Pericyclic reaction benchmarks: hierarchical computations targeting CCSDT (Q)/CBS and analysis of DFT performance
Hierarchical, convergent ab initio benchmark computations were performed followed by a
systematic analysis of DFT performance for five pericyclic reactions comprising Diels-Alder …
systematic analysis of DFT performance for five pericyclic reactions comprising Diels-Alder …
Exploring the TlH potential energy surface: A comparative analysis with group 13 systems and experiment
CL Tang, AG Heide, AD Heide… - Journal of …, 2024 - Wiley Online Library
Thallium chemistry is experiencing unprecedented importance. Therefore, it is valuable to
characterize some of the simplest thallium compounds. Stationary points along the singlet …
characterize some of the simplest thallium compounds. Stationary points along the singlet …
Exploring spectroscopic insights into molecular recognition of potential anti-Alzheimer's drugs within the hydrophobic pockets of β-cycloamylose
S Sharma, MK Banjare, N Singh, J Korábečný… - Journal of Molecular …, 2020 - Elsevier
Over the years, reports on quantitative analysis of complexation between anti-Alzheimer's
drugs and β-cycloamylose (β-CA) are lacking. Hence, a new kind of investigation on host …
drugs and β-cycloamylose (β-CA) are lacking. Hence, a new kind of investigation on host …
Dibridged, Monobridged, Vinylidene-Like, and Linear Structures for the Alkaline Earth Dihydrides Be2H2, Mg2H2, Ca2H2, Sr2H2, and Ba2H2. Proposals …
BS Narendrapurapu, MC Bowman, Y Xie… - Inorganic …, 2020 - ACS Publications
This research reports a search for peculiar monobridged structures of the E2H2 molecules
(E= Be, Mg, Ca, Sr, Ba). For Be2H2 and Mg2H2, the monobridged geometry is not an …
(E= Be, Mg, Ca, Sr, Ba). For Be2H2 and Mg2H2, the monobridged geometry is not an …