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Peer-Reviewed Publications

54. Carre-Burritt, A. E.; Van Hoomissen, D. J.; Vyas, S. “Role of pH in the Transformation of Perfluoroalkyl Carboxylic Acids by Activated Persulfate: Implications from the Determination of Absolute Electron-​Transfer Rates and Chemical Computations” Env. Sci. Technol. 2021, 55, 8928-8936. (Cover Article) (Role of pH in the Transformation of Perfluoroalkyl Carboxylic Acids by Activated Persulfate: Implications from the Determination of Absolute Electron-Transfer Rates and Chemical Computations | Environmental Science & Technology (acs.org))

53. Kim, Y.; Etz, B. D.; Fioroni, G. M.; Hays, C. K.; St. John, P.; Messerly, R.; Vyas, S.; Beekley, B. P.; Guo, F.; McEnally, C. S.; Pfefferle, L. D.; McCormick, R. L.; Kim, S. “Investigation of structural effects of aromatic compounds on sooting tendency with mechanistic insight into ethylphenol isomers” Proceedings of the Combustion Institute 202138, 1143-1151. 

52. Etz, B. D.; Fioroni, G. M.; Messerly, R. A.; Rahimi, M. J.; St. John, P. C.; Robichaud, D. J.; Christensen, E. D.; Beekley, B. P.; McEnally, C. S.; Pfefferle, L. D.; Xuan, Y.; Vyas, S.; Paton, R. S.; McCormick, R. L.; Kim, S. “Elucidating the chemical pathways responsible for the sooting tendency of 1 and 2-​phenylethanol” Proceedings of the Combustion Institute 202138, 1327-1334.

51. Tiwari, V.; Bingham, J. T.; Vyas, S.; Singh, A. “Intermolecular fluoroamination of allenes towards substituted vinyl fluorides” Org. Biomole. Chem. 2020, 18, 9044-9049.

50. Kwon, H.; Etz, B. D.; Montgomery, M. J.; Messerly, R.; Shabnam, S.; Vyas, S.; van Duin, A. C. T.; McEnally, C. S.; Pfefferle, L. D.; Kim, S.; Xuan, Y. “Reactive Molecular Dynamics Simulations and Quantum Chemistry Calculations To Investigate Soot-​Relevant Reaction Pathways for Hexylamine Isomers” J. Phys. Chem. A 2020, 124, 4290-4304. 

49. Prehn, F. C. Jr; Etz, B. D.; Price, D.; Trainor, A. Reese, C. J.; Vyas, S.; Boyes, S. G. Chain-​growth polycondensation via the substituent effect: Investigation in to the role of initiator and base on the synthesis of poly(N-​octyl benzamide) J. Poly. Sci. 2020, 58, 2407-2422.

48. Prehn, F. C. Jr; Etz, B. D.; Reese, C. J.; Vyas, S.; Boyes, S. G. Chain-​growth polycondensation via the substituent effect: Investigation of the monomer structure on synthesis of poly(N-​octyl-​benzamide) J. Poly. Sci. 2020, 58, 2389-2406.

47. Etz, B. D.; DuClos, J. M.; Vyas, S. “Investigating the Photochemistry of C7 and C8 Functionalized N(5)-Ethyl-flavinium Cation: A Computational Study” J. Phys. Chem. A 2020, 124, 4193-4201. (Investigating the Photochemistry of C7 and C8 Functionalized N(5)-Ethyl-flavinium Cation: A Computational Study | The Journal of Physical Chemistry A (acs.org))

46. Ta, A. T.; Jensen, M. P.; Vyas, S. “Dynamic and Solvation Behaviors of ALSEP Organic Ligands” J. Phys. Chem. B 2019, 123, 8550-8558. (Dynamic and Solvation Behaviors of ALSEP Organic Ligands | The Journal of Physical Chemistry B (acs.org))

45. Van Hoomissen, D. J.; Vyas, S. “Early Events in the Reduction of Perfluoroalkyl Substances” Environ. Sci. Technol. Lett. 2019, 6, 365-371. (ACS Editor’s Choice Award, Cover Article) (https://pubs.acs.org/doi/abs/10.1021/acs.estlett.9b00116)

44. Franjesevic, A. J.; Sillart, S. B.; Beck, J. M.; Vyas, S.; Callam, C. S.; Hadad, C. M. “Resurrection and Reactivation of Acetylcholinesterase and Butyrylcholinesterase” Chemistry – A Eur. J. 2019, 25, 5337-5371. (https://onlinelibrary.wiley.com/doi/10.1002/chem.201805075)

 

