Sylvetsky N - 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: sylvetsky n. 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

The X40×10 Halogen Bonding Benchmark Revisited: Surprising Importance of (n-1)d Subvalence Correlation.

Kesharwani MK, Manna D, Sylvetsky N, Martin JML. Kesharwani MK, et al. Among authors: sylvetsky n. J Phys Chem A. 2018 Mar 1;122(8):2184-2197. doi: 10.1021/acs.jpca.7b10958. Epub 2018 Feb 15. J Phys Chem A. 2018. PMID: 29389130

3

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. Among authors: sylvetsky n. 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.

4

Performance of Localized Coupled Cluster Methods in a Moderately Strong Correlation Regime: Hückel-Möbius Interconversions in Expanded Porphyrins.

Sylvetsky N, Banerjee A, Alonso M, Martin JML. Sylvetsky N, et al. J Chem Theory Comput. 2020 Jun 9;16(6):3641-3653. doi: 10.1021/acs.jctc.0c00297. Epub 2020 May 11. J Chem Theory Comput. 2020. PMID: 32338891 Free PMC article.

5

W4-17: A diverse and high-confidence dataset of atomization energies for benchmarking high-level electronic structure methods.

Karton A, Sylvetsky N, Martin JML. Karton A, et al. Among authors: sylvetsky n. J Comput Chem. 2017 Sep 15;38(24):2063-2075. doi: 10.1002/jcc.24854. Epub 2017 Jul 4. J Comput Chem. 2017. PMID: 28675494

6

Toward a W4-F12 approach: Can explicitly correlated and orbital-based ab initio CCSD(T) limits be reconciled?

Sylvetsky N, Peterson KA, Karton A, Martin JM. Sylvetsky N, et al. J Chem Phys. 2016 Jun 7;144(21):214101. doi: 10.1063/1.4952410. J Chem Phys. 2016. PMID: 27276939 Free article.

7

Conventional and Explicitly Correlated ab Initio Benchmark Study on Water Clusters: Revision of the BEGDB and WATER27 Data Sets.

Manna D, Kesharwani MK, Sylvetsky N, Martin JML. Manna D, et al. Among authors: sylvetsky n. J Chem Theory Comput. 2017 Jul 11;13(7):3136-3152. doi: 10.1021/acs.jctc.6b01046. Epub 2017 Jun 6. J Chem Theory Comput. 2017. PMID: 28530805

8

The aug-cc-pVnZ-F12 basis set family: Correlation consistent basis sets for explicitly correlated benchmark calculations on anions and noncovalent complexes.

Sylvetsky N, Kesharwani MK, Martin JML. Sylvetsky N, et al. J Chem Phys. 2017 Oct 7;147(13):134106. doi: 10.1063/1.4998332. J Chem Phys. 2017. PMID: 28987100

9

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: sylvetsky n. Chemphyschem. 2020 Apr 20;21(8):688-696. doi: 10.1002/cphc.202000040. Epub 2020 Mar 23. Chemphyschem. 2020. PMID: 32052532 Free PMC article.

10

Do CCSD and approximate CCSD-F12 variants converge to the same basis set limits? The case of atomization energies.

Kesharwani MK, Sylvetsky N, Köhn A, Tew DP, Martin JML. Kesharwani MK, et al. Among authors: sylvetsky n. J Chem Phys. 2018 Oct 21;149(15):154109. doi: 10.1063/1.5048665. J Chem Phys. 2018. PMID: 30342453

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