Santra G - Search Results

1

Performance of Electronic Structure Methods for the Description of Hückel-Möbius Interconversions in Extended π-Systems.

Woller T, Banerjee A, Sylvetsky N, Santra G, Deraet X, De Proft F, Martin JML, Alonso M. Woller T, et al. Among authors: santra g. J Phys Chem A. 2020 Mar 26;124(12):2380-2397. doi: 10.1021/acs.jpca.9b10880. Epub 2020 Mar 13. J Phys Chem A. 2020. PMID: 32093467 Free PMC article.

2

Minimally Empirical Double-Hybrid Functionals Trained against the GMTKN55 Database: revDSD-PBEP86-D4, revDOD-PBE-D4, and DOD-SCAN-D4.

Santra G, Sylvetsky N, Martin JML. Santra G, et al. J Phys Chem A. 2019 Jun 20;123(24):5129-5143. doi: 10.1021/acs.jpca.9b03157. Epub 2019 Jun 12. J Phys Chem A. 2019. PMID: 31136709 Free PMC article.

3

The Atomic Partial Charges Arboretum: Trying to See the Forest for the Trees.

Cho M, Sylvetsky N, Eshafi S, Santra G, Efremenko I, Martin JML. Cho M, et al. Among authors: santra g. Chemphyschem. 2020 Apr 20;21(8):688-696. doi: 10.1002/cphc.202000040. Epub 2020 Mar 23. Chemphyschem. 2020. PMID: 32052532 Free PMC article.

4

What Types of Chemical Problems Benefit from Density-Corrected DFT? A Probe Using an Extensive and Chemically Diverse Test Suite.

Santra G, Martin JML. Santra G, et al. J Chem Theory Comput. 2021 Mar 9;17(3):1368-1379. doi: 10.1021/acs.jctc.0c01055. Epub 2021 Feb 24. J Chem Theory Comput. 2021. PMID: 33625863 Free PMC article.

5

Exploring Avenues beyond Revised DSD Functionals: I. Range Separation, with xDSD as a Special Case.

Santra G, Cho M, Martin JML. Santra G, et al. J Phys Chem A. 2021 Jun 3;125(21):4614-4627. doi: 10.1021/acs.jpca.1c01294. Epub 2021 May 19. J Phys Chem A. 2021. PMID: 34009986 Free PMC article.

6

Exploring Avenues beyond Revised DSD Functionals: II. Random-Phase Approximation and Scaled MP3 Corrections.

Santra G, Semidalas E, Martin JML. Santra G, et al. J Phys Chem A. 2021 Jun 3;125(21):4628-4638. doi: 10.1021/acs.jpca.1c01295. Epub 2021 May 21. J Phys Chem A. 2021. PMID: 34019413 Free PMC article.

7

Surprisingly Good Performance of XYG3 Family Functionals Using a Scaled KS-MP3 Correlation.

Santra G, Semidalas E, Martin JML. Santra G, et al. J Phys Chem Lett. 2021 Sep 30;12(38):9368-9376. doi: 10.1021/acs.jpclett.1c02838. Epub 2021 Sep 22. J Phys Chem Lett. 2021. PMID: 34550706 Free article.

8

Pure and Hybrid SCAN, rSCAN, and r²SCAN: Which One Is Preferred in KS- and HF-DFT Calculations, and How Does D4 Dispersion Correction Affect This Ranking?

Santra G, Martin JML. Santra G, et al. Molecules. 2021 Dec 27;27(1):141. doi: 10.3390/molecules27010141. Molecules. 2021. PMID: 35011372 Free PMC article.

9

Do Double-Hybrid Functionals Benefit from Regularization in the PT2 Term? Observations from an Extensive Benchmark.

Santra G, Martin JML. Santra G, et al. J Phys Chem Lett. 2022 Apr 21;13(15):3499-3506. doi: 10.1021/acs.jpclett.2c00718. Epub 2022 Apr 13. J Phys Chem Lett. 2022. PMID: 35417181 Free PMC article.

10

Benefits of Range-Separated Hybrid and Double-Hybrid Functionals for a Large and Diverse Data Set of Reaction Energies and Barrier Heights.

Santra G, Calinsky R, Martin JML. Santra G, et al. J Phys Chem A. 2022 Aug 18;126(32):5492-5505. doi: 10.1021/acs.jpca.2c03922. Epub 2022 Aug 5. J Phys Chem A. 2022. PMID: 35930677 Free PMC article.

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