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7 results in Authors: Nitai Sylvetsky

Theoretical and Computational Chemistry

Working Paper

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

Tatiana Woller, Ambar Banerjee, Nitai Sylvetsky, Xavier Deraet, Frank De Proft, Gershom Martin, Mercedes Alonso

Version 1 posted 28 November 2019

529

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Theoretical and Computational Chemistry

Working Paper

The S66 noncovalent interactions benchmark reconsidered using explicitly correlated methods near the basis set limit

Manoj Kumar Kesharwani, Amir Karton, Nitai Sylvetsky, Jan M. L. Martin

Version 2 posted 11 December 2017

687

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Theoretical and Computational Chemistry

Working Paper

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

Golokesh Santra, Nitai Sylvetsky, Gershom Martin

Version 4 posted 22 May 2019

1,258

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Citations

Theoretical and Computational Chemistry

Working Paper

The X40x10 Halogen Bonding Benchmark Revisited: Surprising Importance of (n-1)d Subvalence Correlation

Manoj Kumar Kesharwani, Nitai Sylvetsky, Debashree Manna, Jan M.L. Martin

Version 2 posted 31 January 2018

817

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Theoretical and Computational Chemistry

Working Paper

2019-nCoV vs. SARS-CoV: Which Truly Has a Higher ACE2 Affinity? A Quantum Chemical Perspective on Virus-Receptor Noncovalent Interactions

Nitai Sylvetsky

Version 1 posted 03 April 2020

665

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Theoretical and Computational Chemistry

Working Paper

Toward Simple, Predictive Understanding of Protein-Ligand Interactions: Electronic Structure Calculations Join Forces with the Chemist’s Intuition

Nitai Sylvetsky

Version 1 posted 11 March 2020

437

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Theoretical and Computational Chemistry

Working Paper

Probing the Basis Set Limit for Thermochemical Contributions of Inner-Shell Correlation: Balance of Core-Core and Core-Valence Contributions

Nitai Sylvetsky, Gershom Martin

Version 1 posted 30 April 2018

496

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7 results in Nitai Sylvetsky in Authors: Nitai Sylvetsky

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

The S66 noncovalent interactions benchmark reconsidered using explicitly correlated methods near the basis set limit

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

The X40x10 Halogen Bonding Benchmark Revisited: Surprising Importance of (n-1)d Subvalence Correlation

2019-nCoV vs. SARS-CoV: Which Truly Has a Higher ACE2 Affinity? A Quantum Chemical Perspective on Virus-Receptor Noncovalent Interactions

Toward Simple, Predictive Understanding of Protein-Ligand Interactions: Electronic Structure Calculations Join Forces with the Chemist’s Intuition

Probing the Basis Set Limit for Thermochemical Contributions of Inner-Shell Correlation: Balance of Core-Core and Core-Valence Contributions

7 results in Authors: Nitai Sylvetsky