43. Van Hoomissen, D. J.; Vyas, S. “1,2-H Atom Shifts in Benzyloxyl Radicals” J. Phys. Chem. A 2019, 123, 492-504. (https://pubs.acs.org/doi/10.1021/acs.jpca.8b10286)

 

42. Ta, A. T.; Hegde, G. A.; Etz, B. D.; Baldwin, A. G.; Yang, Y.; Shafer, J. C.; Jensen, M. P.; Maupin, C. M.; Vyas, S. “Solvation Dynamics of HEHEHP Ligand at the Liquid–Liquid Interface” J. Phys. Chem. B 2018, 122, 5999-6006. (https://pubs.acs.org/doi/10.1021/acs.jpcb.8b03165)

 

41. Liu, J.; Van Hoomissem D. J.; Liu, T.; Maizel, A.; Huo, X.; Fernandez, S. R.; Ren, C.; Xiao, X.; Fang, Y.; Schaefer, C. E.; Higgins, C. P.; Vyas, S.; Strathmann, T. J. “Reductive Defluorination of Branched Per- and Polyfluoroalkyl Substances with Cobalt Complex Catalysts” Environ. Sci. Technol. Lett. 2018, 5, 289-294. (https://pubs.acs.org/doi/abs/10.1021/acs.estlett.8b00122)

 

39. Motz, A. R.; Herring, A. M.; Vyas, S.; Maupin, C. M. “Quantum Mechanical Study of the Reaction Mechanism for 2π-2π Cycloaddition of Fluorinated Methylene Groups” J. Org. Chem. 2017, 82, 6578-6585. (http://pubs.acs.org/doi/full/10.1021/acs.joc.7b00597)

 

38. Van Hoomissen, D. V.; Vyas, S. “Impact of Conjugation and Hyperconjugation on the Radical Stability of Allylic and Benzylic Systems: A Theoretical Study” J. Org. Chem. 2017, 82, 5731-5742. (http://pubs.acs.org/doi/abs/10.1021/acs.joc.7b00549)

 

 

37. Lin, F.; Cojocaru, B. E.; Williams, L. S.; Cadigan, C. A.; Tian, C.; Grecu, M. N.; Xin, H. L.; Vyas, S.; Parvulescu, V. I.; Richards, R. M. “Intermediate Selectivity in the Oxidation of Phenols using Plasmonic Au/ZnO Photocatalysts” Nanoscale 2017, 9, 9359-9364. (http://pubs.rsc.org/en/Content/ArticleLanding/2017/NR/C7NR03868B)

 

36. Huo, X.; Van Hoomissen, D. J.; Liu, J.; Vyas, S.; Strathmann, T. J. “Hydrogenation of Aqueous Nitrate and Nitrite with Ruthenium Catalysts” Appl. Catal. B 2017, 211, 188-198. (http://www.sciencedirect.com/science/article/pii/S0926337317303508)

 

35. Bharadwaj, V. S.; Vyas, S.; Villano, S. M.; Maupin, C. M.; Dean, A. M. “Unravelling the Impact of Hydrocarbon Structure on the Fumarate Addition Mechanism – A Gas-Phase ab inito Study” Phys. Chem. Chem. Phys. 2015, 17, 4054-4066. (http://pubs.rsc.org/en/content/articlehtml/2015/cp/c4cp04317k)

 

34. Slingsby, J.; Vyas, S.; Maupin, C. M. “A Charge Modified General Amber Force Field for Phospholipids: Improved Structural Properties in the Tensionless Ensemble” Molecular Simulations 2015, 41, 1449-1458. (http://www.tandfonline.com/doi/abs/10.1080/08927022.2014.985675?journalCode=gmos20#.Vt3mrvkrIh4)

 

33. Vyas, S.; Dreyer, C. B.; Slingsby, J.; Bicknase, D.; Porter, J. M.; Maupin, C. M. “Electronic Structure and Spectroscopic Analysis of 1-Ethyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide Ion Pair” J. Phys. Chem. A. 2014, 118, 6873-6882. (http://pubs.acs.org/doi/abs/10.1021/jp5035689)

                                                                     

Before Mines

32. Granum, D. M.; Vyas, S.; Sambasirao, S. V.; Maupin, C. M. “Computational Evaluations of Charge Coupling and Hydrogen Bonding in the Active Site of a Family 7 Cellobiohydrolase” J. Phys. Chem. B. 2014, 118, 434-448. (http://pubs.acs.org/doi/full/10.1021/jp408536s)

 

