Bogatko S - Search Results

1

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, Becca JC, Bernholdt DE, Bhaskaran-Nair K, Bogatko S, Borowski P, Boschen J, Brabec J, Bruner A, Cauët E, Chen Y, Chuev GN, Cramer CJ, Daily J, Deegan MJO, Dunning TH Jr, Dupuis M, Dyall KG, Fann GI, Fischer SA, Fonari A, Früchtl H, Gagliardi L, Garza J, Gawande N, Ghosh S, Glaesemann K, Götz AW, Hammond J, Helms V, Hermes ED, Hirao K, Hirata S, Jacquelin M, Jensen L, Johnson BG, Jónsson H, Kendall RA, Klemm M, Kobayashi R, Konkov V, Krishnamoorthy S, Krishnan M, Lin Z, Lins RD, Littlefield RJ, Logsdail AJ, Lopata K, Ma W, Marenich AV, Martin Del Campo J, Mejia-Rodriguez D, Moore JE, Mullin JM, Nakajima T, Nascimento DR, Nichols JA, Nichols PJ, Nieplocha J, Otero-de-la-Roza A, Palmer B, Panyala A, Pirojsirikul T, Peng B, Peverati R, Pittner J, Pollack L, Richard RM, Sadayappan P, Schatz GC, Shelton WA, Silverstein DW, Smith DMA, Soares TA, Song D, Swart M, Taylor HL, Thomas GS, Tipparaju V, Truhlar DG, Tsemekhman K, Van Voorhis T, Vázquez-Mayagoitia Á, Verma P, Villa O, Vishnu A, Vogiatzis KD, Wang D, We… See abstract for full author list ➔ Aprà E, et al. Among authors: bogatko s. J Chem Phys. 2020 May 14;152(18):184102. doi: 10.1063/5.0004997. J Chem Phys. 2020. PMID: 32414274

2

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.

Cauët E, Bogatko S, Weare JH, Fulton JL, Schenter GK, Bylaska EJ. Cauët E, et al. Among authors: bogatko s. J Chem Phys. 2010 May 21;132(19):194502. doi: 10.1063/1.3421542. J Chem Phys. 2010. PMID: 20499974

3

First principles simulation of the bonding, vibrational, and electronic properties of the hydration shells of the high-spin Fe(3+) ion in aqueous solutions.

Bogatko SA, Bylaska EJ, Weare JH. Bogatko SA, et al. J Phys Chem A. 2010 Feb 11;114(5):2189-200. doi: 10.1021/jp904967n. J Phys Chem A. 2010. PMID: 20078102

4

Ion association in AlCl3 aqueous solutions from constrained first-principles molecular dynamics.

Cauët E, Bogatko SA, Bylaska EJ, Weare JH. Cauët E, et al. Among authors: bogatko sa. Inorg Chem. 2012 Oct 15;51(20):10856-69. doi: 10.1021/ic301346k. Epub 2012 Oct 4. Inorg Chem. 2012. PMID: 23035987

5

The aqueous Ca2+ system, in comparison with Zn2+, Fe3+, and Al3+: an ab initio molecular dynamics study.

Bogatko S, Cauët E, Bylaska E, Schenter G, Fulton J, Weare J. Bogatko S, et al. Chemistry. 2013 Feb 25;19(9):3047-60. doi: 10.1002/chem.201202821. Epub 2013 Jan 11. Chemistry. 2013. PMID: 23315704

6

Near-Quantitative Agreement of Model-Free DFT-MD Predictions with XAFS Observations of the Hydration Structure of Highly Charged Transition-Metal Ions.

Fulton JL, Bylaska EJ, Bogatko S, Balasubramanian M, Cauët E, Schenter GK, Weare JH. Fulton JL, et al. Among authors: bogatko s. J Phys Chem Lett. 2012 Sep 20;3(18):2588-93. doi: 10.1021/jz3008497. Epub 2012 Sep 4. J Phys Chem Lett. 2012. PMID: 26295879

7

Rydberg electron capture by neutral Al hydrolysis products.

Bogatko S, Cauët E, Geerlings P. Bogatko S, et al. Phys Chem Chem Phys. 2013 Oct 7;15(37):15309-11. doi: 10.1039/c3cp51935j. Phys Chem Chem Phys. 2013. PMID: 23835932

8

On the coupling of solvent characteristics to the electronic structure of solute molecules.

Bogatko S, Cauët E, Geerlings P, De Proft F. Bogatko S, et al. Phys Chem Chem Phys. 2014 Feb 28;16(8):3807-14. doi: 10.1039/c3cp54944e. Phys Chem Chem Phys. 2014. PMID: 24435016

9

Improved DFT-based interpretation of ESI-MS of aqueous metal cations.

Bogatko S, Cauët E, Geerlings P. Bogatko S, et al. J Am Soc Mass Spectrom. 2013 Jun;24(6):926-31. doi: 10.1007/s13361-013-0617-x. Epub 2013 Apr 18. J Am Soc Mass Spectrom. 2013. PMID: 23595261

10

Density functional theory interpretation of the 1H photo-chemically induced dynamic nuclear polarization enhancements characterizing photoreduced polyazaaromatic Ru(II) coordination complexes.

Cauët E, Bogatko S, Mugeniwabagara E, Fusaro L, Kirsch-De Mesmaeker A, Luhmer M, Vaeck N. Cauët E, et al. Among authors: bogatko s. Inorg Chem. 2010 Sep 6;49(17):7826-31. doi: 10.1021/ic100636j. Inorg Chem. 2010. PMID: 20690682

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