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Stuart A. Bogatko, Ph.D. - Publications

Affiliations: 
2008 Chemistry University of California, San Diego, La Jolla, CA 
Area:
Computational and Theoretical chemistry
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18 high-probability publications. We are testing a new system for linking publications to authors. You can help! If you notice any inaccuracies, please sign in and mark papers as correct or incorrect matches. If you identify any major omissions or other inaccuracies in the publication list, please let us know.

Year Citation  Score
2020 Aprà E, Bylaska EJ, de Jong WA, Govind N, Kowalski K, Straatsma TP, Valiev M, van Dam HJJ, Alexeev Y, Anchell J, Anisimov V, Aquino FW, Atta-Fynn R, Autschbach J, Bauman NP, ... ... Bogatko S, et al. NWChem: Past, present, and future. The Journal of Chemical Physics. 152: 184102. PMID 32414274 DOI: 10.1063/5.0004997  0.697
2014 Bogatko S, Cauët E, Geerlings P, De Proft F. On the coupling of solvent characteristics to the electronic structure of solute molecules. Physical Chemistry Chemical Physics : Pccp. 16: 3807-14. PMID 24435016 DOI: 10.1039/C3Cp54944E  0.376
2013 Cauët E, Bogatko S, Liévin J, De Proft F, Geerlings P. Electron-attachment-induced DNA damage: instantaneous strand breaks. The Journal of Physical Chemistry. B. 117: 9669-76. PMID 23869464 DOI: 10.1021/Jp406320G  0.3
2013 Bogatko S, Cauët E, Geerlings P. Rydberg electron capture by neutral Al hydrolysis products. Physical Chemistry Chemical Physics : Pccp. 15: 15309-11. PMID 23835932 DOI: 10.1039/C3Cp51935J  0.322
2013 Bogatko S, Cauët E, Geerlings P. Improved DFT-based interpretation of ESI-MS of aqueous metal cations. Journal of the American Society For Mass Spectrometry. 24: 926-31. PMID 23595261 DOI: 10.1007/S13361-013-0617-X  0.349
2013 Bogatko S, Cauët E, Bylaska E, Schenter G, Fulton J, Weare J. The aqueous Ca2+ system, in comparison with Zn2+, Fe3+, and Al3+: an ab initio molecular dynamics study. Chemistry (Weinheim An Der Bergstrasse, Germany). 19: 3047-60. PMID 23315704 DOI: 10.1002/chem.201202821  0.77
2013 Bogatko SA. Ion solvation structure and dynamical information via deviations from the solvent-berg diffusion model Chemical Physics Letters. 565: 148-150. DOI: 10.1016/J.Cplett.2013.02.052  0.439
2013 Bogatko S, Cauët E, Bylaska E, Schenter G, Fulton J, Weare J. The aqueous Ca2+ system, in comparison with Zn2+, Fe3 +, and Al3 +: An ab initio molecular dynamics study Chemistry - a European Journal. 19: 3047-3060. DOI: 10.1002/Chem.201202821  0.771
2012 Fulton JL, Bylaska EJ, Bogatko S, Balasubramanian M, Cauët E, Schenter GK, Weare JH. Near-Quantitative Agreement of Model-Free DFT-MD Predictions with XAFS Observations of the Hydration Structure of Highly Charged Transition-Metal Ions. The Journal of Physical Chemistry Letters. 3: 2588-93. PMID 26295879 DOI: 10.1021/Jz3008497  0.759
2012 Cauët E, Bogatko SA, Bylaska EJ, Weare JH. Ion association in AlCl3 aqueous solutions from constrained first-principles molecular dynamics. Inorganic Chemistry. 51: 10856-69. PMID 23035987 DOI: 10.1021/Ic301346K  0.746
2012 Bogatko S, Geerlings P. Factors influencing Al(3+)-dimer speciation and stability from density functional theory calculations. Physical Chemistry Chemical Physics : Pccp. 14: 8058-66. PMID 22569929 DOI: 10.1039/C2Cp40885F  0.423
2012 Fulton JL, Bylaska EJ, Bogatko S, Balasubramanian M, Cauët E, Schenter GK, Weare JH. Near-quantitative agreement of model-free DFT-MD predictions with XAFS observations of the hydration structure of highly charged transition-metal ions Journal of Physical Chemistry Letters. 3: 2588-2593. DOI: 10.1021/jz3008497  0.735
2011 Bogatko S, Cauët E, Geerlings P. Influence of F− Coordination on Al3+ Hydrolysis Reactions from Density Functional Theory Calculations The Journal of Physical Chemistry C. 115: 6910-6921. DOI: 10.1021/Jp112076R  0.423
2010 Cauët E, Bogatko S, Mugeniwabagara E, Fusaro L, Kirsch-De Mesmaeker A, Luhmer M, Vaeck N. Density functional theory interpretation of the 1H photo-chemically induced dynamic nuclear polarization enhancements characterizing photoreduced polyazaaromatic Ru(II) coordination complexes. Inorganic Chemistry. 49: 7826-31. PMID 20690682 DOI: 10.1021/Ic100636J  0.371
2010 Bogatko S, Moens J, Geerlings P. Cooperativity in Al3+ hydrolysis reactions from density functional theory calculations. The Journal of Physical Chemistry. A. 114: 7791-9. PMID 20597555 DOI: 10.1021/Jp102787E  0.394
2010 Cauët E, Bogatko S, Weare JH, Fulton JL, Schenter GK, Bylaska EJ. 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. The Journal of Chemical Physics. 132: 194502. PMID 20499974 DOI: 10.1063/1.3421542  0.765
2010 Bogatko SA, Bylaska EJ, Weare JH. First principles simulation of the bonding, vibrational, and electronic properties of the hydration shells of the high-spin Fe(3+) ion in aqueous solutions. The Journal of Physical Chemistry. A. 114: 2189-200. PMID 20078102 DOI: 10.1021/Jp904967N  0.754
2010 Rustad JR, Casey WH, Yin QZ, Bylaska EJ, Felmy AR, Bogatko SA, Jackson VE, Dixon DA. Isotopic fractionation of Mg2+(aq), Ca2+(aq), and Fe2+(aq) with carbonate minerals Geochimica Et Cosmochimica Acta. 74: 6301-6323. DOI: 10.1016/J.Gca.2010.08.018  0.733
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