2,4-Diazido-5-iodo-pyrimidine crystal under high pressure: A comparison of DFT and DFT-D studies

A DFT study of H2O dissociation on metal‐precovered Fe (100) surface

“…The dispersion correction as an add‐on to standard Kohn‐Sham density functional theory (DFT + D) is a high accuracy, broad range of applicability, and low empiricism method, in especial for adsorptions and dissociations on solid surfaces . To correct DFT for missing vdW interactions and dispersions contributions, we used the Ortmann, Bechstedt, and Schmidt (OBS) correction to the PW91 functional; then we compared the results for the Co‐precovered surface 1 with standard DFT and DFT + D, and discussed the dispersion effects on the energies and adsorption configurations.…”

“…The potential energy surface results are consistent with the E ads data; low E ads configurations have low potential energy differences.From the schematic diagram ofFigures 5, 6, it is seen that no H 2 O molecules be dissociated on Mn-precovered surface 1; the H 2 O dissociation only occurs at T site on Mn-precovered surface 2. On surface 1, the low empiricism method, in especial for adsorptions and dissociations on solid surfaces [43][44][45][46][47][48]. To correct DFT for missing vdW interactions and dispersions contributions, we used the Ortmann, Bechstedt, and Schmidt (OBS)49 correction to the PW91 functional; then we compared the results for the Co-precovered surface 1 with standard DFT and DFT + D, and discussed the dispersion effects on the energies and adsorption configurations.…”

The trans–cis and the azide–tetrazole ring-chain isomerization of 2-azido-1,3-azoles: Quantum chemical study

“…Nevertheless, the ring-chain isomer equilibrium between isomeric azido and tetrazole species strongly depends on the nature of atom X, on the type and position of substituent groups on the 1,3-azole ring, on the temperature and, on the polarity of the solvent. Knowledge of the relative stabilities of isomers of heterocyclic as well as the conversion from one isomer to another is important from the point of view of structural chemistry [23][24][25][26][27][28][29][30][31].…”

Molecular-Level Insights into Efficient Immobilization of Gas-Phase Elemental Mercury by a Selenium Cluster-Functionalized Carbon Surface: A DFT Study

“…22,23 Ortmann, Bechstedt, and Schmidt's (OBS) dispersion correction scheme was incorporated by DFT-D3 of Grimme's method. 24,25 To avoid errors induced by periodic effects, a 20 Å layer was inserted along the z-axis of the plane to simulate the slab surface. To find the transition states (TS) of reactions for the purpose of determining the activation barriers of adsorption processes, we used the comprehensive LST/QST method.…”