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Numerical investigation of viscoplastic fluids on natural convection in open cavities with solid obstacles.
Santos PRM, Franco AT, Junqueira SLM. Santos PRM, et al. Heliyon. 2024 Feb 17;10(4):e26243. doi: 10.1016/j.heliyon.2024.e26243. eCollection 2024 Feb 29. Heliyon. 2024. PMID: 38420386 Free PMC article. Review.
Three geometries are analyzed: the downward-facing cavity, side-facing cavity, and upward-facing cavity. Parametric analysis is performed in terms of Rayleigh number and Bingham number. The solid-fluid thermal conductivity ratio, the number of blocks, the Prandtl number, a …
Three geometries are analyzed: the downward-facing cavity, side-facing cavity, and upward-facing cavity. Parametric analysis is performed in …
Observation of the two-photon transition enhanced first hyperpolarizability spectra in cinnamaldehyde derivatives: A femtosecond regime study.
Dos Santos CHD, Zucolotto Cocca LH, Pelosi AG, Batista VF, Pinto DCGA, Faustino MAF, Vivas MG, de Paula Siqueira J, Mendonça CR, De Boni L. Dos Santos CHD, et al. J Chem Phys. 2023 Jun 7;158(21):214201. doi: 10.1063/5.0151622. J Chem Phys. 2023. PMID: 37260001
Thus, herein, we have determined the beta spectral dependence of five new push-pull cinnamylidene acetophenone derivatives using femtosecond laser-induced Hyper-Rayleigh Scattering (HRS). A considerable increase in beta values was observed in molecules. ...
Thus, herein, we have determined the beta spectral dependence of five new push-pull cinnamylidene acetophenone derivatives using femtosecond …
The Solute Polarization and Structural Effects on the Nonlinear Optical Response of Based Chromone Molecules.
Fonseca S, Dos Santos NSS, da Cunha AR, Canuto S, Provasi PF, Andrade-Filho T, Gester R. Fonseca S, et al. Chemphyschem. 2023 Jun 15;24(12):e202300060. doi: 10.1002/cphc.202300060. Epub 2023 Apr 20. Chemphyschem. 2023. PMID: 36929611
An iterative procedure that allows updating the solute charge distribution in the presence of the solvent is combined with a sequential Monte Carlo/Quantum Mechanics methodology and Density Functional Theory methods to evaluate the nonlinear optical (NLO) response using the hyper …
An iterative procedure that allows updating the solute charge distribution in the presence of the solvent is combined with a sequential Mont …
Modeling the First-Order Molecular Hyperpolarizability Dispersion from Experimentally Obtained One- and Two-Photon Absorption.
Sciuti LF, Abegão LMG, Dos Santos CHD, Zucolotto Cocca LH, da Costa RGM, Limberger J, Misoguti L, Mendonça CR, De Boni L. Sciuti LF, et al. J Phys Chem A. 2022 Apr 14;126(14):2152-2159. doi: 10.1021/acs.jpca.1c10559. Epub 2022 Apr 1. J Phys Chem A. 2022. PMID: 35363498
Understanding such phenomena as a function of the incoming wavelength is crucial to improving the optical response of future materials. Still, the experimental apparatus, hyper-Rayleigh scattering, apparently simple, is indeed a challenging task. ...Moreover, using the pre …
Understanding such phenomena as a function of the incoming wavelength is crucial to improving the optical response of future materials. Stil …
Studying the first order hyperpolarizability spectra in chalcone-based derivatives and the relation with one- and two-photon absorption transitions.
Sciuti LF, Dos Santos CHD, Cocca LHZ, Pelosi AG, da Costa RGM, Limberger J, Mendonça CR, De Boni L. Sciuti LF, et al. J Chem Phys. 2023 Dec 28;159(24):244311. doi: 10.1063/5.0166036. J Chem Phys. 2023. PMID: 38153155
The first-order molecular hyperpolarizability (beta) dispersion was measured in seven chalcone-based molecules utilizing the tunable femtosecond hyper-Rayleigh scattering (tHRS) technique. Additionally, a theoretical model based on photophysical parameters was employed to …
The first-order molecular hyperpolarizability (beta) dispersion was measured in seven chalcone-based molecules utilizing the tunable femtose …
First molecular electronic hyperpolarizability of series of π-conjugated oxazole dyes in solution: an experimental and theoretical study.
