ArticleMolecules (Basel, Switzerland)2021
Theoretical Prediction of Structures, Vibrational Circular Dichroism, and Infrared Spectra of Chiral Be
Article in Molecules (Basel, Switzerland), 2021. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 8 papers.
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Who cites it
8 citing papers in PubMed.
- Exploration of Free Energy Surface of the AuMolecules (Basel, Switzerland) · 2024Article
- Density Functional Theory and Density Functional Tight Binding Studies of Thiamine Hydrochloride Hydrates.Molecules (Basel, Switzerland) · 2023Article
- Insights into structural, spectroscopic, and hydrogen bonding interaction patterns of nicotinamide-oxalic acid (form I) salt by using experimental and theoretical approaches.Frontiers in chemistry · 2023Article
- Vibrational Characterization and Molecular Electronic Investigations of 2-acetyl-5-methylfuran using FT-IR, FT-Raman, UV-VIS, NMR, and DFT Methods.Journal of fluorescence · 2022Article
- Exploring AuRh Nanoalloys: A Computational Perspective on the Formation and Physical Properties.Chemphyschem : a European journal of chemical physics and physical chemistry · 2022Article
- Quantum mechanical modeling of interstellar molecules on cosmic dusts: HFrontiers in chemistry · 2022Article
- Relative Populations and IR Spectra of CuFrontiers in chemistry · 2022Article
- Effects of Temperature on Enantiomerization Energy and Distribution of Isomers in the Chiral CuMolecules (Basel, Switzerland) · 2021Article
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Authors and funding
13 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
Lowest-energy structures, the distribution of isomers, and their molecular properties depend significantly on geometry and temperature. Total energy computations using DFT methodology are typically carried out at a temperature of zero K; thereby, entropic contributions to the total energy are neglected, even though functional materials work at finite temperatures. In the present study, the probability of the occurrence of one particular Be
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