​​​23. Golokesh Santra*, "Revisiting Boron Cluster Dihydrogen Bonding: Improved Reference Energies and Benchmark of Localized Coupled Cluster and DFT Methods" International Journal of Quantum Chemistry, 125, 21, e70120 (2025) [OPEN ACCESS. DOI:10.1002/qua.70120 ]

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22. Golokesh Santra and Dimitrios A. Pantazis, "Conformational Profile of Galactose-α-1,3-Galactose (α-Gal) And Structural Basis of Its Immunological Response" Chem. Eur. J. 31, e202500050 (2025) [OPEN ACCESS. DOI: 10.1002/chem.202500050]

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21. Golokesh Santra,* Markus Bursch, and Lukas Wittmann, "Modified Opposite-Spin-Scaled Double-Hybrid Functionals" Journal of Physical Chemistry A 129, 31, 7218-7228 (2025). [OPEN ACCESS. DOI: 10.1021/acs.jpca.5c01035 ]

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​20. Golokesh Santra, Frank Neese, and Dimitrios A. Pantazis, "Extensive Reference Set and Refined Computational Protocol for Calculations of 57Fe Mössbauer Parameters", Phys. Chem. Chem. Phys. 26, 23322-23334 (2024). [OPEN ACCESS. DOI: 10.1039/D4CP00431K ]

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19. Axel D Becke, Golokesh Santra, Jan ML Martin, "A double-hybrid density functional based on good local physics with outstanding performance on the GMTKN55 database." J. Chem. Phys. 158, 151103 (2023); DOI: 10.1063/5.0141238; ArXiv preprint: https://doi.org/10.48550/arXiv.2301.01187]

 

18. Nisha Mehta, Golokesh Santra, and Jan M.L. Martin, "Is explicitly correlated double hybrid DFT advantageous for vibrational frequencies?", Can. J. Chem, 101(9), 656-663 (2023) [DOI: 10.1139/cjc-2022-0277 ].

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17. Golokesh Santra* and Jan M.L. Martin*, "Performance of Localized-Orbital Coupled Cluster Approaches for the Conformational Energies of Longer n-alkane Chains",  J. Phys. Chem. A 126, 9375-9391 (2022). [Open Access. DOI: 10.1021/acs.jpca.2c06407; ArXiv preprint: https://doi.org/10.48550/arXiv.2209.03285]

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16. Golokesh Santra, Emmanouil Semidalas, Nisha Mehta, Amir Karton, and Jan M.L. Martin, "S66x8 Noncovalent Interactions Revisited: Composite Localized Coupled-Cluster Methods",  Phys. Chem. Chem. Phys. 24, 25555–25570 (2022). [Open Access. DOI: 10.1039/D2CP03938A;ArXiv preprint: https://doi.org/10.48550/arXiv.2208.01500]

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15. Golokesh Santra, Rivka Calinsky, and Jan M.L. Martin "Benefits of Range-separated Hybrid and Double-Hybrid Functionals for a Large and Diverse Dataset of Reaction Energies and Barrier Heights" J. Phys. Chem. A 126, 5492-5505 (2022). [Open Access. DOI: 10.1021/acs.jpca.2c03922; ArXiv preprint: https://doi.org/10.48550/arXiv.2206.02710]

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14. Golokesh Santra and Jan M.L. Martin "Do Double Hybrid Functionals Benefit from Regularization in the PT2 term? Observations from an Extensive Benchmark"  Journal of Physical Chemistry Letters 13, 3499–3506 (2022). [Open Access. DOI: 10.1021/acs.jpclett.2c00718; ChemRXiv preprint: https://doi.org/10.26434/chemrxiv-2022-1bcqc]

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13. Golokesh Santra* and Jan M.L. Martin "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?" Molecules 27, 141 (2022)

[DOI: 10.3390/molecules27010141]

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12. Golokesh Santra and Jan M.L. Martin "Does GLPT2 Offer Any Actual Benefit Over Conventional HF-MP2 In the Context of Double-Hybrid Density Functionals?" AIP Conference Proceedings  2611, 00015 in press (2022). [ICCMSE-2021 special issue; ArXiv preprint: https://arxiv.org/abs/2111.01880]

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11. Jan M.L. Martin, Golokesh Santra, and Emmanouil Semidalas "An Exchange-Based Diagnostic for Static Correlation" AIP Conference Proceedings  2611, 00014 in press (2022). [ICCMSE-2021 special issue ; ArXiv preprint: arXiv:2111.01879]

