Barnes Group Publications

Undergraduate and high school co-authors are underlined while † indicates corresponding author.

38. Kenneth Lucas, Amy Chen, Megan Schubmehl, Kristopher J. Kolonko, and George L. Barnes^† "Exploring the effects of methylation on the CID of protonated lysine: A combined experimental and computational approach" J. Am. Soc Mass Spectrom., 32, 2675 (2021).

37. Emilio Martinez-Nunez, George L. Barnes, David R. Glowacki, Sabine Kopec, Daniel Pelaez, Aurelio Rodriguez, Roberto Rodriguez-Fernandez, Robin J. Shannon, James J. P. Stewart, Pablo G. Tahoces, and Saulo A. Vazquez "AutoMeKin2021: An open-source program for automated reaction discovery", J. Comput. Chem., 42, 2036 (2021).

36. George L. Barnes, Jean H. Futrell, and Julia Laskin, "Editorial - William L. Hase memorial issue" Int. J. Mass Spectrom., 116489 (2020).

35. George L. Barnes^†, Amanda Shlaferman, and Monica Strain, " Fast Fragmentation During Surface-Induced Dissociation: An Examination of Peptide Size and Structure" Chem. Phys. Letters, 754, 137716 (2020)

34. Hans Lischka, John Tully, Haobin Wang, and George L. Barnes, "Memorial Viewpoint for William L. Hase" J. Phys. Chem A 124, 4183 (2020)

33. Kenneth Lucas and George L. Barnes^†, " Modeling the Effects of O-sulfonation on the CID of Serine " J. Am. Soc Mass Spectrom. 31, 1114 (2020)

32. Ana Martin Somer, Veronica Macaluso, George L. Barnes, Li Yang, Subha Pratihar, Kihyung Song, William L. Hase, and Riccardo Spezia, “Role of chemical dynamics simulations in mass spectrometry studies of collision-induced dissociation and collisions of biological ions with organic surfaces” J. Am. Soc Mass Spectrom. 31, 2,(2020).

31. Danielle Frederickson, Meghan McDonough, George L. Barnes^†, "A computational comparison of solftlanding in alpha-helical vs globular peptide" J. Phys. Chem B 122, 9549 (2018).

30. Aurelio Rodriguez, Roberto Rodriquez-Fernandez, Saulo A. Vazquez, George L. Barnes, James J. P. Stewart, and Emilio Martinez-Nunez, "tsscds2018: a code for automated discovery of chemical reaction mechanisms and solving the kinetics" J. Comput. Chem, 39, 1922, (2018).

29. George L. Barnes^† and Amanda Podczerwinski, "Simulating the effect of charge state on reactive landing of a cyclic tetrapeptide on chemically modified alkylthiolate self-assembled monolayer surfaces" J. Phys. Chem. C, 121, 14628, (2017). (Impact Factor: 4.536)

28. Subha Pratihar, Xinyou Ma, Zahra Homayoon, George L. Barnes, and William L. Hase,^† "Direct Chemical Dynamics Simulations" J. Am. Chem. Soc., 139, 3570, (2017). (Impact Factor: 13.858)

27. Zahra Homayoon, Subha Pratihar, Edward Dratz, Ross Snider, Riccardo Spezia, George L. Barnes, Veronica Macaluso, Ana Martin Somer, and William L. Hase,^† "Model Simulations of the Thermal Dissociation of the TIK(H⁺)₂ Tripeptide: Mechanisms and Kinetic Parameters" J. Phys. Chem. A, 120, 8211 (2016). (Impact Factor: 2.847)

26. Subha Pratihar, George L. Barnes, Julia Laskin, and William L. Hase,^† "Dynamics of Protonated Peptide Ion Collisions with Organic Surfaces. Consonance of Simulation and Experiment" J. Phys. Chem. Lett. 7, 3142 (2016). (Impact Factor: 9.353)
     Invited Perspective Article.

25. Subha Pratihar, George L. Barnes, and William L. Hase,^† "Chemical dynamics simulations of energy transfer, surface-induced dissociation, soft-landing, and reactive-landing in collisions of protonated peptide ions with organic surfaces," Chem. Soc. Rev., 45, 3595 (2016). (Impact Factor: 38.618)

24. Kulsum Shaikh, Jacob Blackwood, and George L. Barnes^†, "The Effect of Protonation Site and Conformation on Surface-Induced Dissociation in a Small, Lysine Containing Peptide," Chem. Phys. Lett., 637, 83 (2015). (Impact Factor: 1.860)

23. Sujitha Kolakkandy, Amit K. Paul, Subha Pratihar, Swapnil C. Kohale, George L. Barnes, Hai Wang, and William L. Hase,^† “Energy and Temperature Dependent Dissociation of the Na⁺(benzene)_1,2 clusters: Importance of Anharmonicity,” J. Chem. Phys., 142, 044306 (2015). (Impact Factor: 2.965)

22. Zackary Gregg, Waleed Ijaz, Stephen Jannetti, and George L. Barnes^† "The role of Proton Transfer in Surface-Induced Dissociation," J. Phys. Chem. C, 118, 22149 (2014). (Impact Factor: 4.536)

21. Upakarsamy Lourderaj, Rui Sun, Swapnil C. Kohale, George L. Barnes, Wibe A. de Jong, Theresa L. Windus, and William L. Hase,^† "The VENUS/NWChem software package: Tight coupling between chemical dynamics simulations and electron structure theory," Comput. Phys. Commun., 185, 1074 (2014). (Impact Factor: 3.936)

