectral Reconstruction Methods for Determining the Solvation Response", J. Phys. Chem. A103, 1187-1197 (1999). Abstract  PDF 

59

S. J. V. Frankland and M. Maroncelli, "Molecular Dynamics Simulations of Solvation Effects on the C-H Stretching Vibrations of Cyclohexane-d11 in Supercritical CO2 and Liquid Solvents", J. Chem. Phys. 110, 1687-1710 (1999). Abstract  PDF

58

S. Mente, S. J. V. Frankland, L. Reynolds and M. Maroncelli, "Evaluation of Classical Potentials for Hydrogen Bonding in 7-Azaindole and 1-Azacarbazole Complexes," Chem. Phys. Lett. 293, 515-522 (1998). Abstract  PDF

57

J. A. Gardecki and M. Maroncelli, "A Set of Secondary Emission Standards for Calibration of Spectral Responsivity in Emission Spectroscopy", Appl. Spectrosc. 52, 1179-1189 (1998).  Abstract   PDF
Calibration Data:   HTML   Calibration_Method

56

S. Mente and M. Maroncelli, "Solvation and Excited-State Tautomerization of 7-Azaindole and 1-Azacarbazole: Computer Simulations in Water and Alcohol Solvents," J. Phys. Chem. 102, 3860-3876 (1998). Abstract  PDF

55

B. M. Ladanyi and M. Maroncelli, "Mechanisms of Solvation of Polyatomic Solutes in Polar and Nondipolar Solvents: A Simulation Study", J. Chem. Phys. 109, 3204-3221 (1998). Abstract   PDF

54

J. E. Lewis and M. Maroncelli, "On the (Uninteresting) Dependence of the Absorption and Emission Transition Moments of Coumarin 153 on Solvent", Chem. Phys. Lett. 282, 197-203 (1998). Abstract   PDF

53

E. W. Castner Jr. and M. Maroncelli, "Solvent Dynamics Derived from Optical Kerr Effect, Dielectric Dispersion, and Time-Resolved Stokes Shift Measurements: An Empirical Comparison," J. Mol. Liquids, 77, 1-36 (1998). Abstract   PDF

52

M. P. Heitz and M. Maroncelli, "Rotation of Aromatic Solutes in Supercritical CO2: Are Rotation Times Anomalously Slow in the Near Critical Regime?," J. Phys. Chem. A 101, 5852-5868 (1997). Abstract   PDF

51

M. L. Horng, J. Gardecki, and M. Maroncelli, "The Rotational Dynamics of Coumarin 153: Time-Dependent Friction, Non-Hydrodynamic Behavior, and Dielectric Friction," J. Phys. Chem. 101, 1030-1047 (1997). Abstract   PDF

50

M. Maroncelli, "Continuum Estimates of Rotational Dielectric Friction and Polar Solvation," submitted to J. Chem. Phys. 106, 1545-1555 (1997). Abstract   PDF

49

R. M. Stratt and M. Maroncelli, "Nonreactive Dynamics in Solution: The Emerging Molecular View of Solvation Dynamics and Vibrational Relaxation," J. Phys. Chem. 100, 12981-12996 (1996). Abstract   PDF

48

L. Reynolds, J. Gardecki, S. J. Frankland, M. L. Horng, M. Maroncelli, "Dipole Solvation in Non-Dipolar Solvents: Experimental Studies of Reorganization Energies and Solvation Dynamics," J. Phys. Chem. 100, 10337-10354 (1996). Abstract   PDF

47

M. L. Horng, J. Gardecki, A. Papazyan, and M. Maroncelli, "Sub-Picosecond Measurements of Polar Solvation Dynamics: Coumarin 153 Revisited," J. Phys. Chem. 99, 17311-17337 (1995). Abstract   PDF

46

P. V. Kumar and M. Maroncelli, "Polar Solvation Dynamics of Polyatomic Solutes: Simulation Studies in Acetonitrile and Methanol," J. Chem. Phys. 103, 3038- 3060 (1995). Abstract   PDF

45

J. Gardecki, M. L. Horng, A. Papazyan, and M. Maroncelli, "Ultrafast Measurements of the Dynamics of Solvation in Polar and Non-Dipolar Solvents," J. Mol. Liquids 65/66, 49-57 (1995). Abstract  PDF

44

C. F. Chapman, R. S. Fee, and M. Maroncelli, "Measurements of the Solute Dependence of Solvation Dynamics in 1-Propanol: The Role of Specific Hydrogen Bonding Interactions," J. Phys. Chem. 99, 4811-4819 (1995). Abstract  PDF 

43

A. Papazyan and M. Maroncelli, "Rotational Dielectric Friction and Dipole Solvation: Tests of Theory Based on Simulations of Simple Model Solutions", J. Chem. Phys. 102, 2888-2919 (1995). Abstract  PDF

42

R. Richert, F. Stickel, R. S. Fee, and M. Maroncelli, "Solvation Dynamics and the Dielectric Response in a Glass-Forming Solvent: From Picoseconds to Seconds," Chem. Phys. Lett. 229, 302-308 (1994).  PDF

41

R. Jimenez, G. R. Fleming, P. V. Kumar, and M. Maroncelli, "Femtosecond Solvation Dynamics of Water," Nature 369, 471-473 (1994).  PDF

40

S. J. Rosenthal, R. Jimenez, G. R. Fleming, P. V. Kumar, and M. Maroncelli, "Solvation Dynamics in Methanol: Experimental and Molecular Dynamics Simulation Studies," J. Mol. Liquids 60, 25-56 (1994).

