Cargando…

Can DFT Calculations Provide Useful Information for SERS Applications?

Density functional theory (DFT) calculations allow us to reproduce the SERS (surface-enhanced Raman scattering) spectra of molecules adsorbed on nanostructured metal surfaces and extract the most information this spectroscopy is potentially able to provide. The latter point mainly concerns the ancho...

Descripción completa

Detalles Bibliográficos
Autores principales:	Muniz-Miranda, Maurizio, Muniz-Miranda, Francesco, Menziani, Maria Cristina, Pedone, Alfonso
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	MDPI 2023
Materias:	Review
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9861783/ https://www.ncbi.nlm.nih.gov/pubmed/36677634 http://dx.doi.org/10.3390/molecules28020573

Ejemplares similares

DFT and TD-DFT Study of the Chemical Effect in the SERS Spectra of Piperidine Adsorbed on Silver Colloidal Nanoparticles
por: Muniz-Miranda, Francesco, et al.
Publicado: (2022)

SERS, XPS and DFT Study of Xanthine Adsorbed on Citrate-Stabilized Gold Nanoparticles
por: Caporali, Stefano, et al.
Publicado: (2019)

SERS and DFT study of copper surfaces coated with corrosion inhibitor
por: Muniz-Miranda, Maurizio, et al.
Publicado: (2014)

SERS active Ag–SiO(2) nanoparticles obtained by laser ablation of silver in colloidal silica
por: Gellini, Cristina, et al.
Publicado: (2018)

A DFT Approach to the Surface-Enhanced Raman Scattering of 4-Cyanopyridine Adsorbed on Silver Nanoparticles
por: López-Tocón, Isabel, et al.
Publicado: (2019)

Raman and Computational Study on the Adsorption of Xanthine on Silver Nanocolloids
por: Muniz-Miranda, Francesco, et al.
Publicado: (2018)

Computational Insight into the Effect of Natural Compounds on the Destabilization of Preformed Amyloid-β(1–40) Fibrils
por: Tavanti, Francesco, et al.
Publicado: (2018)

Multiscale Molecular Dynamics Simulation of Multiple Protein Adsorption on Gold Nanoparticles
por: Tavanti, Francesco, et al.
Publicado: (2019)

Insights into the Effect of Curcumin and (–)-Epigallocatechin-3-Gallate on the Aggregation of Aβ(1–40) Monomers by Means of Molecular Dynamics
por: Tavanti, Francesco, et al.
Publicado: (2020)

Disclosing the Interaction of Gold Nanoparticles with Aβ(1–40) Monomers through Replica Exchange Molecular Dynamics Simulations
por: Tavanti, Francesco, et al.
Publicado: (2020)

Disclosing crystal nucleation mechanism in lithium disilicate glass through molecular dynamics simulations and free-energy calculations
por: Lodesani, Federica, et al.
Publicado: (2020)

Investigating Perampanel Antiepileptic Drug by DFT Calculations and SERS with Custom Spinning Cell
por: Villa, Nicolò Simone, et al.
Publicado: (2023)

Spectroscopic and Microscopic Analyses of Fe(3)O(4)/Au Nanoparticles Obtained by Laser Ablation in Water
por: Muniz-Miranda, Maurizio, et al.
Publicado: (2020)

Structural origins of the Mixed Alkali Effect in Alkali Aluminosilicate Glasses: Molecular Dynamics Study and its Assessment
por: Lodesani, Federica, et al.
Publicado: (2020)

El enigma del ser : la búsqueda de las mujeres /
por: Muñiz, Elsa
Publicado: (1994)

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

Can We Predict the Isosymmetric Phase Transition? Application of DFT Calculations to Study the Pressure Induced Transformation of Chlorothiazide
por: Szeleszczuk, Łukasz, et al.
Publicado: (2021)

Computational Approaches to the Electronic Properties of Noble Metal Nanoclusters Protected by Organic Ligands
por: MUNIZ-MIRANDA, Francesco
Publicado: (2021)

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

Application of DFT Calculations in Designing Polymer-Based Drug Delivery Systems: An Overview
por: Adekoya, Oluwasegun Chijioke, et al.
Publicado: (2022)

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

Computational Insight on the Interaction of Common Blood Proteins with Gold Nanoparticles
por: Tavanti, Francesco, 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)

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

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)

Tetrahydropyrazolopyridines as antifriction and antiwear agents: experimental and DFT calculations
por: Kavita,, et al.
Publicado: (2020)

Probing calcium solvation by XAS, MD and DFT calculations
por: Yang, Feipeng, et al.
Publicado: (2020)

Argyrodite configuration determination for DFT and AIMD calculations using an integrated optimization strategy
por: Lee, Byung Do, et al.
Publicado: (2022)

1,2,4-Triazine-based Materials: Spectroscopic Investigation, DFT, NBO, and TD-DFT Calculations as Well As Dye-sensitized Solar Cells Applications
por: Sakr, Mahmoud A. S., et al.
Publicado: (2022)

DFT calculations of the structure and stability of copper clusters on MoS(2)
por: Nies, Cara-Lena, et al.
Publicado: (2020)

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

Behaviours of antiviral Oseltamivir in different media: DFT and SQMFF calculations
por: Vakili, Mohammad, et al.
Publicado: (2021)

Catalytic Sulfation of Betulin with Sulfamic Acid: Experiment and DFT Calculation
por: Kazachenko, Aleksandr S., et al.
Publicado: (2022)

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

Comparison of crystal structure and DFT calculations of triferrocenyl trithiophosphite’s conformance
por: Shekurov, Ruslan P, et al.
Publicado: (2022)

DFT Calculation of Carbon-Doped TiO(2) Nanocomposites
por: Gustavsen, Kim Robert, et al.
Publicado: (2023)

Antibacterial activity of silver nanoparticles obtained by pulsed laser ablation in pure water and in chloride solution
por: Perito, Brunella, et al.
Publicado: (2016)

Nanostructured carbon materials decorated with organophosphorus moieties: synthesis and application
por: Biagiotti, Giacomo, et al.
Publicado: (2017)

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)

Cannot write session to /tmp/vufind_sessions/sess_io41kjbndt59vork8mg0rt0dfm