Cargando…

CO Inversion on a NaCl(100) Surface: A Multireference Quantum Embedding Study

[Image: see text] We develop a multireference quantum embedding model to investigate a recent experimental observation of the isomerization of vibrationally excited CO molecules on a NaCl(100) surface [Science2020, 367, 175–178]. To explore this mechanism, we built a reduced potential energy surface...

Descripción completa

Detalles Bibliográficos
Autores principales:	He, Nan, Huang, Meng, Evangelista, Francesco A.
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	American Chemical Society 2023
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9986868/ https://www.ncbi.nlm.nih.gov/pubmed/36799901 http://dx.doi.org/10.1021/acs.jpca.2c05844

Ejemplares similares

Novel Unexpected Reconstructions of (100) and (111) Surfaces of NaCl: Theoretical Prediction
por: Kvashnin, Alexander G., et al.
Publicado: (2019)

Epitaxy of Anthraquinone on (100) NaCl: A Quantitative Approach
por: van Enckevort, Willem. J. P., et al.
Publicado: (2018)

Effect of NaCl Concentration on Microbiological Properties in NaCl Assistant Anaerobic Fermentation: Hydrolase Activity and Microbial Community Distribution
por: Pang, Heliang, et al.
Publicado: (2020)

Self-Lifting NaCl Crystals
por: Salim, Herish, et al.
Publicado: (2020)

Deliquescence of NaCl–NaNO(3), KNO(3)–NaNO(3), and NaCl–KNO(3 )salt mixtures from 90 to 120°C
por: Carroll, Susan, et al.
Publicado: (2005)

THE EFFECT OF NaCl ON THE PHAGE-BACTERIUM REACTION
por: Scribner, E. J., et al.
Publicado: (1937)

NaCl Potentiates Human Fibrocyte Differentiation
por: Cox, Nehemiah, et al.
Publicado: (2012)

Effect of NaCl on the Lifetime of Micro- and Nanobubbles
por: Uchida, Tsutomu, et al.
Publicado: (2016)

NaCl Crystals as Carriers for Micronutrient Delivery
por: Lepinay, Simon E. G., et al.
Publicado: (2022)

Experimental Measurements and Thermodynamic Optimization of the NaCl+RbCl Phase Diagram
por: Kang, Zhangyang, et al.
Publicado: (2022)

Hygrothermal Performance of Salt (NaCl) for Internal Surface Applications in the Building Envelope
por: Pungercar, Vesna, et al.
Publicado: (2022)

Stimulation of the Salt Receptor of the Blowfly : I. NaCl
por: Gillary, Howard L.
Publicado: (1966)

Phase Changes of Monosulfoaluminate in NaCl Aqueous Solution
por: Yoon, Seyoon, et al.
Publicado: (2016)

The Corrosion Properties of Bronze Alloys in NaCl Solutions
por: Song, Zhiqiang, et al.
Publicado: (2023)

Obvious Surface States Connecting to the Projected Triple Points in NaCl’s Phonon Dispersion
por: Zhang, Li, et al.
Publicado: (2021)

Dissecting the Effects of Aldosterone and Hypokalemia on the Epithelial Na(+) Channel and the NaCl Cotransporter
por: Kristensen, Mathias, et al.
Publicado: (2022)

Calorimetric study of the entropy relation in the NaCl–KCl system
por: Benisek, Artur, et al.
Publicado: (2013)

Effect of NaCl on the properties of sulphamic acid single crystals
por: Arumugam, J., et al.
Publicado: (2019)

Investigation of Fumed Silica/Aqueous NaCl Superdielectric Material
por: Jenkins, Natalie, et al.
Publicado: (2016)

Self-preservation and Stability of Methane Hydrates in the Presence of NaCl
por: Prasad, Pinnelli S. R., et al.
Publicado: (2019)

Little Impact of NaCl Reduction in Swiss-Type Cheese
por: Gagnaire, Valérie, et al.
Publicado: (2022)

Influence of Salting Technology on the Diffusion of NaCl in Swordfish (Xiphias gladius) Fillets
por: Corrias, Francesco, et al.
Publicado: (2022)

Substitution Effects of NaCl by KCl and CaCl(2) on Lipolysis of Salted Meat
por: Nachtigall, Fabiane M., et al.
Publicado: (2019)

Changes in cell surface properties of Pseudomonas fluorescens by adaptation to NaCl induced hypertonic stress
por: Abu Quba, Abd Alaziz, et al.
Publicado: (2022)

Morphological, Physiological, and Structural Responses of Two Species of Artemisia to NaCl Stress
por: Guan, Zhi-Yong, et al.
Publicado: (2013)

Study on Concrete Deterioration in Different NaCl-Na(2)SO(4) Solutions and the Mechanism of Cl(−) Diffusion
por: Zhang, Fei, et al.
Publicado: (2021)

Species Surface Distribution and Surface Tension of Aqueous Solutions of MIBC and NaCl Using Molecular Dynamics Simulations
por: Alvarado, Omar, et al.
Publicado: (2022)

Prohexadione calcium enhances rice growth and tillering under NaCl stress
por: Zhang, Rongjun, et al.
Publicado: (2023)

NaCl stress-induced transcriptomics analysis of Salix linearistipularis (syn. Salix mongolica)
por: Nan, Guixian, et al.
Publicado: (2016)

CALCULATIONS OF BIOELECTRIC POTENTIALS : I. EFFECTS OF KCl AND NaCl ON NITELLA
por: Osterhout, W. J. V.
Publicado: (1930)

Adsorptive removal of methylene blue by agar: effects of NaCl and ethanol
por: Samiey, Babak, et al.
Publicado: (2012)

Permeability of Iris germanica’s multiseriate exodermis to water, NaCl, and ethanol
por: Meyer, Chris J., et al.
Publicado: (2011)

Charge and spin state of dilute Fe in NaCl and LiF
por: Gunnlaugsson, H P, et al.
Publicado: (2022)

Effect of ENaC Modulators on Rat Neural Responses to NaCl
por: Mummalaneni, Shobha, et al.
Publicado: (2014)

Transcriptomic and Functional Analysis of NaCl-Induced Stress in Enterococcus faecalis
por: Solheim, Margrete, et al.
Publicado: (2014)

Proteome Analyses of Staphylococcus aureus Biofilm at Elevated Levels of NaCl
por: Islam, Nazrul, et al.
Publicado: (2015)

Effects of NaCl concentration on anode microbes in microbial fuel cells
por: Miyahara, Morio, et al.
Publicado: (2015)

NaCl: for the safer in vivo use of antibacterial silver based nanoparticles
por: Liu, Mingzhuo, et al.
Publicado: (2018)

NaCl substrates for high temperature processing and transfer of ultrathin materials
por: Graham, Christina, et al.
Publicado: (2020)

Influence of ultrasound-assisted tumbling on NaCl transport and the quality of pork
por: Zhang, Ruyu, et al.
Publicado: (2021)

Cannot write session to /tmp/vufind_sessions/sess_crfh7jiofdrn9cgbrebptulnak