31. Porter, J. M.; Dreyer, C. B.; Bicknase, D.; Vyas, S.; Maupin, C. M.; Poshusta, J.; Martin J. “Optical Measurements of Impurities in Room Temperature Ionic Liquids” J. Quant. Spec. Rad. Trans. 2014, 133, 300-310. (http://www.sciencedirect.com/science/article/pii/S0022407313003488)

 

30. Yang, X.; Walpita, J.; Zhou, D.; Luk, H. L.; Vyas, S.; Khnayzer, R. S.; Tiwari, S. C.; Diri, K.; Hadad, C. M.; Castellano, F. N.; Krylov, A. I.; Glusac, K. D. “Towards Organic Photohydrides: Excited-state Behavior of 10-Methyl-9-phenyl-9, 10-dihydroacridine” J. Phys. Chem. B 2013, 117, 15290-15296. (http://pubs.acs.org/doi/abs/10.1021/jp401770e)

 

29. Luechapanichkul, R.; Chen, X.; Taha, H. A.; Vyas, S.; Hadad, C. M.; Pei, D. “Specificity Profiling of Protein Phosphatase VHR Reveals Two Different Substrate-Binding Modes” J. Biol. Chem. 2013, 288, 6498-6510. (http://www.jbc.org/content/288/9/6498)

 

28. Hermann, K.; Sardini, S.; Ruan, Y.; Yoder, R. J.; Chakraborty, M.; Vyas, S.; Hadad, C. M.; Badjić, J. D. “A Method for the Preparation of Derivatives of Heptiptycene: Toward Dual-Cavity Baskets” J. Org. Chem. 2013, 78, 2984-2991. (http://pubs.acs.org/doi/abs/10.1021/jo3027998)

 

27. Burdzinski, G.; Kubicki, J.; Sliwa, M.; Rehault, J.; Zhang, Y.; Vyas, S.; Luk, H. L.; Hadad, C. M.; Platz, M. S. “Mechanistic Aspects of Ketene Formation Deduced from Femtosecond Photolysis of Diazocyclohexadienone, o-Phenylene Thioxocarbonate and 2-Chlorophenol” J. Org. Chem. 2013, 78, 2026-2032. (http://pubs.acs.org/doi/abs/10.1021/jo302023a)

 

26. Fretz, S. J.; Hadad, C. M.; Hart, D. J.; Vyas, S.; Yang, D. “Birch Reductive Alkylation of Methyl m-(Hydroxymethyl)benzoate Derivatives and the Behavior of o- and p-(Hydroxymethyl)benzoates under Reductive Alkylation Conditions” J. Org. Chem. 2013, 78, 83-92. (http://pubs.acs.org/doi/abs/10.1021/jo301872n)

 

25. Muthukrishnan, S.; Shete, V.; Sanan, T. T.; Vyas, S.; Oottikal, S.; Porter, L. M.; Magliery, T. J.; Hadad, C. M.; “Mechanistic insights into the hydrolysis of organophosphorus compounds by paraoxonase-1: exploring the limits of substrate tolerance in a promiscuous enzyme” J. Phys. Org. Chem. 2012, 25, 1247-1260. (http://onlinelibrary.wiley.com/doi/10.1002/poc.3002/abstract)

 

24. Mirzakulova, E.; Khatmullin, R.; Walpita, K.; Corrigan, T.; Vargas-Barbosa, N. M.; Vyas, S.; Oottikkal, S.; Manzer, S. F.; Hadad, C. M.; Glusac, K. D. “Electrode-Assisted Catalytic Water Oxidation by N(5)-Ethyl-Flavinium Ion” Nature Chemistry 2012, 4, 794-801. (http://www.nature.com/nchem/journal/v4/n10/full/nchem.1439.html)

 

23. Zhou, D.; Khatmullin, R.; Walpita, J.; Miller, N. A.; Luk, H. L.; Vyas, S.; Hadad, C. M.; Glusac, K. D. “Mechanistic Study of the Photochemical Hydroxide Ion Release from 9-Hydroxy-10-methyl-9-phenyl-9,10-dihydroacridine” J. Am. Chem. Soc. 2012, 134, 11301-11303. (http://pubs.acs.org/doi/abs/10.1021/ja3031888)

 

22. Kubicki, J.; Luk, H. L.; Zhang, Y.; Vyas, S.; Hadad, C. M.; Platz, M. S. “Direct Observation of Sulfonyl Azide Excited State and Its Decay Processes by Ultrafast Time Resolved IR Spectroscopy” J. Am. Chem. Soc. 2012, 134, 7036-7044. (http://pubs.acs.org/doi/abs/10.1021/ja212085d)

 