39

R. S. Fee and M. Maroncelli, "Estimating the Time-Zero Spectrum in Time- Resolved Emission Measurements of Solvation Dynamics," Chem. Phys. 183, 235-247 (1994).  PDF 

38

M. Maroncelli, P. V. Kumar, A. Papazyan, M. L. Horng, S. J. Rosenthal, and G. R. Fleming, "Studies of the Inertial Component of Polar Solvation Dynamics," in Ultrafast Reaction Dynamics and Solvent Effects, Y. Gauduel and P. J. Rossky eds. (American Institute of Physics, 1994), 310-333.  PDF

37

M. Maroncelli, "The Dynamics of Polar Solvation," J. Mol. Liquids 57, 1- 37 (1993). PDF

36

A. Papazyan and M. Maroncelli, "On the Validity of the "Inverted Snowball" Picture of Solvation Dynamics," J. Chem. Phys. 98, 6431-6436 (1993).  PDF

35

R. S. Moog, D. L. Bankert, and M. Maroncelli, "Rotational Diffusion of Coumarin 102 in Trifluoroethanol: The Case for Solvent Attachment," J. Phys. Chem. 97, 1496-1501 (1993).  PDF 

34

M. Maroncelli, V. P. Kumar, and A. Papazyan, "A Simple Interpretation of Polar Solvation Dynamics," J. Phys. Chem. 97, 13-17 (1993).  PDF

33

C. F. Chapman, T. J. Marrone, R. S. Moog, and M. Maroncelli, "Excited-State Proton Transfer and Hydrogen-Bonding Dynamics in 7-Azaindole: Time-Resolved Fluorescence and Computer Simulation," in Ultrafast Phenomena VIII J. L. Martin, A. Migus, G. A. Mourou, and A. H. Zewail eds. (Springer-Verlag, Heidelberg, 1993), 624-625.

32

H. X. Zhou, B. Bagchi, A. Papazyan, and M. Maroncelli, "Solvation Dynamics in a Brownian Dipole Lattice: A Comparison Between Theory and Computer Simulation," J. Chem. Phys. 97, 9311-9320 (1992).  PDF

31

C. F. Chapman and M. Maroncelli, "The Excited-State Tautomerization of 7- Azaindole in Water," J. Phys. Chem. 96, 8430-8441 (1992).  PDF

30

A. Papazyan and M. Maroncelli, "Simulations of Solvation in a Brownian Dipole Lattice," J. Chem. Phys. 95, 9219-9241 (1991).  PDF

29

R. S. Moog and M. Maroncelli, "7-Azaindole in Alcohols: Solvation Dynamics and Proton Transfer," J. Phys. Chem. 95, 10359-10369 (1991).  PDF

28

C. F. Chapman and M. Maroncelli, "Fluorescence Studies of Solvation and Solvation Dynamics in Ionic Solutions," J. Phys. Chem. 95, 9095-9114 (1991).  PDF

27

27. R. S. Fee, J. A. Milsom, and M. Maroncelli, "Inhomogeneous Decay Kinetics and Apparent Solvent Relaxation at Low Temperatures," J. Phys. Chem. 95, 5170-5181 (1991).  PDF

26

M. Maroncelli, "Computer Simulations of Solvation Dynamics in Acetonitrile," J. Chem. Phys. 94, 2084-2103 (1991).  PDF

25

M. Maroncelli, R. S. Fee, C. F. Chapman, and G. R.Fleming, "Dynamic Stokes Shift in Coumarin: Is It Only Relaxation?," J. Phys. Chem. 95, 1012-1014 (1991).  PDF

24

R. S. Fee, C. F. Chapman, and M. Maroncelli, "Solvation Dynamics in N-Methyl Amides," J. Phys. Chem. 94, 4929-4935 (1990).  PDF

23

M. Maroncelli, J. MacInnis, and G. R. Fleming, "Polar Solvent Dynamics and Electron-Transfer Reactions," Science 243, 1674-1681 (1989).  PDF

22

G. R. Fleming and M. Maroncelli, "The Dynamics of Polar Solvation," in Ultrafast Phenomena VI (Springer-Verlag, Heidelberg, 1988), p. 532-536.

