Accuracy of DLPNO-CCSD (T): Effect of basis set and system size
The DLPNO-CCSD (T) method is designed to study large molecular systems at significantly
reduced cost relative to its canonical counterpart. However, the error in this approach is also …
reduced cost relative to its canonical counterpart. However, the error in this approach is also …
[OSSO]-type iron (III) complexes for the low-pressure reaction of carbon dioxide with epoxides: catalytic activity, reaction kinetics, and computational study
The selective conversion of variously substituted epoxides into the corresponding cyclic
carbonates under mild reaction conditions was achieved with mononuclear Fe (III) …
carbonates under mild reaction conditions was achieved with mononuclear Fe (III) …
Attenuation of London dispersion in dichloromethane solutions
London dispersion constitutes one of the fundamental interaction forces between atoms and
between molecules. While modern computational methods have been developed to …
between molecules. While modern computational methods have been developed to …
Direct field evidence of autocatalytic iodine release from atmospheric aerosol
Reactive iodine plays a key role in determining the oxidation capacity, or cleansing capacity,
of the atmosphere in addition to being implicated in the formation of new particles in the …
of the atmosphere in addition to being implicated in the formation of new particles in the …
Energetic compounds based on a new fused Bis [1, 2, 4] Triazolo [1, 5-b; 5′, 1′-f]-1, 2, 4, 5-Tetrazine
GF Rudakov, VP Sinditskii, IA Andreeva… - Chemical Engineering …, 2022 - Elsevier
A method for the thermal cyclization of tetrazol-5-ylamino-1, 2, 4, 5-tetrazine has been
developed, leading to the formation of a new heterocyclic system based on 1, 2, 4-triazole …
developed, leading to the formation of a new heterocyclic system based on 1, 2, 4-triazole …
Origin of the Immiscibility of Alkanes and Perfluoroalkanes
R Pollice, P Chen - Journal of the American Chemical Society, 2019 - ACS Publications
Perfluoroalkanes are considered generally to have weak inter-and intramolecular forces
compared to alkanes, explaining their relatively low boiling points, low surface tensions, and …
compared to alkanes, explaining their relatively low boiling points, low surface tensions, and …
Assessing the domain-based local pair natural orbital (DLPNO) approximation for non-covalent interactions in sizable supramolecular complexes
The titular domain-based local pair natural orbital (DLPNO) approximation is the most widely
used method for extending correlated wave function models to large molecular systems, yet …
used method for extending correlated wave function models to large molecular systems, yet …
Data science approach to estimate enthalpy of formation of cyclic hydrocarbons
In spite of increasing importance of cyclic hydrocarbons in various chemical systems, studies
on the fundamental properties of these compounds, such as enthalpy of formation, are still …
on the fundamental properties of these compounds, such as enthalpy of formation, are still …
Benzhydrylpyridinium ions: a new class of thermometer ions for the characterization of electrospray-ionization mass spectrometers
Previous attempts to characterize the internal energies of ions produced by electrospray
ionization (ESI) have chiefly relied upon benzylpyridinium ions, R-BnPy+, as thermometer …
ionization (ESI) have chiefly relied upon benzylpyridinium ions, R-BnPy+, as thermometer …
Calculation of gas-phase standard formation enthalpy via ring-preserved Connectivity-Based Hierarchy and automatic bond separation reaction platform
J Liu, R Wang, J Tian, K Zhong, F Nie, C Zhang - Fuel, 2022 - Elsevier
Bond separation reaction (BSR) is an effective scheme to derive reliable thermochemical
properties by systematic error cancellation, while some challenges exist before its wide …
properties by systematic error cancellation, while some challenges exist before its wide …