21. Vyas, S.; Kubicki, J.; Luk, H. L.; Zhang, Y.; Gritsan, N. P.; Hadad, C. M.; Platz, M. S. “An Ultrafast Tine-Resolved IR and UV-vis Spectroscopic and Computational Study of the Photochemistry of Acyl Azides” J. Phys. Org. Chem. 2012, 25, 693-703. (http://onlinelibrary.wiley.com/doi/10.1002/poc.2903/abstract)

 

20. Parimal, K.; Vyas, S.; Hadad, C. M.; Flood, A. H. “Bond Elongation in the Anion Radical of Coordinated Tetrazine Ligands: A Crystallographic, Spectroscopic and Computational Study of a Reduced {Re(CO)3Cl} Complex” Inorganic Chimica Acta (Special volume dedicated to Wolfgang Kaim) 2011, 374, 620-626. (http://www.sciencedirect.com/science/article/pii/S002016931100435X)

 

19. Xue, J.; Vyas, S.; Du, Y.; Luk, H. L.; Chuang, Y. P.; Mok, P. C.; But, T. Y. S.; Phillips, D. L.; Wang, J.; Winter, A.H.; Hadad, C. M.; Platz, M. S. “Time-Resolved Resonance Raman and Density Functional Theory Investigation of Influence of 4-Acetamido and 4-N-methylacetamido Substitutions on the Photochemical Fate of Phenylnitrene” J. Phys. Chem. A 2011, 115, 7521-7530. (http://pubs.acs.org/doi/abs/10.1021/jp201821d)

 

18. Kubicki, J.; Zhang, Y.; Vyas, S.; Burdzinski, G.; Luk, H. L.; Wang, J.; Xue, J.; Peng, H.-L.; Pritchina, E.; Silwa, M.; Buntinx, G.; Gritsan, N.; Hadad, C. M.; Platz, M. S. “Photochemistry of Acyl Azides. An Ultrafast Time-Resolved UV–Vis and IR Spectroscopic and Computational Study” J. Am. Chem. Soc. 2011, 133, 9751-9761. (http://pubs.acs.org/doi/abs/10.1021/ja109098w)

 

17. Vyas, S.; Muthukrishnan, S.; Kubicki, J.; McCulla, R.; Burdzinski, G; Siwa, M.; Platz, M. S.; Hadad, C. M. “Ultrafast Spectroscopy and Computational Study of the Photochemistry of Diphenylphosphoryl Azide: The First Direct Observation of Phosphorylnitrene” J. Am. Chem. Soc. 2010, 132, 16796-16804. (http://pubs.acs.org/doi/abs/10.1021/ja909327z)

 

16. Sichula, V.; Kucheryavy, P.; Khatmullin, R.; Hu, Y.; Vyas, S.; Manzer, S. F.; Hadad, C. M.; Glusac, K. D. “Electronic Propoerties of N(5)-Ethyl Flavinium Ion” J. Phys. Chem. B 2010, 114, 12138-12147. (http://pubs.acs.org/doi/abs/10.1021/jp106288s)

 

15. Sichula, V.; Hu, Y.; Mirzakulova, E.; Manzer, S. F.; Vyas, S.; Hadad, C. M.; Glusac, K. D. “The Mechanism of N(5)-Ethyl-Flavinium Cation Formation Upon Electrochemical Oxidation of N(5)-Ethyl-4a-Hydroxyflavin Pseudobase” J. Phys. Chem. B 2010, 114, 9452-9461. (http://pubs.acs.org/doi/abs/10.1021/jp104443y)

 

14. Vyas, S.; Xia, S.; Zhang, J.; Hadad, C. M. “Butyrylcholinesterase and G116H, G116S, G117H, G117N, E197Q and G117H/E197Q Mutants: A Molecular Dynamics Study” Chem. Biol. Interact. 2010, 187, 241-245. (http://www.sciencedirect.com/science/article/pii/S0009279710002656)

 

13. Zhang, Y.; Vyas, S.; Hadad, C. M.; Platz, M. S. “An ab Initio Study of the Ground and Excited State Chemistry of Phenyldiazirine and Phenyldiazomethane” J. Phys. Chem. A 2010, 114, 5902-5912. (http://pubs.acs.org/doi/abs/10.1021/jp1012939)

 

12. Zhang, Y.; Burdzinski, G.; Kubicki, J.; Vyas, S.; Hadad, C. M.; Silva, M.; Buntinx, G.; Platz, M. S. “A Study of the S1 Excited State of para-Methoxy 3-Phenyl-3-methyl Diazirine by Ultrafast Time Resolved UV-vis and IR Spectroscopies and Theory” J. Am. Chem. Soc. 2009, 131, 13784-13790. (http://pubs.acs.org/doi/abs/10.1021/ja9046119)