20. George L. Barnes and Michael E. Kellman,^† "Time Dependent Dynamics of a Coupled Quantum Oscillator System in a Small Thermal Environment," J. Chem. Phys., 139, 214108, (2013). (Impact Factor: 2.965)

19. Waleed Ijaz, Zackary Gregg, and George L. Barnes^† "Complex Formation During SID and its Effect on Proton Mobility," J. Phys. Chem Lett., 4, 3925, (2013). (Impact Factor: 9.353)

18. Andrew Geragotelis and George L. Barnes^† "Surface Deposition Resulting from Collisions between Diglycine and Chemically Modified Alkythiolate Self-Assembled Monolayer Surfaces" J. Phys. Chem. C 117, 13087, (2013). (Impact Factor: 4.536)

(G.L. Barnes Publications Prior to Siena)

17. George L. Barnes and Michael E. Kellman,^† "Visualizing the Zero Order Basis of the Spectroscopic Hamiltonian," J. Chem. Phys. 136, 024114, (2012). (Impact Factor: 2.965)

16. George L. Barnes and Michael E. Kellman,^† "Effective Hamiltonian for Femtosecond Vibrational Dynamics," J. Chem. Phys., 135, 144113, (2011). (Impact Factor: 2.965)

15. George L. Barnes, Kelsey Young, Li Yang and William L. Hase,^† "Chemical Reactivity of modified FSAM Surfaces with N-Protonated Diglycine," J. Chem. Phys., 134, 094106, (2011). (Impact Factor: 2.965)

14. George L. Barnes and Michael E. Kellman,^† "Detailed Analysis of Polyad-Breaking Spectroscopic Hamiltonians for Multiple Minima with Above Barrier Motion: Isomerization in HO₂", J. Chem. Phys., 134, 074108, (2011). (Impact Factor: 2.965)

13. George L. Barnes and Michael E. Kellman,^† "Communication: Effective Spectroscopic Hamiltonian for Multiple Minima with Above Barrier Motion: Isomerization in HO₂," J. Chem. Phys., 133, 101105, (2010). (Impact Factor: 2.965)

12. Srirangam V. Addepallil, Per Andersen,^† and George L. Barnes, "Efficient Resource Matching in Heterogeneous Grid Using Resource Vector," IJCSIT, 2, 1006.1177, (2010).

11. Yue Zhang, George L. Barnes, Tianying Yan, and William L. Hase,^† "A Model Chemical Dynamics Simulation of Heat Transfer from a Hot Gold Surface to an Alkylthiol Self-Assembled Monolayer," Phys. Chem. Chem. Phys., 12, 4435, (2010). (Impact Factor: 4.123)

10. George L. Barnes and William L. Hase,^† "Energy Transfer, Unfolding, and Fragmentation Dynamics in Collisions of N-Protonated Octaglycine with a H-SAM," J. Am. Chem. Soc., 131, 17185, (2009). (Impact Factor: 13.858)

9. George L. Barnes and William L. Hase,^† "Transition State Analysis: Bent out of shape," Nature Chemistry 1, 103, (2009).

8. George L. Barnes and William L. Hase,^† "NH₄⁺ + CH₄ gas phase collisions as a possible analogue to protonated peptide/surface induced dissociation," J. Phys. Chem. A 113, 7543, (2009). (Impact Factor: 2.847)
      Part of the Benny Gerber Festschrift

7. George L. Barnes and Edwin L. Sibert,^† "The effects of asymmetric motions on the tunneling splittings in formic acid dimer," J. Chem. Phys. 129, 164317 (2008). (Impact Factor: 2.965)

6. George L. Barnes and Edwin L. Sibert,^† "Elucidating energy disposal pathways following excitation of the symmetric OH stretching band in formic acid dimer," Chem. Phys. Lett. 460, 42, (2008). (Impact Factor: 1.860)

5. George L. Barnes and Edwin L. Sibert,^† "An equilibrium focused approach to calculating the Raman spectrum of the symmetric OH stretch in formic acid dimer," J. Mol. Spec. 249, 78, (2008). (Impact Factor: 1.482)

4. George L. Barnes, Shane M. Squires, and Edwin L. Sibert,^† "Symmetric double proton tunneling in formic acid dimer: A diabatic basis approach," J. Phys. Chem. B 112, 595 (2008). (Impact Factor: 3.177)
      Part of the James T. (Casey) Hynes Festschrift

3. Christopher G. Elles, M. Jocelyn Cox, George L. Barnes, and F. Fleming Crim,^† "Recombination and Reaction Dynamics Following Photodissociation of CH₃OCl in Solution," J. Phys. Chem. A 108, 10973 (2004). (Impact Factor: 2.847)

2. Elisabeth A. Wade, K.Thomas Lorenz, David W. Chandler, James W. Barr, George L. Barnes and Joeseph I. Cline,^† "Ion imaging studies of product rotational alignment in collisions of NO (X²Π_1/2, j=0.5) with Ar," Chemical Physics 301, 261 (2004). (Impact Factor: 1.767)

1. K. Thomas Lorenz, David W. Chandler, James W. Barr, Wenwu Chen, George L. Barnes and Joeseph I. Cline,^† "Direct measurement of the preferred sense of NO rotation after collision with argon," Science 293, 2063 (2001). (Impact Factor: 37.205)