[HTML][HTML] Determining internal coordinate sets for optimal representation of molecular vibration
Arising from the harmonic approximation in solving the vibrational Schrödinger equation,
normal modes dissect molecular vibrations into distinct degrees of freedom. Normal modes …
normal modes dissect molecular vibrations into distinct degrees of freedom. Normal modes …
Capture of CO2 by Melamine Derivatives: A DFT Study Combining the Relative Energy Gradient Method with an Interaction Energy Partitioning Scheme
M Ferrer, I Alkorta, J Elguero… - The Journal of Physical …, 2024 - ACS Publications
A theoretical study of the interaction between melamine and CO2 was carried out using
density functional theory (DFT) with the B3LYP-D3 (BJ)/aug-cc-pVTZ level of theory. The …
density functional theory (DFT) with the B3LYP-D3 (BJ)/aug-cc-pVTZ level of theory. The …
Ab Initio Investigation of Tetrel Bonds in Isolated Complexes Formed Between a Lewis Acid H3MX, M–O or M–S (M = Si, Ge, or Sn) and the Lewis Bases B = N2, CO, HCCH, PH3, C2H4 …
Isolated complexes of the type B⋯ A in which the noncovalent interaction is a tetrel bond
have been characterized by ab initio calculations at the CCSD (T)(F12c)/cc-pVDZ-F12 level …
have been characterized by ab initio calculations at the CCSD (T)(F12c)/cc-pVDZ-F12 level …
10 Years of the ACS PHYS Astrochemistry Subdivision
RC Fortenberry, RJ McMahon… - The Journal of Physical …, 2022 - ACS Publications
The Astrochemistry Subdivision of the PHYS Division of the American Chemical Society
recently celebrated its 10th anniversary. This interdisciplinary field of chemists, astronomers …
recently celebrated its 10th anniversary. This interdisciplinary field of chemists, astronomers …
How Vibrational Notations Can Spoil Infrared Spectroscopy: A Case Study on Isolated Methanol
Unraveling methanol's infrared spectrum has challenged spectroscopists for a century, with
numerous loose ends still to be explored. We engage in this exploration based on …
numerous loose ends still to be explored. We engage in this exploration based on …
[PDF][PDF] Studium masivního skleníkového jevu na Venuši
Z Slanina - Chemické listy, 2024 - www-.chemicke-listy.cz
STUDIUM MASIVNÍHO SKLENÍKOVÉHO JEVU NA VENUŠI Zdeněk Slanina Page 1 Chem.
Listy 118, 47–71 (2024) https://doi.org/10.54779/chl20240055 55 www.chemicke-listy.cz …
Listy 118, 47–71 (2024) https://doi.org/10.54779/chl20240055 55 www.chemicke-listy.cz …