 

11. Barakat, N. H.; Zheng, Z.; Gilley, C. B.; MacDonald, M.; Okolotowicz, K.; Vyas, S.; Beck, J. M.; Hadad, C. M.; Zhang, J. “Chemical Synthesis of Two Series of Nerve Agent Analogs and Their Stereoselective Interaction with Human Acetylcholinesterase and Human Butyrylcholinesterase” Chem. Res. Toxicol. 2009, 22, 1669-1679. (http://pubs.acs.org/doi/abs/10.1021/tx900096j)

 

10. Li, G.; Parimal, K.; Vyas, S.; Hadad, C. M.; Flood, A. H.; Glusac, K. D. “Pinpointing the Extent of Electronic Delocalization in the Re(I)-to-Tetrazine Charge-Separated Excited State Using Time-Resolved Infrared Spectroscopy” J. Am. Chem. Soc. 2009, 131, 11656-11657. (http://pubs.acs.org/doi/abs/10.1021/ja903901n)

 

9. Voskresenska, V.; Wilson, R. M.; Panov, M. D.; Tarnovsky, A. N.; Krause, J.; Vyas, S.; Winter, A. H.; Hadad, C. M. “Photoaffinity Labeling via Nitrenium Ion Chemistry: The Photochemistry of p-Aminophenylazides” J. Am. Chem. Soc. 2009, 131, 11535-11547. (http://pubs.acs.org/doi/abs/10.1021/ja902224m)

 

8. Vyas, S.; Onchoke, K. K.; Hadad, C. M.; Dutta, P. K. “Optical Spectroscopic Studies of Mononitrated Benzo[a]pyrenes” J. Phys. Chem. A 2009, 113, 12558-12565. (http://pubs.acs.org/doi/abs/10.1021/jp904234q)

 

7. Kucheryavy, P.; Li, G.; Vyas, S.; Hadad, C. M.; Glusac, K. D. “Electronic Properties of 4-Substituted Naphthalimides” J. Phys. Chem. A 2009, 113, 6453-6461. (http://pubs.acs.org/doi/abs/10.1021/jp901982r)

 

6. Kubicki, J.; Zhang, Y.; Wang, J.; Luk, H. L.; Peng, H.; Vyas, S.; Platz, M. S. “Direct Observation of Acyl Azide Excited States and Their Decay Processes by Ultrafast Time Resolved Infrared Spectroscopy” J. Am. Chem. Soc. 2009, 131, 4212-4213. (http://pubs.acs.org/doi/abs/10.1021/ja9002102)

 

5. Vyas, S.; Hadad C. M.; Modarelli, D. A. “A Computational Study of the Ground and Excited State Structure and Absorption Spectra of Free-Base N-Confused Porphyrins and Tetraphenylporphyrins” J. Phys. Chem. A 2008, 112, 6533-6549. (http://pubs.acs.org/doi/abs/10.1021/jp802094r)

 

4. Vyas, S.; Hadad, C. M. “Reactivation of Model Cholinesterases by Oximes and Intermediate Phosphyloximes: A Computational Study” Chem. Bio. Interact. 2008, 175, 187-191. (http://www.sciencedirect.com/science/article/pii/S0009279708002676)

 

3. Chisholm, M. H.; Hadad, C. M.; Heinze, K.; Hempel, K.; Singh, N.; Vyas, S. “[Bis(trispivalatodimolybdenum (II))-µ -bis(4′-carboxylato-2,2′:6′,2”-terpyridine) Ruthenium (II)] (2+) Tetrafluoroborate. Preparation, Electronic Structure and Physical Properties” J. Cluster Sci. 2008, 19, 209-218. (http://www.springerlink.com/content/v42j25117n920329)

 

2. Ali, Md. E.; Vyas, S.; Datta, S. N. “Ab Initio Quantum Chemical Investigation of Intramolecular Magnetic Interaction in Some Diradical Derivatives of Imino Nitroxide and Nitronyl Nitroxide” J. Phys. Chem. A 2005, 109, 6272-6278. (http://pubs.acs.org/doi/abs/10.1021/jp050282v)

 

1. Vyas, S.; Ali, Md. E.; Hossain, E.; Patwardhan, S.; Datta, S. N. “Theoretical Investigation of Intramolecular Magnetic Interaction through an Ethylenic Coupler” J. Phys. Chem. A Lett. 2005, 109, 4213-4215. (http://pubs.acs.org/doi/abs/10.1021/jp0510286)