红润
发表于 2025-3-25 07:20:42
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Essential
发表于 2025-3-25 09:35:35
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Affluence
发表于 2025-3-25 11:42:09
An Ab Initio Study of Boric Acid, Borate, and their Interconversionte (the conjugate base of boric acid), and of the hydroxide-boric acid complex. It is hypothesized that the conversion of boric acid into borate proceeds via the oxodihydroxoborate intermediate. Finally, the calculated structures of hydroxodioxo- and trioxoborate are compared with experiment.
Kinetic
发表于 2025-3-25 18:36:43
Construction of a Potential Energy Surface Based on a Diabatic Model for Proton Transfer in Moleculaed from the obtained diabatic potential and another was calculated by DFT calculation. Diabatic potentials were also obtained using fewer reference points than conventional methods at various intermolecular distances. Finally, we discuss the resulting diabatic potential and non-diagonal elements in detail.
LEVER
发表于 2025-3-25 21:21:57
1567-7354appeal.Of interest to experimentalists as well as theoreticThis edited, multi-author volume contains selected, peer–reviewed contributions based on the presentations given at the 21th International Workshop on Quantum Systems in Chemistry, Physics, and Biology (QSCP-XXI), held in Vancouver, Canada,
ARENA
发表于 2025-3-26 03:42:12
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reception
发表于 2025-3-26 06:02:30
Head Size and Metal-on-Metal BearingsBE. The clusters are found favor close-packed icosahedron structures in contrast to previous theoretical predictions that rhodium clusters should favor cubic motifs. A range of spin multiplicities are investigated for each cluster and we present the minimum energy conformation along with the vertical and adiabatic ionization potentials.
文件夹
发表于 2025-3-26 12:21:18
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恶心
发表于 2025-3-26 13:30:46
John Skinner,Alister Hart,Ashley Matthies., postulated as the intermediate responsible for signal exchange between borate anion and boric acid in .B NMR. The B-O bond distances and general structures are in good agreement with both crystallographic data and previous ab initio calculations.
ironic
发表于 2025-3-26 17:35:51
Michael M. Morlock,Gerd Huber,Nick Bishopment factors for the core electron orbitals are also almost independent of the positron angular momentum. The largest enhancement factor (.) is found for the 5p orbital in Xe, while the values for the core orbitals are typically ..