Publications
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40. Virtual Screening for Dipeptide Aggregation: Toward Predictive Tools for Peptide Self-Assembly
J. Phys. Chem. Lett. 2011 2 2380
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39. Main Group Multiple C-H/N-H Bond Activation of a Diamine and Isolation of a Molecular Dilithium Zincate Hydride: Experimental and DFT Evidence for Alkali Metal-Zinc Synergistic Effects.
J. Am. Chem. Soc. 2011 133 13706
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38. Exploiting the CH-π Interactions in Supramolecular Hydrogels of Aromatic Carbohydrate Amphiphiles
Chem. Sci. 2011 2 1349
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37. Predicting the UV-Vis Spectra of Oxazine Dyes
Beilstein J. Org. Chem. 2011 7 432
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36. Reductions of Challenging Organic Substrates by a Nickel Complex of a Noninnocent Crown Carbene Ligand
J. Am. Chem. Soc. 2010 132 15462
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35. Fmoc hydrogels from aromatic carbohydrate amphiphiles
J. Pharm. Pharmac. 2010 62 1331
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34. The Search for Protonated Dihydrogen Trioxide (HOOOH): Insights from Theory and Experiment
J. Phys. Chem. A 2010 114 8003
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33. Applications of QM/MM in Inorganic Chemistry.
Spectrosc. Prop. Inorg. Organomet. Compd. 2010 41 87
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32. Effect of Alkali on Methylene Blue (C.I. Basic Blue 9) and other Thiazine Dyes.
Dyes and Pigments 2010 88 149
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31. Structural Tracking of the Potassium-Mediated Magnesiation of Anisole.
Chem. Eur. J. 2009 15 10702
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30. Comment on “Solvent Effect on the Electronic Spectra of Azine Dyes under Alkaline Condition”
J. Phys. Chem. A 2009 113 9575
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29. Averaging Semiempirical NMR Chemical Shifts: Dynamic Effects on the Subpicosecond Time Scale.
J. Phys. Chem. A 2009 113 11723
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28. Ruthenium based catalysts for olefin hydrosilylation: dichloro(p-cymene)ruthenium and related complexes
Dalton Trans. 2009 5894
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27. Hydrotrioxides Rather than Cyclic Tetraoxides (Tetraoxolanes) as the Primary Reaction Intermediates in the Low Temperature Ozonation of Aldehydes. The Case of Benzaldehyde
J. Org. Chem. 2009 74 96
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26. The Electronic Structure of Iron Corroles: A Combined Experimental and Quantum Chemical Study.
Chem. Eur. J. 2008 14 10839
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25. An Efficient Methyltrioxorhenium(VII)-Catalyzed Transformation of Hydrotrioxides (ROOOH) into Dihydrogen Trioxide (HOOOH).
J. Am. Chem. Soc. 2008 130 14086
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24. Dihydrogen Trioxide Clusters, (HOOOH)n (n = 2-4), and the Hydrogen-bonded Complexes of HOOOH with Acetone and Dimethyl Ether: Implications for the Decomposition of HOOOH
J. Phys. Chem. A 2008 112 8129
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23. OMx-D: Semiempirical Methods with Orthogonalization and Dispersion Corrections. Implementation and Biochemical Application
Phys. Chem. Chem. Phys. 2008 10 2159
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22. Design of a New Warhead for the Natural Enediyne Dynemicin A. An Increase of Biological Activity.
J. Phys. Chem. B 2008 112 2661
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21. The Reductive Cleavage of Sulfones and Sulfonamides By a Neutral Organic Super-Electron Donor (s.e.d) Reagant.
J. Am. Chem. Soc. 2007 129 13368
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20. The Reactivity of Calicheamicin Gamma1I in the Minor Groove of DNA: The Decisive Role of the Environment
Chem. Eur. J. 2007 13 9256
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19. A QM/MM Study of the Bergman Reaction of Dynemicin A in the Minor Groove of DNA
J. Phys. Chem. B, 2007 111 8321
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18. Substrate Orientation in 4-oxalocrotonate Tautomerase and its Effect on QM/MM Energy Profiles.
