Stuart Bogatko

Experience working in and managing a fast paced, globally distributed software engineering team. Exposure to diverse computational techniques acquired working in the clinical trial space, pharmaceuticals, chemistry, materials science, and physics. Searching for opportunities to continue growing as a problem solver, scientist and software engineer.

• Vrije Universiteit Brussel postdoctoral Fellowship (2012)
• Fellowship from the NSF-International Research Fellowship Program (2010)
• Fellowship from the Belgian American Educational Foundation (2009)

• NWChem: Past, present, and future., Edoardo Apra, Eric J Bylaska, Wibe A De Jong et al., The Journal of Chemical Physics, 2020, 152, 184102
• Implicit and explicit host effects on excitons in pentacene derivatives., Robert Charlton, Richard Fogarty, Stuart Bogatko, Tim Zuehlsdorff, Nick Hine, Martin Heeney, Andrew Horsfield, Peter Haynes, Journal of Chemical Physics, 2018, 148, 104108
• Molecular Design of a Room-Temperature Maser., Stuart A. Bogatko, Peter Haynes, Andrew Horsfield and Mark Oxborrow, Journal of Physical Chemistry C, 2016, 120, 15, 8251–8260
• On the coupling of solvent characteristics to the electronic structure of solute molecules., Stuart Bogatko, Emilie Cauët, Paul Geerlings, Frank De Proft, Physical Chemistry Chemical Physics, 2014, 16, 3807-3814
• Pressure induced changes to the speciation patterns of aqueous Al3+., Stuart Bogatko, Paul Geerlings, Physical Chemistry Chemical Physics, 2014, 16, 21383-21390
• Electron attachment-induced DNA Damage: Instantaneous Strand Breaks., Emilie Cauët, Stuart Bogatko, Jacques Liévin, Frank De Proft, Paul Geerlings, Journal of Physical Chemistry B, 2013, 117, 33, 9669–9676
• Improved DFT-based interpretation of ESI-MS of Aqueous Metal Cations, Stuart Bogatko, Emilie Cauët, Paul Geerlings, Journal of The American Society for Mass Spectrometry, 2013, 24, 6, 926-931
• Ion Solvation Structure and Dynamical Information via Deviations from the Solvent-Berg Diffusion Model, Stuart Bogatko, Chemical Physics Letters, 2013, 565, 148-150
• Li+ speciation and the use of 7Li/6Li isotope ratios for ancient climate monitoring., Stuart Bogatko, Philippe Claeys, Frank De Proft, Paul Geerlings, Chemical Geology, 2013, 357, 24, 1–7
• Rydberg electron capture by neutral Al hydrolysis products., Stuart Bogatko, Emilie Cauët, Paul Geerlings, Physical Chemistry Chemical Physics, 2013, 15, 15309-15311
• The Aqueous Ca2+ system, in Comparison with Zn2+, Fe3+, and Al3+, An Ab Initio Molecular Dynamics Study., Stuart Bogatko, Emilie Cauët, Eric Bylaska, Gregory Schenter, John Fulton, John Weare, Chemistry-A European Journal, 2013, 19, 3047-3060
• Factors Influencing Al3+-Dimer Speciation and Stability from Density Functional Theory Calculations., Stuart Bogatko, Paul Geerlings, Physical Chemistry Chemical Physics, 2012, 14, 8058-8066
• Ion Association in AlCl3 Aqueous Solutions from Constrained Ab Initio Molecular Dynamics., Emilie Cauët
• Stuart A. Bogatko
• Eric J. Bylaska, John H. Weare, Inorganic Chemistry, 2012, 51, 20, 10856–10869
• Near quantitative agreement of model free DFT- MD predictions with XAFS observations of the hydration structure of highly charged transition metal ions., John L. Fulton, Eric J. Bylaska, Stuart Bogatko, Mahalingam Balasubramanian, Emilie Cauët, Gregory K. Schenter, and John H. Weare, Journal of Physical Chemistry Letters, 2012, 3, 18, 2588-2593
