Golokesh Santra

Max Planck Society — Germany

Physics and Astronomy · Physical Sciences

15h-index1.2kcitations41works1.62yr avg
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Research Topics

Advanced Chemical Physics Studies(21), Advanced NMR Techniques and Applications(13), Machine Learning in Materials Science(9), Crystallography and molecular interactions(8), Molecular spectroscopy and chirality(8)

Publications41 total

Revisiting Boron Cluster Dihydrogen Bonding: Improved Reference Energies and Benchmark of Localized Coupled Cluster and <scp>DFT</scp> Methods
International Journal of Quantum Chemistry·2025Open Access
Revisiting Boron Cluster Dihydrogen Bonding: Improved Reference Energies and Benchmark of Localized Coupled Cluster and DFT Methods
2025Open Access
Modified Opposite-Spin-Scaled Double-Hybrid Functionals
The Journal of Physical Chemistry A·2025Open Access
Conformational Profile of Galactose‐α‐1,3‐Galactose (α‐Gal) and Structural Basis of Its Immunological Response
Chemistry - A European Journal·2025· 1 citedOpen Access
Revisiting Boron Cluster Dihydrogen Bonding: Improved Reference Energies and Benchmark of Localized Coupled Cluster and DFT Methods
2025
Modified Opposite-Spin-Scaled Double-Hybrid Functionals
arXiv (Cornell University)·2024Open Access
Correction to “Exploring Avenues beyond Revised DSD Functionals: I. Range Separation, with xDSD as a Special Case”
The Journal of Physical Chemistry A·2024· 2 citedOpen Access
Extensive reference set and refined computational protocol for calculations of <sup>57</sup>Fe Mössbauer parameters
Physical Chemistry Chemical Physics·2024· 10 citedOpen Access
Is valence CCSD(T) enough for the binding of water clusters? The isomers of (H$_2$O)$_6$ and (H$_2$O)$_{20}$ as a case study
arXiv (Cornell University)·2023· 3 citedOpen Access
A double-hybrid density functional based on good local physics with outstanding performance on the GMTKN55 database
The Journal of Chemical Physics·2023· 21 cited
Is explicitly correlated double-hybrid density functional theory advantageous for vibrational frequencies?
Canadian Journal of Chemistry·2023· 4 cited
A double-hybrid density functional based on good local physics with outstanding performance on the GMTKN55 database
arXiv (Cornell University)·2023Open Access
Performance of Localized-Orbital Coupled-Cluster Approaches for the Conformational Energies of Longer <i>n</i>-Alkane Chains
The Journal of Physical Chemistry A·2022· 15 citedOpen Access
Is explicitly correlated double hybrid DFT advantageous for vibrational frequencies?
arXiv (Cornell University)·2022Open Access
Performance of Localized-Orbital Coupled Cluster Approaches for the Conformational Energies of Longer n-alkane Chains
arXiv (Cornell University)·2022· 1 citedOpen Access
Benefits of Range-Separated Hybrid and Double-Hybrid Functionals for a Large and Diverse Data Set of Reaction Energies and Barrier Heights
The Journal of Physical Chemistry A·2022· 41 citedOpen Access
S66x8 Noncovalent Interactions Revisited: New Benchmark and Performance of Composite Localized Coupled-Cluster Methods
arXiv (Cornell University)·2022· 1 citedOpen Access
Do Double-Hybrid Functionals Benefit from Regularization in the PT2 Term? Observations from an Extensive Benchmark
The Journal of Physical Chemistry Letters·2022· 29 citedOpen Access
Do Double Hybrid Functionals Benefit from Regularization in the PT2 term? Observations from an Extensive Benchmark
2022Open Access
S66x8 noncovalent interactions revisited: new benchmark and performance of composite localized coupled-cluster methods
Physical Chemistry Chemical Physics·2022· 37 citedOpen Access
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Frequent Co-authors

Jan M. L. Martin(34), Emmanouil Semidalas(9), Nitai Sylvetsky(8), Nisha Mehta(7), Minsik Cho(3), Amir Karton(2), Axel D. Becke(2), Dimitrios A. Pantazis(2), Markus Bursch(2), Lukas Wittmann(2), Sarah Eshafi(1), Irena Efremenko(1), Rivka Calinsky(1), Tatiana Woller(1), Ambar Banerjee(1), Xavier Deraet(1), Frank De Proft(1), Mercedes Alonso(1), Frank Neese(1), Margarita Shepelenko(1)