Abegão LMG, Fonseca RD, Santos FA, Rodrigues JJ Jr, Kamada K, Mendonça CR, Piguel S, De Boni L. Abegão LMG, et al. RSC Adv. 2019 Aug 23;9(45):26476-26482. doi: 10.1039/c9ra05246a. eCollection 2019 Aug 19. RSC Adv. 2019. PMID: 35531011 Free PMC article.
In this work, we report the experimental and theoretical first molecular electronic hyperpolarizability (beta (HRS)) of eleven pi-conjugated oxazoles compounds in toluene medium. The Hyper-Rayleigh Scattering (HRS) technique allowed the determination of the experimental dy …
In this work, we report the experimental and theoretical first molecular electronic hyperpolarizability (beta (HRS)) of eleven pi-conjugated …
Perturbation Expansion of Internally Contracted Coupled-Cluster Theory up to Third Order.
Aoto YA, Bargholz A, Kats D, Werner HJ, Köhn A. Aoto YA, et al. J Chem Theory Comput. 2019 Apr 9;15(4):2291-2305. doi: 10.1021/acs.jctc.8b01301. Epub 2019 Mar 8. J Chem Theory Comput. 2019. PMID: 30794385
Up to second order, the icMRCC perturbation expansion is equivalent to that of the standard Rayleigh-Schrodinger perturbation theory, which is based on a linear ansatz for the wave function, and the resulting theory is, depending on the employed zeroth-order Hamiltonian, e …
Up to second order, the icMRCC perturbation expansion is equivalent to that of the standard Rayleigh-Schrodinger perturbation theory, …
Chalcone-based molecules: Experimental and theoretical studies on the two-photon absorption and molecular first hyperpolarizability.
Abegão LMG, Santos FA, Fonseca RD, Barreiros ALBS, Barreiros ML, Alves PB, Costa EV, Souza GB, Alencar MARC, Mendonça CR, Kamada K, De Boni L, Rodrigues JJ Jr. Abegão LMG, et al. Spectrochim Acta A Mol Biomol Spectrosc. 2020 Feb 15;227:117772. doi: 10.1016/j.saa.2019.117772. Epub 2019 Nov 6. Spectrochim Acta A Mol Biomol Spectrosc. 2020. PMID: 31707018
The aldehydes used were benzaldehyde, anisaldehyde, and beta-naphthaldehyde, while the used ketones were acetophenone, p-methoxyacetophenone, and 3,4-methylenedioxyacetophenone. Z-scan and hyper-Rayleigh scattering techniques were used to study the nonlinear optical proper …
The aldehydes used were benzaldehyde, anisaldehyde, and beta-naphthaldehyde, while the used ketones were acetophenone, p-methoxyacetophenone …
Ultrahigh-frequency surface acoustic wave transducers on ZnO/SiO₂/Si using nanoimprint lithography.
Büyükköse S, Vratzov B, Ataç D, van der Veen J, Santos PV, van der Wiel WG. Büyükköse S, et al. Nanotechnology. 2012 Aug 10;23(31):315303. doi: 10.1088/0957-4484/23/31/315303. Nanotechnology. 2012. PMID: 22802162
Excellent critical dimension control was demonstrated for interdigital transducers with finger electrode widths from 125 down to 65 nm. Fundamental and higher-order Rayleigh modes up to 16.1 GHz were excited and detected, which is the highest frequency for ZnO-based transd …
Excellent critical dimension control was demonstrated for interdigital transducers with finger electrode widths from 125 down to 65 nm. Fund …
14 results