• The influence of F- coordination on Al3+ Hydrolysis Reactions from Density Functional Theory Calculations., Stuart Bogatko, Emilie Cauët, Paul Geerlings, Journal of Physical Chemistry C, 2011, 115, 14, 6910–6921
• 1st principle dynamical simulation of hydrogen bond structure, dynamics and simple reactions in the hydration shells of highly charged metal ions., John Weare, Eric Bylaska, Stuart Bogatko, Emilie Cauët and John Fulton, Geochimica et Cosmochimica Acta, 2010, 74, 12, A1119-A1119
• Cooperativity in Al3+ Hydrolysis Reactions from Density Functional Theory Calculations., Stuart Bogatko, Jan Moens and Paul Geerlings, Journal of Physical Chemistry A, 2010, 114, 29, 7791–7799
• Density Functional Theory interpretation of the 1H photo-CIDNP enhancements characterizing photo-reduced polyazaaromatic Ru(II) coordination complexes., Emilie Cauët, Stuart Bogatko, Epiphanie Mugeniwabagara, Luca Fusaro, Andrée Kirsch - De Mesmaeker, Michel Luhmer and Nathalie Vaeck, Inorganic Chemistry, 2010, 49, 17, 7826-7831
• 1st principles simulation of the bonding, vibrational and electronic properties of the hydration shells of the high spin Fe3+ ion., Stuart Bogatko, Eric Bylaska and John H. Weare, Journal of Physical Chemistry A, 2010, 114, 5, 2189–2200
• Isotopic fractionation of Mg2+(aq), Ca2+(aq), and Fe2+(aq) with carbonate minerals., James Rustad, William Casey, Qing-Zhu Yin, Eric Bylaska, Andrew Felmy, Stuart Bogatko, Virgil Jackson and David Dixon, Geochimica et Cosmochimica Acta, 2010, 74, 22, 6301-6323
• Structure and Dynamics of the Hydration Shells of the Zn2+ Ion from ab initio Molecular Dynamics and Combined ab initio and Classical Molecular Dynamics Simulations., Emilie Cauët, Stuart Bogatko, John H. Weare, John L. Fulton, Gregory K. Schenter, and Eric Bylaska, Journal of Chemical Physics, 2010, 132, 194502
• XAFS spectroscopy and molecular dynamics: Aqueous ions and ion pairs under non-ideal conditions., John Fulton, SM Kathmann,, Gregory Schenter, Eric Bylaska, Stuart Bogatko, John Weare, Geochimica et Cosmochimica Acta, 2010, 74, 12, A311-A311
• GEOC 76-Structure and dynamics of the hydration shells of Al3+, Fe3+, Zn2+ and UO22+ ions from ab initio molecular dynamics and combined ab initio and classical molecular dynamics simulations., Eric Bylaska, Stuart Bogatko, Emilie Cauët, Patrick Nichols, John Weare, Wibe deJong, Abstracts of Papers of the American Chemical Society, 2009, 238
• First-principles simulation of solvation structure and deprotonation reactions in very nonideal solutions., Eric Bylaska, Marat Valiev, Stuart Bogatko, John Weare, Geochimica et Cosmochimica Acta, 2005, 69, 10, A505-A505
• First-principles simulation of solvation structure and deprotonation reactions in very nonideal solutions., Eric Bylaska, Marat Valiev, Stuart Bogatko, John Weare, Abstracts of Papers of the American Chemical Society, 2005, 229
• Large scale first principles simulations for problems in earth and planetary science (ion hydration) and biochemistry (phosphoryl transfer signaling reactions)., Eric Bylaska, Marat Valiev, Stuart Bogatko, John Weare, Abstracts of Papers of the American Chemical Society, 2005, 230
• New developments of fast computational methods for first principles geochemical and geophysical simulations., Marat Valiev Eric Bylaska K. Tsemekman, Stuart Bogatko John Weare, Geochimica et Cosmochimica Acta, 2005, 69, 10, A511-A