Cargando…

Probing calcium solvation by XAS, MD and DFT calculations

The solvation shell structures of Ca(2+) in aqueous and organic solutions probed by calcium L-edge soft X-ray absorption spectroscopy (XAS) and DFT/MD simulations show the coordination number of Ca(2+) to be negatively correlated with the electrolyte concentration and the steric hindrance of the sol...

Descripción completa

Detalles Bibliográficos
Autores principales:	Yang, Feipeng, Liu, Yi-Sheng, Feng, Xuefei, Qian, Kun, Kao, Li Cheng, Ha, Yang, Hahn, Nathan T., Seguin, Trevor J., Tsige, Mesfin, Yang, Wanli, Zavadil, Kevin R., Persson, Kristin A., Guo, Jinghua
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	The Royal Society of Chemistry 2020
Materias:	Chemistry
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9055519/ https://www.ncbi.nlm.nih.gov/pubmed/35516916 http://dx.doi.org/10.1039/d0ra05905f

Ejemplares similares

Self-Assembly of Diamondoid Molecules and Derivatives (MD Simulations and DFT Calculations)
por: Xue, Yong, et al.
Publicado: (2010)

Elucidating Non-aqueous Solvent Stability and Associated Decomposition Mechanisms for Mg Energy Storage Applications From First-Principles
por: Seguin, Trevor J., et al.
Publicado: (2019)

Ca K-Edge XAS as a Probe of Calcium Centers in Complex Systems
por: Martin-Diaconescu, Vlad, et al.
Publicado: (2014)

Understanding structural and molecular properties of complexes of nucleobases and Au13 golden nanocluster by DFT calculations and DFT-MD simulation
por: Hashemkhani Shahnazari, Ghazaleh, et al.
Publicado: (2021)

ALD Zn(O,S) Thin Films’ Interfacial Chemical and Structural Configuration Probed by XAS
por: Dadlani, Anup L., et al.
Publicado: (2016)

DFT Calculation and MD Simulation Studies on Gemini Surfactant Corrosion Inhibitor in Acetic Acid Media
por: Numin, Mohd Sofi, et al.
Publicado: (2023)

Elucidating Solvation Structures for Rational Design of Multivalent Electrolytes—A Review
por: Rajput, Nav Nidhi, et al.
Publicado: (2018)

Solvation effect and binding of rhaponticin with iron: a spectroscopic and DFT/TDDFT study
por: Liu, Zhen, et al.
Publicado: (2019)

Characterizing the Solvated Structure of Photoexcited [Os(terpy)(2)](2+) with X-ray Transient Absorption Spectroscopy and DFT Calculations
por: Zhang, Xiaoyi, et al.
Publicado: (2016)

A TeXas style introduction to proof
por: Taylor, Ron, et al.
Publicado: (2017)

ESR, STESR, DFT, and MD Study of the Dynamical Structure of Cucurbituril[7]–Spin Probe Guest–Host Complexes
por: Livshits, Vsevolod A., et al.
Publicado: (2020)

The Five-To-Six-Coordination Transition of Ferric Human Serum Heme-Albumin Is Allosterically-Modulated by Ibuprofen and Warfarin: A Combined XAS and MD Study
por: Meneghini, Carlo, et al.
Publicado: (2014)

Fully automated beamline control system for XAS beamlines
por: Mangold, Stefan
Publicado: (2018)

XAS Data Preprocessing of Nanocatalysts for Machine Learning Applications
por: Kartashov, Oleg O., et al.
Publicado: (2021)

Axial Ligation and Redox Changes at the Cobalt Ion in Cobalamin Bound to Corrinoid Iron-Sulfur Protein (CoFeSP) or in Solution Characterized by XAS and DFT
por: Schrapers, Peer, et al.
Publicado: (2016)

Solvation-Guided Design of Fluorescent Probes for Discrimination of Amyloids
por: Cao, Kevin J., et al.
Publicado: (2018)

