| 1 |
How Monoamine Oxidase A Decomposes Serotonin: An Empirical Valence Bond Simulation of the Reactive Step
Prah A, Purg M, Stare J, Vianello R, Mavri J
Journal of Physical Chemistry B, 124(38), 8259, 2020 |
| 2 |
Methyl Dynamics Flattens Barrier to Proton Transfer in Crystalline Tetraacetylethane
Kearley GJ, Stare J, Kutteh R, Daemen LL, Hartl MA, Eckert J
Journal of Physical Chemistry A, 116(9), 2283, 2012 |
| 3 |
Car-Parrinello Simulation of the Vibrational Spectrum of a Medium Strong Hydrogen Bond by Two-Dimensional Quantization of the Nuclear Motion: Application to 2-Hydroxy-5-nitrobenzamide
Brela M, Stare J, Pirc G, Sollner-Dolenc M, Boczar M, Wojcik MJ, Mavri J
Journal of Physical Chemistry B, 116(15), 4510, 2012 |
| 4 |
Virtually Nonexistent Correlation between the OH Stretching Frequency and the Instantaneous Geometry in the Short Hydrogen Bond of Sodium Hydrogen Bis(sulfate): Advanced Chemometrics Analysis
Pirc G, Mavri J, Novic M, Stare J
Journal of Physical Chemistry B, 116(24), 7221, 2012 |
| 5 |
A Partial Proton Transfer in Hydrogen Bond O-(HO)-O-center dot center dot center dot in Crystals of Anhydrous Potassium and Rubidium Complex Chloranilates
Biliskov N, Kojic-Prodic B, Mali G, Molcanov K, Stare J
Journal of Physical Chemistry A, 115(14), 3154, 2011 |
| 6 |
Hydrogen Bond Dynamics of Histamine Monocation in Aqueous Solution: Car-Parrinello Molecular Dynamics and Vibrational Spectroscopy Study
Stare J, Mavri J, Grdadolnik J, Zidar J, Maksic ZB, Vianello R
Journal of Physical Chemistry B, 115(19), 5999, 2011 |
| 7 |
Proton dynamics in the strong chelate hydrogen bond of crystalline picolinic acid N-oxide. A new computational approach and infrared, Raman and INS study
Stare J, Panek J, Eckert J, Grdadolnik J, Mavri J, Hadzi D
Journal of Physical Chemistry A, 112(7), 1576, 2008 |
| 8 |
Variable temperature neutron diffraction and X-ray charge density studies of tetraacetylethane
Piccoli PMB, Koetzle TF, Schultz AJ, Zhurova EA, Stare J, Pinkerton AA, Eckert J, Hadzi D
Journal of Physical Chemistry A, 112(29), 6667, 2008 |
| 9 |
From the isolated molecule to oligomers and the crystal: A static density functional theory and Car-Parrinello molecular dynamics study of geometry and potential function modifications of the short intramolecular hydrogen bond in picolinic acid N-oxide
Panek J, Stare J, Hadzi D
Journal of Physical Chemistry A, 108(36), 7417, 2004 |
| 10 |
Density functional calculation of the 2D potential surface and deuterium isotope effect on C-13 chemical shifts in picolinic acid N-oxide. Comparison with experiment
Stare J, Jezierska A, Ambrozic G, Kosir IJ, Kidric J, Koll A, Mavri J, Hadzi D
Journal of the American Chemical Society, 126(13), 4437, 2004 |