J. Phys. Chem. B 2007 111 7665
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17. The Generation of Aryl Anions By Double Electron Transfer To Aryl Iodides From a Neutral Ground-state Organic Super-electron Donor.
Angew. Chem. Int. Ed. 2007 46 5178
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16. Mechanism of Olefin Hydrosilylation Catalyzed By [RuCl(NCCH3)5]+: a DFT Study.
J. Organomet. Chem. 2007 692 2282
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15. Latrunculin Analogues with Improved Biological Profiles By “diverted Total Synthesis”: Preparation, Evaluation and Computational Analysis.
Chem. Eur. J. 2007 13 135
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14. Understanding the Enzymatic Activity of 4-oxalocrotonate and its Mutant Analogs: a Computational Study.
J. Phys. Chem. B 2006 110 19685
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13. Mechanism of Olefin Hydrosilylation Catalyzed By RuCl2(CO)2(PPh3)2: a DFT Study.
Organometallics 2006 25 4504
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12. The Ozonation of Silanes and Germanes: An Experimental and Theoretical Investigation
J. Am. Chem. Soc. 2006 128 4090
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11. Docking, Triggering, and Biological Activity of Dynemicin a in DNA: a Computational Study.
J. Am. Chem. Soc. 2005 127 9469
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10. Elucidation of the Electronic Structure of Molecules with the Help of NMR Spin-spin Coupling Constants: the FH Molecule.
J. Phys. Chem. A 2005 109 2325
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9. Analysis of Long-range NMR Spin-spin Coupling in Polyenes and the π-mechanism.
Phys. Chem. Chem. Phys. 2005 7 452
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8. Hemiortho Esters and Hydrotrioxides As the Primary Products in the Low-temperature Ozonation of Cyclic Acetals: An Experimental and Theoretical Investigation.
J. Am. Chem. Soc. 2004 126 16093
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7. Analysis of the NMR Through-space Coupling Mechanism Between F-19 Atoms.
Chem. Phys. Lett. 2004 394 5
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6. Decomposition of Nuclear Magnetic Resonance Spin-spin Coupling Constants Into Active and Passive Orbital Contributions.
J. Chem. Phys. 2004 120 9952
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5. Investigation of the Nmr Spin-spin Coupling Constants Across the Hydrogen Bonds in Ubiquitin: the Nature of the Hydrogen Bond As Reflected By the Coupling Mechanism.
J. Am. Chem. Soc. 2004 126 5093
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4. Analysis of the NMR Spin−Spin Coupling Mechanism Across a H−Bond: Nature of the H-Bond in Proteins
J. Phys. Chem. B 2004 108 1115
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3. Molecular Modelling and Design of Radiolabelled Complexes for Melanoma Diagnosis.
Aust. J. Chem. 2004 57 87
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2. Mechanism of Formation of Hydrogen Trioxide (HOOOH) in the Ozonation of 1,2-Diphenylhydrazine and 1,2-Dimethylhydrazine: An Experimental and Theoretical Investigation
Low-temperature (−78 °C) ozonation of 1,2-diphenylhydrazine in various oxygen bases as solvents (acetone-d6, methyl acetate, tert-butyl methyl ether) produced hydrogen trioxide (HOOOH), 1,2-diphenyldiazene, 1,2-diphenyldiazene-N-oxide, and hydrogen peroxide ...
J. Am. Chem. Soc. 2003 125 11553
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1. Evidence for the HOOO- Anion in the Ozonation of 1,3-Dioxolanes: Hemiortho Esters as the Primary Product
Low-temperature ozonation (−78 °C) of 2-methyl-1,3-dioxolane (1a) in acetone-d6, methyl acetate, and tert-butyl methyl ether produced both the corresponding acetal hydrotrioxide (3a, ROOOH) and the hemiortho ester (2a, ROH) in molar ratio 1:5. Both intermediates were fully characterized by 1H, 13C, and 17O NMR spectroscopy, and they both decomposed to the corresponding hydroxy ester at higher temperatures. The […]
J. Am. Chem. Soc. 2002 124 11260.