ICT and AIE Characteristics Two Cyano-Functionalized Probes and Their Photophysical Properties, DFT Calculations, Cytotoxicity, and Cell Imaging Applications
por: Tarai, Arup, et al.
Publicado: (2020)

Noncoincidence Effects of Dimethyl Carbonate in Binary Mixtures Probed by Raman Spectroscopy: Experimental and DFT Calculations
por: Ouyang, Hao, et al.
Publicado: (2019)

Correction: The Five-To-Six-Coordination Transition of Ferric Human Serum Heme-Albumin Is Allosterically-Modulated by Ibuprofen and Warfarin: A Combined XAS and MD Study
Publicado: (2015)

Thermoelectric Properties of Sb-S System Compounds from DFT Calculations
por: Yang, Hailong, et al.
Publicado: (2020)

High-resolution XAS/XES: analyzing electronic structures of catalysts
por: Sa, Jacinto
Publicado: (2014)

Molybdenum L-Edge XAS Spectra of MoFe Nitrogenase
por: Bjornsson, Ragnar, et al.
Publicado: (2015)

An In Situ XAS Study of the Cobalt Rhenium Catalyst for Ammonia Synthesis
por: Mathisen, Karina, et al.
Publicado: (2018)

Hybrid method for representing ions in implicit solvation calculations
por: Sun, Shengjie, et al.
Publicado: (2021)

Calibrating DFT Formation Enthalpy Calculations by Multifidelity Machine Learning
por: Gong, Sheng, et al.
Publicado: (2022)

In situ synchrotron XAS study of the decomposition kinetics of ZDDP triboreactive interfaces
por: Dorgham, Abdel, et al.
Publicado: (2018)

Investigation of the Deactivation and Reactivation Mechanism of a Heterogeneous Palladium(II) Catalyst in the Cycloisomerization of Acetylenic Acids by In Situ XAS 
por: Yuan, Ning, et al.
Publicado: (2021)

Investigating the potential of organic semiconductor materials by DFT and TD-DFT calculations on aNDTs
por: Jothi, B., et al.
Publicado: (2023)

Recent XAS studies into Homogeneous metal catalyst in fine chemical and pharmaceutical syntheses
por: Sherborne, Grant J, et al.
Publicado: (2015)

A biological perspective towards a standard for information exchange and reporting in XAS
por: Sarangi, Ritimukta
Publicado: (2018)

XAS/DRIFTS/MS spectroscopy for time-resolved operando investigations at high temperature
por: Agostini, G., et al.
Publicado: (2018)

Rhenium Biscorrole Sandwich Compounds: XAS Evidence for a New Coordination Motif
por: Alemayehu, Abraham B., et al.
Publicado: (2023)

Combined GCMC, MD, and DFT Approach for Unlocking the Performances of COFs for Methane Purification
por: Altundal, Omer Faruk, et al.
Publicado: (2021)

DFT and TD-DFT calculation of new thienopyrazine-based small molecules for organic solar cells
por: Bourass, Mohamed, et al.
Publicado: (2016)

DFT calculation and NMR data of novel aryloxymaleimides and the intermediates and transition states in the reaction
por: Yan, Maocai, et al.
Publicado: (2019)

Modelling Catalyst Surfaces Using DFT Cluster Calculations
por: Czekaj, Izabela, et al.
Publicado: (2009)

Proton transfers in the Strecker reaction revealed by DFT calculations
por: Yamabe, Shinichi, et al.
Publicado: (2014)

Periodic DFT Calculations—Review of Applications in the Pharmaceutical Sciences
por: Mazurek, Anna Helena, et al.
Publicado: (2020)

Double hybrid DFT calculations with Slater type orbitals
por: Förster, Arno, et al.
Publicado: (2020)

Relativistic Four-Component DFT Calculations of Vibrational Frequencies
por: Jakubowska, Katarzyna, et al.
Publicado: (2021)

Cannot write session to /tmp/vufind_sessions/sess_dpg2la6u5p3e32hls4abculbtl