Kesharwani MK - Search Results

1

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. 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

2

Frequency and zero-point vibrational energy scale factors for double-hybrid density functionals (and other selected methods): can anharmonic force fields be avoided?

Kesharwani MK, Brauer B, Martin JM. Kesharwani MK, et al. J Phys Chem A. 2015 Mar 5;119(9):1701-14. doi: 10.1021/jp508422u. Epub 2014 Oct 21. J Phys Chem A. 2015. PMID: 25296165 Free article.

3

The S66x8 benchmark for noncovalent interactions revisited: explicitly correlated ab initio methods and density functional theory.

Brauer B, Kesharwani MK, Kozuch S, Martin JM. Brauer B, et al. Among authors: kesharwani mk. Phys Chem Chem Phys. 2016 Aug 3;18(31):20905-25. doi: 10.1039/c6cp00688d. Phys Chem Chem Phys. 2016. PMID: 26950084

4

Assessment of CCSD(T)-F12 Approximations and Basis Sets for Harmonic Vibrational Frequencies.

Martin JM, Kesharwani MK. Martin JM, et al. Among authors: kesharwani mk. J Chem Theory Comput. 2014 May 13;10(5):2085-90. doi: 10.1021/ct500174q. J Chem Theory Comput. 2014. PMID: 26580535

5

Some Observations on Counterpoise Corrections for Explicitly Correlated Calculations on Noncovalent Interactions.

Brauer B, Kesharwani MK, Martin JM. Brauer B, et al. Among authors: kesharwani mk. J Chem Theory Comput. 2014 Sep 9;10(9):3791-9. doi: 10.1021/ct500513b. Epub 2014 Jul 31. J Chem Theory Comput. 2014. PMID: 26588524

6

Benchmark ab Initio Conformational Energies for the Proteinogenic Amino Acids through Explicitly Correlated Methods. Assessment of Density Functional Methods.

Kesharwani MK, Karton A, Martin JM. Kesharwani MK, et al. J Chem Theory Comput. 2016 Jan 12;12(1):444-54. doi: 10.1021/acs.jctc.5b01066. Epub 2015 Dec 22. J Chem Theory Comput. 2016. PMID: 26653705

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: kesharwani mk. 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. Among authors: kesharwani mk. J Chem Phys. 2017 Oct 7;147(13):134106. doi: 10.1063/1.4998332. J Chem Phys. 2017. PMID: 28987100

9

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. J Chem Phys. 2018 Oct 21;149(15):154109. doi: 10.1063/1.5048665. J Chem Phys. 2018. PMID: 30342453

10

Comment on "Doubly hybrid density functional xDH-PBE0 from a parameter-free global hybrid model PBE0" [J. Chem. Phys. 136, 174103 (2012)].

Kesharwani MK, Kozuch S, Martin JM. Kesharwani MK, et al. J Chem Phys. 2015 Nov 14;143(18):187101; discussion 187102. doi: 10.1063/1.4934819. J Chem Phys. 2015. PMID: 26567688 No abstract available.

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