Results 1 to 10 of about 129,793 (295)
Assessment of molecular interactions of l-ascorbic acid in presence of caffeine in aqueous medium using volumetric and FTIR methods [PDF]
BMC ChemistryUnderstanding the interactive behaviour of essential nutrients with ubiquitous stimulants is pivotal for predicting their fate and functionality in biological systems, pharmaceutical formulations and aqueous chemical environments.
Tanika Dutta +3 more
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Opacities of S-type Stars: The Singlet B 1Π–X 1Σ+, B 1Π–A 1△, and C 1Σ+–X 1Σ+ Band Systems of ZrO
The Astrophysical Journal, 2023 The ZrO B ^1 Π– X ^1 Σ ^+ , B ^1 Π– A ^1 Δ, and C ^1 Σ ^+ – X ^1 Σ ^+ band systems are important opacity sources in the near-infrared and optical spectra of S-type stars.
Peter F. Bernath +2 more
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Excited dipole bound electronic states of potassium iodide anions: A theoretical perspective
AIP Advances, 2023 The information about electronic excited states of molecular anions is of pivotal importance for understanding electron attachment/detachment processes. Here, we present a high-level theoretical study on electronic states of potassium iodide anions (KI−).
Yi Lian +5 more
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Computational Characterization of Astrophysical Species: The Case of Noble Gas Hydride Cations
Frontiers in Chemistry, 2021 Theoretical–computational studies together with recent astronomical observations have shown that under extreme conditions in the interstellar medium (ISM), complexes of noble gases may be formed.
María Judit Montes de Oca-Estévez +2 more
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Bioinorganic Chemistry and Applications, 2022 Oxoperoxovanadium (V) complexes [VO (O)2 (nf) (bp)] (1) and [VO (O)2 (ox) (bp)] (2) based on 5-nitro-2-furoic acid (nf), oxine (ox) and 2, 2′ bipyridine (bp) bidentate ligands have been synthesized and characterized by FT-IR, UV-visible, mass, and NMR ...
Saraswathi Kothandan +3 more
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Spectroscopic Parameter and Molecular Constant Investigations on Low-Lying States of BeF Radical [PDF]
International Journal of Molecular Sciences, 2012 The potential energy curves (PECs) of X2Σ+, A2Πr and B2Σ+ states of BeF radical have been investigated using the complete active space self-consistent-field (CASSCF) method, followed by the highly accurate valence internally contracted multireference configuration interaction (MRCI) approach at the correlation-consistent basis sets, cc-pV5Z for Be and ...
Zun Lue Zhu +4 more
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Resonant Ionic, Covalent Bond, and Steric Characteristics Present in 1Σu+ States of Li2
Molecules, 2022 The molecular bonding in the excited states of the alkali dimers involves the resonant ionic, covalent bond and steric interactions. We show here the case of the 1Σu+ states of Li2 by ab initio calculation.
Michiko Ahn Furudate +3 more
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Chemical Physics Impact, 2022 Over the past decades, bio-macromolecules-drug binding interaction studies have been of great interest with varied applications in drug modification and development. Such reports help us to recognize the molecular aspects of the bindings correlating with
Aben Ovung, Jhimli Bhattacharyya
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The diatomic molecular spectroscopy database
Journal of Cheminformatics, 2020 Motivation The spectroscopy of diatomic molecules is an important research area in chemical physics due to its relevance in astrochemistry, combustion chemistry, and ultracold physics.
Xiangyue Liu +3 more
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Spectroscopic parameters and molecular constants of 75As32S+ and 75As34S+
Acta Physica Sinica, 2015 The ground state X3Σ- and low-lying excited electronic state A1Π of AsS+ ion are investigated employing the full valence complete active space self-consistent field method combined with the highly accurate valence internally contracted multireference configuration interaction (MRCI) approach.
null Wang Jie-Min +2 more
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