773 citations · 2.3k across the 17 of their papers we have counts for
17 papers
W4: leveraging coupled cluster for accurate computational thermochemistry approaches
Emmanouil Semidalas, Amir Karton, Jan M. L. Martin
High-accuracy composite wavefunction methods like Weizmann-4 (W4) theory, high-accuracy extrapolated \textit{ab initio} thermochemistry (HEAT), and Feller-Peterson-Dixon (FPD) enab…
S66x8 Noncovalent Interactions Revisited: New Benchmark and Performance of Composite Localized Coupled-Cluster Methods
Golokesh Santra, Emmanouil Semidalas, Nisha Mehta +2
The S66x8 noncovalent interactions benchmark has been re-evaluated at the "sterling silver" level, using explicitly correlated MP2-F12 near the complete basis set limit, CCSD(F12*)…
Prototypical pi-pi dimers re-examined by means of high-level CCSDT(Q) composite ab inito methods
Amir Karton, Jan M. L. Martin
The benzene...ethene and parallel-displaced (PD) benzene...benzene dimers are the most fundamental systems involving p-p stacking interactions. Several high-level ab initio investi…
Enhancement in hydrogen storage capacities of light metal functionalized Boron Graphdiyne nanosheets
T. Hussain, B. Mortazavi, H. Bae +3
The recent experimental synthesis of the two-dimensional (2D)boron-graphdiyne (BGDY) nanosheet has motivated us to investigate its structural, electronic,and energy storage propert…
The S66 noncovalent interactions benchmark reconsidered using explicitly correlated methods near the basis set limit
Manoj K. Kesharwani, Amir Karton, Nitai Sylvetsky +1
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 pos…
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 +1
In the context of high-accuracy computational thermochemistry, the valence CCSD correlation component of molecular atomization energies present the most severe basis set convergenc…