21

M. Maroncelli and G. R. Fleming, "Computer Simulations of the Dynamics of Aqueous Solvation," J. Chem. Phys. 89, 5044-5069 (1988).  PDF

20

E. W. Castner, Jr., G. R. Fleming, B. Bagchi, and M. Maroncelli, "Then Dynamics of Polar Solvation: Inhomogeneous Dielectric Continuum Models," J. Chem. Phys. 89, 3519-3534 (1988).  PDF

19

D. Huang, M. Frenklach, and M. Maroncelli, "Energetics of Acetylene-Addition Mechanism of Diamond Growth," J. Phys. Chem. 92, 6379-6381 (1988).  PDF

18

M. Maroncelli and G. R. Fleming, "Comparison of Time-Resolved Fluorescence Stokes Shift Measurements to a Molecular Theory of Solvation Dynamics," J. Chem. Phys. 89, 875-881 (1988).  PDF

17

M. Maroncelli, E. W. Castner, Jr., B. Bagchi, and G. R. Fleming, "Dipolar Solvation Dynamics," Faraday Discuss. Chem. Soc. 85, 199-210 (1988).

16

E. W. Castner, Jr., B. Bagchi, M. Maroncelli, S. P. Webb, A. J. Ruggiero, and G. R. Fleming, "The Dynamics of Polar Solvation," Ber. Bunsenges, Phys. Chem. 92, 363-372 (1988).

15

M. Maroncelli and G. R. Fleming, "Picosecond Solvation Dynamics of Coumarin 153: The Importance of Molecular Aspects of Solvation," J. Chem. Phys. 86, 6221-6239 (1987); 92, 3251 (1990).  PDF  erratum

14

E. W. Castner, Jr., M. Maroncelli, and G. R. Fleming, "Subpicosecond Resolution Studies of Solvation Dynamics in Polar Aprotic and Alcohol Solvents," J. Chem. Phys. 86, 1090-1097 (1987).  PDF

13

R. G. Snyder, M. Maroncelli, H. L. Strauss, and V. M. Hallmark, "Temperature and Phase Behavior of Infrared Intensities: The Polymethylene Chain," J. Phys. Chem. 90, 5623-5630 (1986).  PDF

12

M. Maroncelli, E. W. Castner, Jr., S. P. Webb, and G. R. Fleming, "Solvation Dynamics in Polar Liquids: Experiment and Simulation," in Ultrafast Phenomena V, A. E. Seigman and G. R. Fleming eds., (SpringerVerlag, Heidelberg, 1986) p. 303-307.

11

M. Maroncelli, H. L. Strauss, and R. G. Snyder, "Structure of the n-Alkane Binary Solid n-C18H40/n-C21H44 by Infrared Spectroscopy and Calorimetry," J. Phys. Chem. 89, 5260-5267 (1985).  PDF

10

G. A. Pubanz, M. Maroncelli, and J. W. Nibler, "Free Jet Spectroscopy by Coherent Raman Methods," Proc. 1st Int. Laser Conf., Dallas, Texas (1985).

9

G. A. Pubanz, M. Maroncelli, and J. W. Nibler, "CARS Spectra of Van der Waals Complexes: The Structure of the CO2 Dimer," Chem. Phys. Lett. 120, 313- 317 (1985).  

8

M. Maroncelli, H. L. Strauss, and R. G. Snyder, "On the CD2 Probe Infrared Method for Determining Polyethylene Chain Conformation," J. Phys. Chem. 89, 4390-4395 (1985).  PDF

7

M. Maroncelli, G. A. Hopkins, J. W. Nibler, and T. R. Dyke, "Coherent Raman and Infrared Spectroscopy of HCN Complexes in Free Jet Expansions and in Equilibrium Samples," J. Chem. Phys. 83, 2129-2146 (1985).  PDF

6

G. A. Hopkins, M. Maroncelli, J. W. Nibler, and T. R. Dyke, "Coherent Raman Spectroscopy of HCN Complexes," Chem. Phys. Lett. 114, 97-102 (1985).

5

M. Maroncelli, H. L. Strauss, and R. G. Snyder, "The Distribution of Conformational Disorder in the High Temperature Phases of Crystalline n-Alkanes," J. Chem. Phys. 82, 2811-2824 (1985). PDF

4

G. Hopkins, M. Maroncelli, J. W. Nibler, H. Graener, and A. Laubereau, "Free Jet Spectroscopy by Coherent Raman Methods," Raman Spectrosc., Proc. 9th Int. Conf., M. Tasubi (ed), 345-348 (1984).

3

R. G. Snyder, M. Maroncelli, H. Strauss, C. A. Elliger, D. G. Cameron, H. L. Casals, and H. H. Mantsch, "Distribution of Gauche Bonds in Crystalline n-C21H44 in Phase II," J. Am. Chem. Soc. 105, 133-134 (1983).  PDF

2

M. Maroncelli, S. P. Qi, H. L. Strauss, and R. G. Snyder, "Nonplanar Conformers and the Phase Behavior of Solid n-Alkanes," J. Am. Chem. Soc. 104, 6237- 6247 (1982).  PDF

1

R. G. Snyder, M. Maroncelli, S. P. Qi, and H. L. Strauss, "Phase Transitions and Non-Planar Conformers in Crystalline n-Alkanes," Science 214, 188-190 (1981).  PDF

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