Cargando…

Space-Resolved OH Vibrational Spectra of the Hydration Shell around CO(2)

[Image: see text] The CO(2) molecule is weakly bound in water. Here we analyze the influence of a dissolved CO(2) molecule on the structure and OH vibrational spectra of the surrounding water. From the analysis of ab initio molecular dynamics simulations (BLYP-D3) we present static (structure, coord...

Descripción completa

Detalles Bibliográficos
Autores principales:	Mitev, Pavlin D., Briels, W. J., Hermansson, Kersti
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	American Chemical Society 2021
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8724796/ https://www.ncbi.nlm.nih.gov/pubmed/34927438 http://dx.doi.org/10.1021/acs.jpcb.1c06123

Ejemplares similares

Predicting Frequency from the External Chemical Environment: OH Vibrations on Hydrated and Hydroxylated Surfaces
por: Röckert, Andreas, et al.
Publicado: (2022)

Distinct Protein Hydration Water Species Defined by Spatially Resolved Spectra of Intermolecular Vibrations
por: Pattni, Viren, et al.
Publicado: (2017)

Atomic insight into hydration shells around facetted nanoparticles
por: Thomä, Sabrina L. J., et al.
Publicado: (2019)

Detecting the First Hydration Shell Structure around Biomolecules at Interfaces
por: Konstantinovsky, Daniel, et al.
Publicado: (2022)

A gold cyano complex in nitromethane: MD simulation and X-ray diffraction
por: Probst, Michael, et al.
Publicado: (2012)

FCclasses3: Vibrationally‐resolved spectra simulated at the edge of the harmonic approximation
por: Cerezo, Javier, et al.
Publicado: (2022)

Resolving sub-angstrom ambient motion through reconstruction from vibrational spectra
por: Griffiths, Jack, et al.
Publicado: (2021)

Space-resolved chemical information from infrared extinction spectra
por: Thuiya Hennadige, Yushmantha Ishan Kalpa de Silva, et al.
Publicado: (2023)

Effect of the Hydration Shell on the Carbonyl Vibration in the Ala-Leu-Ala-Leu Peptide
por: Hassan, Irtaza, et al.
Publicado: (2021)

Insight of UV-vis spectra and atmospheric implication for the reaction of ˙OH radical towards glyphosate herbicide and its hydrates
por: Holtomo, Olivier, et al.
Publicado: (2021)

Computational Analysis of Vibrational Spectra of Hydrogen Bonds in sII and sH Gas Hydrates
por: Guo, Qing, et al.
Publicado: (2023)

Full-dimensional theoretical description of vibrationally resolved valence-shell photoionization of H(2)O
por: Engin, Selma, et al.
Publicado: (2019)

Sinusoidal Vibration Source Localization in Two-Dimensional Space Around the Hand
por: Ujitoko, Yusuke, et al.
Publicado: (2022)

Cost-Effective Simulations of Vibrationally-Resolved Absorption Spectra of Fluorophores with Machine-Learning-Based Inhomogeneous Broadening
por: Petrusevich, Elizaveta F., et al.
Publicado: (2023)

Vibrational Analysis of Hydration-Layer Water around Ubiquitin, Unpeeled Layer by Layer: Molecular-Dynamics Perceptions
por: Martinez-Gonzalez, José Angel, et al.
Publicado: (2022)

Frequency Range Selection Method for Vibrational Spectra
por: Teodoro, T. Q., et al.
Publicado: (2018)

Conformational space and vibrational spectra of 2-[(2,4-dimethoxyphenyl)amino]-1,3-thiazolidin-4-one
por: Nowaczyk, Alicja, et al.
Publicado: (2014)

Water Dynamics in the Hydration Shells of Biomolecules
por: Laage, Damien, et al.
Publicado: (2017)

β-As Monolayer: Vibrational Properties and Raman Spectra
por: Saboori, Somayeh, et al.
Publicado: (2019)

Signatures of Solvation Thermodynamics in Spectra of Intermolecular Vibrations
por: Persson, Rasmus A. X., et al.
Publicado: (2017)

Fractional quantum oscillator and disorder in the vibrational spectra
por: Stephanovich, V. A., et al.
Publicado: (2022)

Vibrational spectra of neutral and doped oligothiophenes and polythiophene
por: Parker, Stewart F., et al.
Publicado: (2023)

Synthesis and Adsorption Property of SiO(2)@Co(OH)(2) Core-Shell Nanoparticles
por: Meng, Yongde
Publicado: (2015)

Accretion around black holes: The geometry and spectra
por: Liu, B.F., et al.
Publicado: (2021)

Spectra of noncommutative spaces
por: Rosenberg, A L
Publicado: (2003)

Vibrational Spectra and Molecular Vibrational Behaviors of Dibenzyl Disulfide, Dibenzyl Sulphide and Bibenzyl
por: Wang, Ziyi, et al.
Publicado: (2022)

Nanoscale momentum-resolved vibrational spectroscopy
por: Hage, Fredrik S., et al.
Publicado: (2018)

Spatially Resolved Hydration Thermodynamics in Biomolecular Systems
por: Mukherjee, Saumyak, et al.
Publicado: (2022)

Electronic and Vibrational Absorption Spectra of NH(2) in Solid Ne
por: Chou, Sheng-Lung, et al.
Publicado: (2019)

Hydration of LiOH and LiCl—Near-Infrared Spectroscopic Analysis
por: Takeuchi, Masato, et al.
Publicado: (2021)

Free vibrations of circular cylindrical shells
por: Armenàkas, Anthony E, et al.
Publicado: (1969)

The primary gas phase hydration shell of hydroxide
por: Cao, Wenjin, et al.
Publicado: (2023)

Vibrational molecular and nuclear spectra in terms of quantum algebras
por: Bonatsos, Dennis, et al.
Publicado: (1993)

Quantum algebraic description of vibrational and transitional nuclear spectra
por: Bonatsos, Dennis, et al.
Publicado: (1994)

Analytic calculations of anharmonic infrared and Raman vibrational spectra
por: Cornaton, Yann, et al.
Publicado: (2016)

The prediction of swarming in honeybee colonies using vibrational spectra
por: Ramsey, Michael-Thomas, et al.
Publicado: (2020)

An Intuitively Understandable Quality Measure for Theoretical Vibrational Spectra
por: Henschel, Henning, et al.
Publicado: (2020)

Complete assignment of the vibrational spectra of borazine: the inorganic benzene
por: Parker, Stewart F.
Publicado: (2018)

Effects of vibrational excitation on the F + H(2)O → HF + OH reaction: dissociative photodetachment of overtone-excited [F–H–OH](–)
por: Ray, Amelia W., et al.
Publicado: (2017)

Transformation of terahertz vibrational modes of cytosine under hydration
por: Lee, Donggun, et al.
Publicado: (2020)

Cannot write session to /tmp/vufind_sessions/sess_3bt8bsmm8ojng4cv3aoglcnkfq