Search Results - "Duarte, Leonardo"

IR intensities for out-of-plane vibrations at planar transition state structures: The NX3 series by Richter, Wagner Eduardo, Duarte, Leonardo José

“…The ground state pyramidal geometries of NX3 (X = H, F, Cl, Br) molecules might undergo a process called “pyramidal inversion”, with a planar transition state…”
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Interpreting the contribution of sensors in blind source extraction by means of Shapley values by Pelegrina, Guilherme D., Duarte, Leonardo T., Grabisch, Michel

“…Several practical applications can be formulated as a problem of estimating a source of interest from a set of mixed data collected by different sensors…”
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Energetic Origins of Force Constants: Adding a New Dimension to the Hessian Matrix via Interacting Quantum Atoms by Duarte, Leonardo J., Bruns, Roy. E.

“…The Interacting Quantum Atoms (IQA) energy decomposition scheme divides the total energy of a molecule into intra- and interatomic contributions. While the…”
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Are “GAPT Charges” Really Just Charges? by Richter, Wagner E, Duarte, Leonardo J, Bruns, Roy E

“…Generalized atomic polar tensor (GAPT) has turned into a very popular charge model since it was proposed three decades ago. During this period, several works…”
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Electronic Distribution of SN2 IRC and TS Structures: Infrared Intensities of Imaginary Frequencies by Duarte, Leonardo J, Bruns, Roy E

“…A novel IRC-TS-CCTDP method to investigate transition states (TS) is proposed in which changes in the molecular geometry follow atomic displacements…”
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Characteristic Substituent Effect Model for the Infrared Intensities of the X2CY (X = H, F, Cl, Br; Y = O, S) Molecules by Duarte, Leonardo J., Richter, Wagner E., Bruns, Roy E.

“…Many years ago, the gas-phase infrared fundamental intensities of Cl2CS were determined within experimental error from the experimental intensities and…”
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Characteristic Substituent Effect Model for the Infrared Intensities of the X 2 CY (X = H, F, Cl, Br; Y = O, S) Molecules by Duarte, Leonardo J, Richter, Wagner E, Bruns, Roy E

“…Many years ago, the gas-phase infrared fundamental intensities of Cl CS were determined within experimental error from the experimental intensities and…”
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Electronic Distribution of S N 2 IRC and TS Structures: Infrared Intensities of Imaginary Frequencies by Duarte, Leonardo J, