Nitai Sylvetsky
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View article: Energetics of (H2O)20 isomers by means of F12 canonical and localized coupled cluster methods
Energetics of (H2O)20 isomers by means of F12 canonical and localized coupled cluster methods Open
We consider the performance of combined PNO-F12 approaches for the\ndissociation energy of water clusters as large as (H2O)20 by comparison to\ncanonical CCSD(T)/CBS reference values obtained through n-body decomposition of\npost-MP2 corre…
View article: Toward Simple, Predictive Understanding of Protein-Ligand Interactions: Electronic Structure Calculations on Torpedo Californica Acetylcholinesterase Join Forces with the Chemist’s Intuition
Toward Simple, Predictive Understanding of Protein-Ligand Interactions: Electronic Structure Calculations on Torpedo Californica Acetylcholinesterase Join Forces with the Chemist’s Intuition Open
Contemporary efforts for empirically-unbiased modeling of protein-ligand interactions entail a painful tradeoff – as reliable information on both noncovalent binding factors and the dynamic behavior of a protein-ligand complex is often bey…
View article: Performance of Localized Coupled Cluster Methods in a Moderately Strong Correlation Regime: Hückel–Möbius Interconversions in Expanded Porphyrins
Performance of Localized Coupled Cluster Methods in a Moderately Strong Correlation Regime: Hückel–Möbius Interconversions in Expanded Porphyrins Open
Localized orbital coupled cluster theory has recently emerged as a nonempirical alternative to DFT for large systems. Intuitively, one might expect such methods to perform less well for highly delocalized systems. In the present work, we a…
View article: 2019-nCoV vs. SARS-CoV: Which Truly Has a Higher ACE2 Affinity? A Quantum Chemical Perspective on Virus-Receptor Noncovalent Interactions
2019-nCoV vs. SARS-CoV: Which Truly Has a Higher ACE2 Affinity? A Quantum Chemical Perspective on Virus-Receptor Noncovalent Interactions Open
Noncovalent interaction energetics associated with ACE2 affinity differences are investigated using electronic structure methods; Our results were found to challenge previous predictions – claiming a higher affinity for 2019-nCoV compared …
View article: 2019-nCoV vs. SARS-CoV: Which Truly Has a Higher ACE2 Affinity? A Quantum Chemical Perspective on Virus-Receptor Noncovalent Interactions
2019-nCoV vs. SARS-CoV: Which Truly Has a Higher ACE2 Affinity? A Quantum Chemical Perspective on Virus-Receptor Noncovalent Interactions Open
Noncovalent interaction energetics associated with ACE2 affinity differences are investigated using electronic structure methods; Our results were found to challenge previous predictions – claiming a higher affinity for 2019-nCoV compared …
View article: Toward Simple, Predictive Understanding of Protein-Ligand Interactions: Electronic Structure Calculations Join Forces with the Chemist’s Intuition
Toward Simple, Predictive Understanding of Protein-Ligand Interactions: Electronic Structure Calculations Join Forces with the Chemist’s Intuition Open
Contemporary efforts for modeling protein-ligand interactions entail a painful tradeoff – as reliable information on both noncovalent binding factors and the dynamic behavior of a protein-ligand complex is often beyond practical limits. In…
View article: Toward Simple, Predictive Understanding of Protein-Ligand Interactions: Electronic Structure Calculations Join Forces with the Chemist’s Intuition
Toward Simple, Predictive Understanding of Protein-Ligand Interactions: Electronic Structure Calculations Join Forces with the Chemist’s Intuition Open
Contemporary efforts for modeling protein-ligand interactions entail a painful tradeoff – as reliable information on both noncovalent binding factors and the dynamic behavior of a protein-ligand complex is often beyond practical limits. In…
View article: Performance of Electronic Structure Methods for the Description of Hückel–Möbius Interconversions in Extended π-Systems
Performance of Electronic Structure Methods for the Description of Hückel–Möbius Interconversions in Extended π-Systems Open
Expanded porphyrins provide a versatile route to molecular switching devices due to their ability to shift between several π-conjugation topologies encoding distinct properties. DFT remains the workhorse for modeling such extended macrocyc…
View article: The Atomic Partial Charges Arboretum: Trying to See the Forest for the Trees
The Atomic Partial Charges Arboretum: Trying to See the Forest for the Trees Open
Atomic partial charges are among the most commonly used interpretive tools in quantum chemistry. Dozens of different ‘population analyses’ are in use, which are best seen as proxies (indirect gauges) rather than measurements of a ‘general …
View article: Energetics of Large Water Clusters [up to (H2O)20] by means of Explicitly Correlated, Localized Coupled Cluster Methods
Energetics of Large Water Clusters [up to (H2O)20] by means of Explicitly Correlated, Localized Coupled Cluster Methods Open
We consider the performance of combined PNO-F12 approaches for the dissociation energy of water clusters as large as (H2O)20 by comparison to canonical CCSD(T)/CBS reference values obtained through n-body decomposition of post-MP2 correcti…
View article: Performance of Electronic Structure Methods for the Description of Hückel-Möbius Interconversions in Extended π-Systems
Performance of Electronic Structure Methods for the Description of Hückel-Möbius Interconversions in Extended π-Systems Open
Expanded porphyrins provide a versatile route to molecular switching devices due to their ability to shift between several π-conjugation topologies encoding distinct properties. Taking into account its size and huge conformational flexibil…
View article: Performance of Electronic Structure Methods for the Description of Hückel-Möbius Interconversions in Extended π-Systems
Performance of Electronic Structure Methods for the Description of Hückel-Möbius Interconversions in Extended π-Systems Open
Expanded porphyrins provide a versatile route to molecular switching devices due to their ability to shift between several π-conjugation topologies encoding distinct properties. Taking into account its size and huge conformational flexibil…
View article: Minimally Empirical Double-Hybrid Functionals Trained against the GMTKN55 Database: revDSD-PBEP86-D4, revDOD-PBE-D4, and DOD-SCAN-D4
Minimally Empirical Double-Hybrid Functionals Trained against the GMTKN55 Database: revDSD-PBEP86-D4, revDOD-PBE-D4, and DOD-SCAN-D4 Open
We present a family of minimally empirical double-hybrid DFT functionals parametrized against the very large and diverse GMTKN55 benchmark. The very recently proposed ωB97M(2) empirical double hybrid (with 16 adjustable parameters) has the…
View article: Minimally Empirical Double Hybrid Functionals Trained Against the GMTKN55 Database: revDSD-PBEP86-D4, revDOD-PBE-D4, and DOD-SCAN-D4
Minimally Empirical Double Hybrid Functionals Trained Against the GMTKN55 Database: revDSD-PBEP86-D4, revDOD-PBE-D4, and DOD-SCAN-D4 Open
We present a family of minimally empirical double-hybrid DFT functionals parametrized against the very large and diverse GMTKN55 benchmark. The very recently proposed wB97M(2) empirical double hybrid (with 16 empirical parameters) has the …
View article: Minimally Empirical Double Hybrid Functionals Trained Against the GMTKN55 Database: revDSD-PBEP86-D4, revDOD-PBE-D4, and DOD-SCAN-D4
Minimally Empirical Double Hybrid Functionals Trained Against the GMTKN55 Database: revDSD-PBEP86-D4, revDOD-PBE-D4, and DOD-SCAN-D4 Open
We present a family of minimally empirical double-hybrid DFT functionals parametrized against the very large and diverse GMTKN55 benchmark. The very recently proposed wB97M(2) empirical double hybrid (with 16 empirical parameters) has the …
View article: Minimally Empirical Double Hybrid Functionals Trained Against the GMTKN55 Database: revDSD-PBEP86-D4, revDOD-PBE-D4, and DOD-SCAN-D4
Minimally Empirical Double Hybrid Functionals Trained Against the GMTKN55 Database: revDSD-PBEP86-D4, revDOD-PBE-D4, and DOD-SCAN-D4 Open
We present a family of minimally empirical double-hybrid DFT functionals parametrized against the very large and diverse GMTKN55 benchmark. The very recently proposed wB97M(2) empirical double hybrid (with 16 empirical parameters) has the …
View article: Minimally Empirical Double Hybrid Functionals Trained Against the GMTKN55 Database: revDSD-PBEP86-D4, revDOD-PBE-D4, and DOD-SCAN-D4
Minimally Empirical Double Hybrid Functionals Trained Against the GMTKN55 Database: revDSD-PBEP86-D4, revDOD-PBE-D4, and DOD-SCAN-D4 Open
We present a family of minimally empirical double-hybrid DFT functionals parametrized against the very large and diverse GMTKN55 benchmark. The very recently proposed wB97M(2) empirical double hybrid (with 16 empirical parameters) has the …
View article: Minimally Empirical Double Hybrid Functionals Trained Against the GMTKN55 Database: revDSD-PBEP86-D4, revDOD-PBE-D4, and DOD-SCAN-D4
Minimally Empirical Double Hybrid Functionals Trained Against the GMTKN55 Database: revDSD-PBEP86-D4, revDOD-PBE-D4, and DOD-SCAN-D4 Open
We present a family of minimally empirical double-hybrid DFT functionals parametrized against the very large and diverse GMTKN55 benchmark. The very recently proposed wB97M(2) empirical double hybrid (with 16 empirical parameters) has the …
View article: Probing the Basis Set Limit for Thermochemical Contributions of Inner-Shell Correlation: Balance of Core-Core and Core-Valence Contributions
Probing the Basis Set Limit for Thermochemical Contributions of Inner-Shell Correlation: Balance of Core-Core and Core-Valence Contributions Open
The inner-shell correlation contributions to the total atomization energies of the W4-17 computational thermochemistry benchmark have been determined at the CCSD(T) level near the basis set limit using several families of core correlation …
View article: Probing the Basis Set Limit for Thermochemical Contributions of Inner-Shell Correlation: Balance of Core-Core and Core-Valence Contributions
Probing the Basis Set Limit for Thermochemical Contributions of Inner-Shell Correlation: Balance of Core-Core and Core-Valence Contributions Open
The inner-shell correlation contributions to the total atomization energies of the W4-17 computational thermochemistry benchmark have been determined at the CCSD(T) level near the basis set limit using several families of core correlation …
View article: The X40×10 Halogen Bonding Benchmark Revisited: Surprising Importance of ( <i>n</i> –1)d Subvalence Correlation
The X40×10 Halogen Bonding Benchmark Revisited: Surprising Importance of ( <i>n</i> –1)d Subvalence Correlation Open
We have re-evaluated the X40×10 benchmark for halogen bonding using conventional and explicitly correlated coupled cluster methods. For the aromatic dimers at small separation, improved CCSD(T)-MP2 "high-level corrections" (HLCs) cause sub…
View article: The X40x10 Halogen Bonding Benchmark Revisited: Surprising Importance of (n-1)d Subvalence Correlation
The X40x10 Halogen Bonding Benchmark Revisited: Surprising Importance of (n-1)d Subvalence Correlation Open
We have re-evaluated the X40x10 benchmark for halogen bonding using conventional and explicitly correlated coupled cluster methods. For the aromatic dimers at small separation, improved CCSD(T)–MP2 “high-level corrections” (HLCs) cause sub…
View article: The X40x10 Halogen Bonding Benchmark Revisited: Surprising Importance of (n-1)d Subvalence Correlation
The X40x10 Halogen Bonding Benchmark Revisited: Surprising Importance of (n-1)d Subvalence Correlation Open
We have re-evaluated the X40x10 benchmark for halogen bonding using conventional and explicitly correlated coupled cluster methods. For the aromatic dimers at small separation, improved CCSD(T)–MP2 “high-level corrections” (HLCs) cause sub…
View article: Supporting information for CCSD(F12*) vs. CCSD-F12b vs. CCSD paper
Supporting information for CCSD(F12*) vs. CCSD-F12b vs. CCSD paper Open
Supporting information for manuscript, "Do CCSD and approximate CCSD-F12 variants converge to the same basis set limits? The case of atomization energies" by Manoj K. Kesharwani, Nitai Sylvetsky, Andreas Köhn, David P. Tew, and Jan M.L. Ma…
View article: Probing the basis set limit for thermochemical contributions of inner-shell correlation: balance of core-core and core-valence contributions<sup>*</sup>
Probing the basis set limit for thermochemical contributions of inner-shell correlation: balance of core-core and core-valence contributions<sup>*</sup> Open
The inner-shell correlation contributions to the total atomisation energies of the W4-17 computational thermochemistry benchmark have been determined at the CCSD(T) level near the basis set limit using several families of core correlation …
View article: Supporting information for CCSD(F12*) vs. CCSD-F12b vs. CCSD paper
Supporting information for CCSD(F12*) vs. CCSD-F12b vs. CCSD paper Open
Supporting information for manuscript, "Do CCSD and approximate CCSD-F12 variants converge to the same basis set limits? The case of atomization energies" by Manoj K. Kesharwani, Nitai Sylvetsky, Andreas Köhn, David P. Tew, and Jan M.L. Ma…
View article: The S66 noncovalent interactions benchmark reconsidered using explicitly correlated methods near the basis set limit
The S66 noncovalent interactions benchmark reconsidered using explicitly correlated methods near the basis set limit Open
The S66 benchmark for noncovalent interactions has been re-evaluated using explicitly correlated methods with basis sets near the one-particle basis set limit. It is found that post-MP2 “high-level corrections” are treated adequately well …
View article: The S66 noncovalent interactions benchmark reconsidered using explicitly correlated methods near the basis set limit
The S66 noncovalent interactions benchmark reconsidered using explicitly correlated methods near the basis set limit Open
[Final version of record available at http://dx.doi.org/10.1071/CH17588]The S66 benchmark for noncovalent interactions has been re-evaluated using explicitly correlated methods with basis sets near the one-particle basis set limit. It is f…
View article: The S66 noncovalent interactions benchmark reconsidered using explicitly correlated methods near the basis set limit
The S66 noncovalent interactions benchmark reconsidered using explicitly correlated methods near the basis set limit Open
The S66 benchmark for noncovalent interactions has been re-evaluated using explicitly correlated methods with basis sets near the one-particle basis set limit. It is found that post-MP2 “high-level corrections” are treated adequately well …
View article: The X40x10 Halogen Bonding Benchmark Revisited: Surprising Importance of (n-1)d Subvalence Correlation
The X40x10 Halogen Bonding Benchmark Revisited: Surprising Importance of (n-1)d Subvalence Correlation Open
We have re-evaluated the X40x10 benchmark for halogen bonding using conventional and explicitly correlated coupled cluster methods. For the aromatic dimers at small separation, improved CCSD(T)–MP2 “high-level corrections” (HLCs) cause sub…