Szilagyi RK - Search Results

1

Does boron or nitrogen substitution affect hydrogen physisorption on open carbon surfaces?

Rowsey R, Taylor EE, Hinson RW, Compton D, Stadie NP, Szilagyi RK. Rowsey R, et al. Among authors: szilagyi rk. Phys Chem Chem Phys. 2022 Nov 30;24(46):28121-28126. doi: 10.1039/d2cp03975c. Phys Chem Chem Phys. 2022. PMID: 36412497

2

Influence of ligand flexibility on the electronic structure of oxidized Ni(III)-phenoxide complexes.

Kawai M, Yamaguchi T, Masaoka S, Tani F, Kohzuma T, Chiang L, Storr T, Mieda K, Ogura T, Szilagyi RK, Shimazaki Y. Kawai M, et al. Among authors: szilagyi rk. Inorg Chem. 2014 Oct 6;53(19):10195-202. doi: 10.1021/ic501181k. Epub 2014 Sep 25. Inorg Chem. 2014. PMID: 25254603

3

Electronic control of the "Bailar twist" in formally d0-d2 molybdenum tris(dithiolene) complexes: a sulfur K-edge X-ray absorption spectroscopy and density functional theory study.

Tenderholt AL, Szilagyi RK, Holm RH, Hodgson KO, Hedman B, Solomon EI. Tenderholt AL, et al. Among authors: szilagyi rk. Inorg Chem. 2008 Jul 21;47(14):6382-92. doi: 10.1021/ic800494h. Epub 2008 Jun 3. Inorg Chem. 2008. PMID: 18517189 Free PMC article.

4

Methane Adsorption on Heteroatom-Modified Maquettes of Porous Carbon Surfaces.

Rowsey R, Taylor EE, Irle S, Stadie NP, Szilagyi RK. Rowsey R, et al. Among authors: szilagyi rk. J Phys Chem A. 2021 Jul 22;125(28):6042-6058. doi: 10.1021/acs.jpca.0c11284. Epub 2021 Jul 7. J Phys Chem A. 2021. PMID: 34232640

5

Multiedge X-ray Absorption Spectroscopy Part II: XANES Analysis of Bridging and Terminal Chlorides in Hexachlorodipalladate(II) Complex.

Barton RL, Gardenghi DJ, Stolte WC, Szilagyi RK. Barton RL, et al. Among authors: szilagyi rk. J Phys Chem A. 2015 Jun 4;119(22):5579-86. doi: 10.1021/jp5086763. Epub 2015 May 20. J Phys Chem A. 2015. PMID: 25923832

6

Evaluating Density Functionals by Examining Molecular Structures, Chemical Bonding, and Relative Energies of Mononuclear Ru-Cl-H-PR₃ Isomers.

Poovathingal SJ, Minton TK, Szilagyi RK. Poovathingal SJ, et al. Among authors: szilagyi rk. J Phys Chem A. 2019 Jan 10;123(1):343-358. doi: 10.1021/acs.jpca.8b03216. Epub 2018 Dec 27. J Phys Chem A. 2019. PMID: 30540469

7

Multi-edge X-ray absorption spectroscopy. 1. X-ray absorption near-edge structure analysis of a biomimetic model of FeFe-hydrogenase.

Giles LJ, Grigoropoulos A, Szilagyi RK. Giles LJ, et al. Among authors: szilagyi rk. J Phys Chem A. 2012 Dec 20;116(50):12280-98. doi: 10.1021/jp303932k. Epub 2012 Dec 12. J Phys Chem A. 2012. PMID: 23145835

8

Protein environmental effects on iron-sulfur clusters: A set of rules for constructing computational models for inner and outer coordination spheres.

Harris TV, Szilagyi RK. Harris TV, et al. Among authors: szilagyi rk. J Comput Chem. 2016 Jul 5;37(18):1681-96. doi: 10.1002/jcc.24384. Epub 2016 Apr 26. J Comput Chem. 2016. PMID: 27117497

9

Peptide condensation and hydrolysis mechanisms from a proton-transfer network perspective.

Herriman T, Szilagyi RK. Herriman T, et al. Among authors: szilagyi rk. Org Biomol Chem. 2023 Jul 26;21(29):5953-5963. doi: 10.1039/d3ob00410d. Org Biomol Chem. 2023. PMID: 37199112

10

Structure of the oxidized active site of galactose oxidase from realistic in silico models.

Rokhsana D, Dooley DM, Szilagyi RK. Rokhsana D, et al. Among authors: szilagyi rk. J Am Chem Soc. 2006 Dec 13;128(49):15550-1. doi: 10.1021/ja062702f. J Am Chem Soc. 2006. PMID: 17147339

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