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[HTML][HTML] Machine learning approaches for modelling of molecular polarizability in gold nanoclusters
The polarizability of molecules describes their response to an external electric field. It
quantifies the ability of a system to form an induced dipole moment when subjected to an …
quantifies the ability of a system to form an induced dipole moment when subjected to an …
Detection of COVID-19 with the naked eye using C60-based sensors for isobutyric acid in exhaled air: A DFT/TDDFT study
The global COVID-19 pandemic has underscored the critical need for rapid, non-invasive,
and reliable diagnostic methods. In this study, we propose a novel approach using C60 …
and reliable diagnostic methods. In this study, we propose a novel approach using C60 …
COVID-19 Detection via Isobutyric Acid Biomarker: A DFT Computational Study on Beryllium-Doped C60 Fullerene
The COVID-19 pandemic has underscored the urgent need for rapid, accurate, and non-
invasive diagnostic methods. This study explores the potential of beryllium-doped C 60 …
invasive diagnostic methods. This study explores the potential of beryllium-doped C 60 …
How much length of boron-nitride incorporated benzene like structures can produce efficient harmonic generation at their low-lying excited states?
AU Hassan, Y Li - Materials Today Communications, 2024 - Elsevier
In this study, exploring the nonlinear optical (NLO) responses by utilizing boron nitride (BN)
units as benzene like fused ring chromophores (BTN1-BTN8) are made by correlating their …
units as benzene like fused ring chromophores (BTN1-BTN8) are made by correlating their …
AI-Powered Exploration of Molecular Vibrations, Phonons, and Spectroscopy
The vibrational dynamics of molecules and solids are essential in sha** material
properties, particularly thermal behaviors. However, theoretical calculations for these …
properties, particularly thermal behaviors. However, theoretical calculations for these …
The role of induced polarization in drug discovery applications
Induced polarization plays a pivotal role in ligand-protein binding by enhancing both the
specificity and strength of molecular interactions. As a ligand approaches a protein, their …
specificity and strength of molecular interactions. As a ligand approaches a protein, their …
DFT Study of the Influence of Cationic and Anionic Fragments on the Linear Optical Properties, First Hyperpolarizability, and Two-Photon Absorption of Benzoxazole …
ESR Fernandez, RA Ceballo, OLN Bueno, OIA Salas… - 2024 - researchsquare.com
This theoretical study presents the linear optical properties of absorption and fluorescence,
as well as the nonlinear properties of first hyperpolarizability and two-photon absorption …
as well as the nonlinear properties of first hyperpolarizability and two-photon absorption …