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10. Emmanouil Semidalas, Golokesh Santra, Nisha Mehta, and Jan M.L. Martin, "The S66 Noncovalent Interaction Benchmark Re-examined: Composite Localized Coupled Cluster Approaches" AIP Conference Proceedings 2611, 00016 in press (2022). [ICCMSE-2021 special issue; ArXiv preprint: https://arxiv.org/abs/2111.01882]

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​9. Golokesh Santra, Emmanouil Semidalas, and Jan M.L. Martin, "Surprisingly Good Performance of XYG3 Family Functionals Using Scaled KS-MP3 Correlation", Journal of Physical Chemistry Letters 12, 9368-9376 (2021). [Open Access. DOI: 10.1021/acs.jpclett.1c02838; ArXiv preprint: http://arxiv.org/abs/2108.12885]

 

8. Golokesh Santra, Emmanouil Semidalas, and Jan M.L. Martin, "Exploring Avenues Beyond Revised DSD Functionals: II. Random-Phase Approximation and scaled MP3 corrections", Journal of Physical Chemistry A 125, 4628-4638 (2021). [OPEN ACCESS. DOI: 10.1021/acs.jpca.1c01295; ArXiv preprint: http://arxiv.org/abs/2102.04943].

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7. Golokesh Santra, Minsik Cho, and Jan M.L. Martin, "Exploring Avenues Beyond Revised DSD Functionals: I. range separation, with xDSD as a special case", Journal of Physical Chemistry A 125, 4614-4627(2021). [OPEN ACCESS. DOI: 10.1021/acs.jpca.1c01294]
Erratum:  Journal of Physical Chemistry A 128, 5, 974–975 (2024). [OPEN ACCESS. DOI: 10.1021/acs.jpca.4c00309]

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6. Golokesh Santra and Jan M.L. Martin, "What types of chemical problems benefit from density-corrected DFT? A probe using an extensive and chemically diverse test suite ", Journal of Chemical Theory and Computation 17, 1368-1379 (2021) [OPEN ACCESS. DOI: 10.1021/acs.jctc.0c01055; preprints: http://doi.org/10.13140/RG.2.2.22592.97280; https://arxiv.org/abs/2010.01519].​

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5. Minsik Cho, Sarah Eshafi, Golokesh Santra, Nitai Sylvetsky, Irena Efremenko, and Jan M.L. Martin, " The Atomic Partial Charges Arboretum: Trying to See the Forest for the Trees", ChemPhysChem, 21, 688-696 (2020). [OPEN ACCESS. DOI: 10.1002/cphc.202000040; ResearchGate DOI: http://doi.org/10.13140/RG.2.2.15102.33605/1]

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4. Tatiana Woller, Ambar Banerjee, Nitai Sylvetsky, Golokesh Santra, Xavier Deraet, Frank De Proft, Jan M. L. Martin, and Mercedes Alonso, " Performance of Electronic Structure Methods for the Description of Hückel-Möbius Interconversions in Extended pi-Systems", Journal of Physical Chemistry A 124, 2380-2397 (2020) (Paul Geerlings festschrift). [OPEN ACCESS: 10.1021/acs.jpca.9b10880; ChemRXiv preprint: 10.26434/chemrxiv.10564115]

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3. Jan M. L. Martin and Golokesh Santra, " Empirical Double-Hybrid Density Functional Theory: A 'Third Way' In Between WFT and DFT" (Review Article) Israel Journal of Chemistry 60, 787-804 (2020). DOI: 10.1002/ijch.201900114 [OPEN ACCESS; Cover Image of Special Issue on Computational Materials Science in Israel; Preprint in ArXiv: https://arxiv.org/abs/1911.00857].​

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2. Golokesh Santra and Jan M. L. Martin, " Some Observations on the Performance of the Most Recent Exchange-Correlation Functionals for the Large and Chemically Diverse GMTKN55 Benchmark" AIP Conference Proceedings 2186, 030004 (2019) [ICCMSE-2019 Conference Proceedings; DOI: 10.1063/1.5137915; ArXiv: https://arxiv.org/abs/1905.06172].

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1. Golokesh Santra, Nitai Sylvetsky, and Jan M. L. Martin, " Minimally Empirical Double Hybrid Functionals Trained Against the GMTKN55 Database: revDSD-PBEP86-D4, revDOD-PBE-D4, and DOD-SCAN-D4", Journal of Physical Chemistry A. 123, 5129-5143 (2019) [Leo Radom festschrift. DOI: 10.1021/acs.jpca.9b03157; ChemRXiv preprint: 10.26434/chemrxiv.7903388.v4].