Pershin A - Search Results

1

Toward Large-Scale Restricted Active Space Calculations Inspired by the Schmidt Decomposition.

Barcza G, Werner MA, Zaránd G, Pershin A, Benedek Z, Legeza Ö, Szilvási T. Barcza G, et al. Among authors: pershin a. J Phys Chem A. 2022 Dec 29;126(51):9709-9718. doi: 10.1021/acs.jpca.2c05952. Epub 2022 Dec 15. J Phys Chem A. 2022. PMID: 36520596

2

Interlayer Bonding in Two-Dimensional Materials: The Special Case of SnP₃ and GeP₃.

Slassi A, Gali SM, Pershin A, Gali A, Cornil J, Beljonne D. Slassi A, et al. Among authors: pershin a. J Phys Chem Lett. 2020 Jun 4;11(11):4503-4510. doi: 10.1021/acs.jpclett.0c00780. Epub 2020 May 27. J Phys Chem Lett. 2020. PMID: 32419458

3

Ultraviolet Quantum Emitters in Hexagonal Boron Nitride from Carbon Clusters.

Li S, Pershin A, Thiering G, Udvarhelyi P, Gali A. Li S, et al. Among authors: pershin a. J Phys Chem Lett. 2022 Apr 14;13(14):3150-3157. doi: 10.1021/acs.jpclett.2c00665. Epub 2022 Apr 1. J Phys Chem Lett. 2022. PMID: 35362989 Free PMC article.

4

Benchmarking DFT Functionals for Excited-State Calculations of Donor-Acceptor TADF Emitters: Insights on the Key Parameters Determining Reverse Inter-System Crossing.

Hall D, Sancho-García JC, Pershin A, Beljonne D, Zysman-Colman E, Olivier Y. Hall D, et al. Among authors: pershin a. J Phys Chem A. 2023 Jun 1;127(21):4743-4757. doi: 10.1021/acs.jpca.2c08201. Epub 2023 May 17. J Phys Chem A. 2023. PMID: 37196185

5

Improving the Accuracy of the Charge Transfer Integrals Obtained by Coupled Cluster Theory, MBPT(2), and TDDFT.

Pershin A, Szalay PG. Pershin A, et al. J Chem Theory Comput. 2015 Dec 8;11(12):5705-11. doi: 10.1021/acs.jctc.5b00837. Epub 2015 Nov 6. J Chem Theory Comput. 2015. PMID: 26642987

6

Development of highly accurate approximate scheme for computing the charge transfer integral.

Pershin A, Szalay PG. Pershin A, et al. J Chem Phys. 2015 Aug 21;143(7):074109. doi: 10.1063/1.4928053. J Chem Phys. 2015. PMID: 26298117

7

The Role of Electrolytes in the Relaxation of Near-Surface Spin Defects in Diamond.

Freire-Moschovitis FA, Rizzato R, Pershin A, Schepp MR, Allert RD, Todenhagen LM, Brandt MS, Gali A, Bucher DB. Freire-Moschovitis FA, et al. Among authors: pershin a. ACS Nano. 2023 Jun 13;17(11):10474-10485. doi: 10.1021/acsnano.3c01298. Epub 2023 May 22. ACS Nano. 2023. PMID: 37212793

8

Controlled Surface Modification to Revive Shallow NV^- Centers.

Neethirajan JN, Hache T, Paone D, Pinto D, Denisenko A, Stöhr R, Udvarhelyi P, Pershin A, Gali A, Wrachtrup J, Kern K, Singha A. Neethirajan JN, et al. Among authors: pershin a. Nano Lett. 2023 Apr 12;23(7):2563-2569. doi: 10.1021/acs.nanolett.2c04733. Epub 2023 Mar 16. Nano Lett. 2023. PMID: 36927005 Free PMC article.

9

Modeling of Multiresonant Thermally Activated Delayed Fluorescence Emitters─Properly Accounting for Electron Correlation Is Key!

Hall D, Sancho-García JC, Pershin A, Ricci G, Beljonne D, Zysman-Colman E, Olivier Y. Hall D, et al. Among authors: pershin a. J Chem Theory Comput. 2022 Aug 9;18(8):4903-4918. doi: 10.1021/acs.jctc.2c00141. Epub 2022 Jul 5. J Chem Theory Comput. 2022. PMID: 35786892

10

Optimizing the fabrication process and interplay of device components of polymer solar cells using a field-based multiscale solar-cell algorithm.

Donets S, Pershin A, Baeurle SA. Donets S, et al. Among authors: pershin a. J Chem Phys. 2015 May 14;142(18):184902. doi: 10.1063/1.4919649. J Chem Phys. 2015. PMID: 25978909

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