Publications by authors named "Nitai Sylvetsky"

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Performance of Localized Coupled Cluster Methods in a Moderately Strong Correlation Regime: Hückel-Möbius Interconversions in Expanded Porphyrins.
Nitai Sylvetsky, Ambar Banerjee, Mercedes Alonso, Jan M L Martin

J Chem Theory Comput· June 2020

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Toward Simple, Predictive Understanding of Protein-Ligand Interactions: Electronic Structure Calculations on Torpedo Californica Acetylcholinesterase Join Forces with the Chemist's Intuition.
Nitai Sylvetsky

Sci Rep· June 2020

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The Atomic Partial Charges Arboretum: Trying to See the Forest for the Trees.
Minsik Cho, Nitai Sylvetsky, Sarah Eshafi, Golokesh Santra, Irena Efremenko

Chemphyschem· April 2020

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Performance of Electronic Structure Methods for the Description of Hückel-Möbius Interconversions in Extended π-Systems.
Tatiana Woller, Ambar Banerjee, Nitai Sylvetsky, Golokesh Santra, Xavier Deraet

J Phys Chem A· March 2020

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Minimally Empirical Double-Hybrid Functionals Trained against the GMTKN55 Database: revDSD-PBEP86-D4, revDOD-PBE-D4, and DOD-SCAN-D4.
Golokesh Santra, Nitai Sylvetsky, Jan M L Martin

J Phys Chem A· June 2019

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Do CCSD and approximate CCSD-F12 variants converge to the same basis set limits? The case of atomization energies.
Manoj K Kesharwani, Nitai Sylvetsky, Andreas Köhn, David P Tew, Jan M L Martin

J Chem Phys· October 2018

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The X40×10 Halogen Bonding Benchmark Revisited: Surprising Importance of (n-1)d Subvalence Correlation.
Manoj K Kesharwani, Debashree Manna, Nitai Sylvetsky, Jan M L Martin

J Phys Chem A· March 2018

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The aug-cc-pVnZ-F12 basis set family: Correlation consistent basis sets for explicitly correlated benchmark calculations on anions and noncovalent complexes.
Nitai Sylvetsky, Manoj K Kesharwani, Jan M L Martin

J Chem Phys· October 2017

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W4-17: A diverse and high-confidence dataset of atomization energies for benchmarking high-level electronic structure methods.
Amir Karton, Nitai Sylvetsky, Jan M L Martin

J Comput Chem· September 2017

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Conventional and Explicitly Correlated ab Initio Benchmark Study on Water Clusters: Revision of the BEGDB and WATER27 Data Sets.
Debashree Manna, Manoj K Kesharwani, Nitai Sylvetsky, Jan M L Martin

J Chem Theory Comput· July 2017

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Toward a W4-F12 approach: Can explicitly correlated and orbital-based ab initio CCSD(T) limits be reconciled?
Nitai Sylvetsky, Kirk A Peterson, Amir Karton, Jan M L Martin

J Chem Phys· June 2016

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