Kedziora G - Search Results

1

Observation of two discrete conductivity states in quinone-oligo(phenylene vinylene).

Tsoi S, Griva I, Trammell SA, Kedziora G, Schnur JM, Lebedev N. Tsoi S, et al. Among authors: kedziora g. Nanotechnology. 2010 Feb 26;21(8):85704. doi: 10.1088/0957-4484/21/8/085704. Epub 2010 Jan 25. Nanotechnology. 2010. PMID: 20097971

2

Structural reorganizations control intermolecular conductance and charge trapping in paraquat-tetraphenylborate inverse photochemical cell.

Lebedev N, Trammell SA, Dressick W, Kedziora GS, Griva I, Schnur JM. Lebedev N, et al. Photochem Photobiol. 2011 Sep-Oct;87(5):1024-30. doi: 10.1111/j.1751-1097.2011.00961.x. Epub 2011 Aug 16. Photochem Photobiol. 2011. PMID: 21699547

3

Efficiency and Mechanism of Catalytic Siloxane Exchange in Vitrimer Polymers: Modeling and Density Functional Theory Investigations.

Islam MS, Kedziora G, Lee J, Stafford A, Varshney V, Nepal D, Baldwin LA, Roy AK. Islam MS, et al. Among authors: kedziora g. J Phys Chem A. 2024 Jul 18;128(28):5627-5636. doi: 10.1021/acs.jpca.4c01394. Epub 2024 Jul 3. J Phys Chem A. 2024. PMID: 38957945

4

Accurate prediction by AlphaFold2 for ligand binding in a reductive dehalogenase and implications for PFAS (per- and polyfluoroalkyl substance) biodegradation.

Guo HB, Varaljay VA, Kedziora G, Taylor K, Farajollahi S, Lombardo N, Harper E, Hung C, Gross M, Perminov A, Dennis P, Kelley-Loughnane N, Berry R. Guo HB, et al. Among authors: kedziora g. Sci Rep. 2023 Mar 11;13(1):4082. doi: 10.1038/s41598-023-30310-x. Sci Rep. 2023. PMID: 36906658 Free PMC article.

5

AlphaFold2 models indicate that protein sequence determines both structure and dynamics.

Guo HB, Perminov A, Bekele S, Kedziora G, Farajollahi S, Varaljay V, Hinkle K, Molinero V, Meister K, Hung C, Dennis P, Kelley-Loughnane N, Berry R. Guo HB, et al. Among authors: kedziora g. Sci Rep. 2022 Jun 23;12(1):10696. doi: 10.1038/s41598-022-14382-9. Sci Rep. 2022. PMID: 35739160 Free PMC article.

6

Ab initio molecular dynamics modeling of single polyethylene chains: Scission kinetics and influence of radical under mechanical strain.

Kedziora GS, Moller J, Berry R, Nepal D. Kedziora GS, et al. J Chem Phys. 2021 Jul 14;155(2):024102. doi: 10.1063/5.0047371. J Chem Phys. 2021. PMID: 34266247

7

Transesterification in Vitrimer Polymers Using Bifunctional Catalysts: Modeled with Solution-Phase Experimental Rates and Theoretical Analysis of Efficiency and Mechanisms.

Bhusal S, Oh C, Kang Y, Varshney V, Ren Y, Nepal D, Roy A, Kedziora G. Bhusal S, et al. Among authors: kedziora g. J Phys Chem B. 2021 Mar 11;125(9):2411-2424. doi: 10.1021/acs.jpcb.0c10403. Epub 2021 Feb 26. J Phys Chem B. 2021. PMID: 33635079

8

The generality of the GUGA MRCI approach in COLUMBUS for treating complex quantum chemistry.

Lischka H, Shepard R, Müller T, Szalay PG, Pitzer RM, Aquino AJA, Araújo do Nascimento MM, Barbatti M, Belcher LT, Blaudeau JP, Borges I Jr, Brozell SR, Carter EA, Das A, Gidofalvi G, González L, Hase WL, Kedziora G, Kertesz M, Kossoski F, Machado FBC, Matsika S, do Monte SA, Nachtigallová D, Nieman R, Oppel M, Parish CA, Plasser F, Spada RFK, Stahlberg EA, Ventura E, Yarkony DR, Zhang Z. Lischka H, et al. Among authors: kedziora g. J Chem Phys. 2020 Apr 7;152(13):134110. doi: 10.1063/1.5144267. J Chem Phys. 2020. PMID: 32268762

9

Analytic non-adiabatic derivative coupling terms for spin-orbit MRCI wavefunctions. II. Derivative coupling terms and coupling angle for KHeA²Π_1/2⇔KHeB²Σ_1/2.

Belcher LT, Lewis CD 3rd, Kedziora GS, Weeks DE. Belcher LT, et al. Among authors: kedziora gs. J Chem Phys. 2019 Dec 21;151(23):234109. doi: 10.1063/1.5126801. J Chem Phys. 2019. PMID: 31864271

10

Analytic non-adiabatic derivative coupling terms for spin-orbit MRCI wavefunctions. I. Formalism.

Belcher LT, Kedziora GS, Weeks DE. Belcher LT, et al. Among authors: kedziora gs. J Chem Phys. 2019 Dec 21;151(23):234104. doi: 10.1063/1.5126800. J Chem Phys. 2019. PMID: 31864254

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