Highly accurate CCSDT (Q)/CBS reaction barrier heights for a diverse set of transition structures: Basis set convergence and cost-effective approaches for estimating …
A Karton - The Journal of Physical Chemistry A, 2019 - ACS Publications
The ability to accurately calculate reaction barrier heights is of central importance to many
areas of chemistry. We report an extensive study examining the basis set convergence of …
areas of chemistry. We report an extensive study examining the basis set convergence of …
Chemical Aristocracy: He3 Dication and Analogous Noble-Gas-Exclusive Covalent Compounds
Herein, we predict the first set of covalently bonded triatomic molecular compounds
composed exclusively of noble gases. Using a combination of double-hybrid DFT, CCSD …
composed exclusively of noble gases. Using a combination of double-hybrid DFT, CCSD …
Prediction of donor–acceptor-type novel noble gas complexes in the triplet electronic state
Closed-shell noble gas (Ng) compounds in the singlet electronic state have been
extensively studied in the past two decades after the revolutionary discovery of 1HArF …
extensively studied in the past two decades after the revolutionary discovery of 1HArF …
Stability-order reversal in FSiY and FYSi (Y= N and P) molecules after the Insertion of a Noble Gas Atom
Recent theoretical prediction and experimental identification of fluorinated noble gas
cyanides and isocyanides motivate us to explore a unique novel series of neutral noble gas …
cyanides and isocyanides motivate us to explore a unique novel series of neutral noble gas …
Existence of noble gas-inserted phosphorus fluorides: FNgPF 2 and FNgPF 4 with Ng–P covalent bond (Ng= Ar, Kr, Xe and Rn)
The scarce literature on noble gas (Ng)–phosphorous chemical bonding and our recent
theoretical prediction of the FNgP molecule motivate us to explore a unique novel class of …
theoretical prediction of the FNgP molecule motivate us to explore a unique novel class of …
A new database and benchmark of the bond energies of noble‐gas‐containing molecules
CC Tsai, ZY Tsai, MY Tseng… - International Journal of …, 2020 - Wiley Online Library
We have developed a new database of structures and bond energies of 59 noble‐gas‐
containing molecules. The structures were calculated by CCSD (T)/aug‐cc‐pVTZ methods …
containing molecules. The structures were calculated by CCSD (T)/aug‐cc‐pVTZ methods …
Theoretical Prediction on the New Types of Noble Gas Containing Anions OBONgO− and OCNNgO− (Ng=He, Ar, Kr and Xe)
CC Tsai, YW Lu, WP Hu - Molecules, 2020 - mdpi.com
The fluorine-less noble gas containing anions OBONgO− and OCNNgO− have been studied
by correlated electronic structure calculation and density functional theory. The obtained …
by correlated electronic structure calculation and density functional theory. The obtained …
Anomaly in the stability of the hydroxides of icosagens (B and Al) and their noble gas (Xe and Rn) derivatives: a comparative study
Motivated by the discovery of neutral noble gas hydrides, herein, we have explored the
possibility of the existence of a novel class of neutral noble gas compounds, HNgBO …
possibility of the existence of a novel class of neutral noble gas compounds, HNgBO …
Long‐bonding and effects of carbon hybridization on the bonding of M Ng C compounds (M= Cu, Ag, Au)
KQ Xiong, AY Li - International Journal of Quantum Chemistry, 2022 - Wiley Online Library
Long bonding is a typical bonding feature in noble gas insertion compounds. It has been
shown that in the compounds FNgF and HNgX there exists 3c 4e long bonding. In this …
shown that in the compounds FNgF and HNgX there exists 3c 4e long bonding. In this …
Noble Gas in a Ring
WT Lin, YJ Shih, TJ Hsu, WP Hu - Molecules, 2021 - mdpi.com
We have designed a new type of molecule with a noble gas (Ng= Kr and Xe) atom in a six-
membered ring. Their structures and stability have been studied by density functional theory …
membered ring. Their structures and stability have been studied by density functional theory …