Publications by authors named "Stuart Bogatko"

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Pressure induced speciation changes in the aqueous Al³⁺ system.
Stuart Bogatko, Paul Geerlings

Phys Chem Chem Phys· October 2014

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On the coupling of solvent characteristics to the electronic structure of solute molecules.
Stuart Bogatko, Emilie Cauët, Paul Geerlings, Frank De Proft

Phys Chem Chem Phys· February 2014

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Rydberg electron capture by neutral Al hydrolysis products.
Stuart Bogatko, Emilie Cauët, Paul Geerlings

Phys Chem Chem Phys· October 2013

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Electron-attachment-induced DNA damage: instantaneous strand breaks.
Emilie Cauët, Stuart Bogatko, Jacques Liévin, Frank De Proft, Paul Geerlings

J Phys Chem B· August 2013

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Improved DFT-based interpretation of ESI-MS of aqueous metal cations.
Stuart Bogatko, Emilie Cauët, Paul Geerlings

J Am Soc Mass Spectrom· June 2013

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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

Chemistry· February 2013

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Ion association in AlCl3 aqueous solutions from constrained first-principles molecular dynamics.
Emilie Cauët, Stuart A Bogatko, Eric J Bylaska, John H Weare

Inorg Chem· October 2012

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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

J Phys Chem Lett· September 2012

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Factors influencing Al(3+)-dimer speciation and stability from density functional theory calculations.
Stuart Bogatko, Paul Geerlings

Phys Chem Chem Phys· June 2012

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Density functional theory interpretation of the 1H photo-chemically induced dynamic nuclear polarization enhancements characterizing photoreduced polyazaaromatic Ru(II) coordination complexes.
Emilie Cauët, Stuart Bogatko, Epiphanie Mugeniwabagara, Luca Fusaro, Andrée Kirsch-De Mesmaeker

Inorg Chem· September 2010

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Cooperativity in Al3+ hydrolysis reactions from density functional theory calculations.
Stuart Bogatko, Jan Moens, Paul Geerlings

J Phys Chem A· July 2010

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Structure and dynamics of the hydration shells of the Zn(2+) 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

J Chem Phys· May 2010

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First principles simulation of the bonding, vibrational, and electronic properties of the hydration shells of the high-spin Fe(3+) ion in aqueous solutions.
Stuart A Bogatko, Eric J Bylaska, John H Weare

J Phys Chem A· February 2010

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