Vogiatzis KD - Search Results

1

Multiscale Modeling of Vinyl-Addition Polynorbornenes: The Effect of Stereochemistry.

Shahidi N, Laub JA, Vogiatzis KD, Doxastakis M. Shahidi N, et al. Among authors: vogiatzis kd. Polymers (Basel). 2024 Aug 7;16(16):2243. doi: 10.3390/polym16162243. Polymers (Basel). 2024. PMID: 39204463 Free PMC article.

2

Theoretical Investigation of Actinide Ligation in Aqueous and Organic Phase for Nuclear Waste Treatment.

Laub JA, Vogiatzis KD. Laub JA, et al. Among authors: vogiatzis kd. J Phys Chem A. 2023 Jul 6;127(26):5523-5533. doi: 10.1021/acs.jpca.2c08828. Epub 2023 Jun 23. J Phys Chem A. 2023. PMID: 37352367

3

Transferable MP2-Based Machine Learning for Accurate Coupled-Cluster Energies.

Townsend J, Vogiatzis KD. Townsend J, et al. Among authors: vogiatzis kd. J Chem Theory Comput. 2020 Dec 8;16(12):7453-7461. doi: 10.1021/acs.jctc.0c00927. Epub 2020 Nov 2. J Chem Theory Comput. 2020. PMID: 33138363

4

Computational investigation of functionalized carbenes on dinitrogen activation.

Kirkland JK, Johnson SK, Vogiatzis KD. Kirkland JK, et al. Among authors: vogiatzis kd. J Comput Chem. 2023 Mar 15;44(7):832-842. doi: 10.1002/jcc.27046. Epub 2022 Dec 8. J Comput Chem. 2023. PMID: 36480003

5

Measuring the Magnetic Anisotropy of Metal-Metal Multiple Bonds: The Importance of Correcting for Ligand Effects.

Lastowski RJ, Vogiatzis KD, Girolami GS. Lastowski RJ, et al. Among authors: vogiatzis kd. Inorg Chem. 2024 Aug 26;63(34):15546-15556. doi: 10.1021/acs.inorgchem.4c02329. Epub 2024 Aug 14. Inorg Chem. 2024. PMID: 39141829

6

Electronic Structure of the [Cu₃(μ-O)₃]²⁺ Cluster in Mordenite Zeolite and Its Effects on the Methane to Methanol Oxidation.

Vogiatzis KD, Li G, Hensen EJM, Gagliardi L, Pidko EA. Vogiatzis KD, et al. J Phys Chem C Nanomater Interfaces. 2017 Oct 12;121(40):22295-22302. doi: 10.1021/acs.jpcc.7b08714. Epub 2017 Sep 8. J Phys Chem C Nanomater Interfaces. 2017. PMID: 29051794 Free PMC article.

7

Selective Catalytic Chemistry at Rhodium(II) Nodes in Bimetallic Metal-Organic Frameworks.

Shakya DM, Ejegbavwo OA, Rajeshkumar T, Senanayake SD, Brandt AJ, Farzandh S, Acharya N, Ebrahim AM, Frenkel AI, Rui N, Tate GL, Monnier JR, Vogiatzis KD, Shustova NB, Chen DA. Shakya DM, et al. Among authors: vogiatzis kd. Angew Chem Int Ed Engl. 2019 Nov 11;58(46):16533-16537. doi: 10.1002/anie.201908761. Epub 2019 Sep 17. Angew Chem Int Ed Engl. 2019. PMID: 31529667

8

Selecting Quantum-Chemical Methods for Lanthanide-Containing Molecules: A Balance between Accuracy and Efficiency.

McCarver GA, Hinde RJ, Vogiatzis KD. McCarver GA, et al. Among authors: vogiatzis kd. Inorg Chem. 2020 Aug 3;59(15):10492-10500. doi: 10.1021/acs.inorgchem.0c00808. Epub 2020 Jul 17. Inorg Chem. 2020. PMID: 32678585

9

Electronic Structure and Ligand Effects on the Activation and Cleavage of N₂ on a Molybdenum Center.

White MV, Claveau EE, Miliordos E, Vogiatzis KD. White MV, et al. Among authors: vogiatzis kd. J Phys Chem A. 2024 Mar 21;128(11):2038-2048. doi: 10.1021/acs.jpca.3c07801. Epub 2024 Mar 6. J Phys Chem A. 2024. PMID: 38447072

10

CO₂ Capture on Functionalized Calixarenes: A Computational Study.

Hymel JH, Townsend J, Vogiatzis KD. Hymel JH, et al. Among authors: vogiatzis kd. J Phys Chem A. 2019 Nov 21;123(46):10116-10122. doi: 10.1021/acs.jpca.9b08670. Epub 2019 Nov 12. J Phys Chem A. 2019. PMID: 31670513

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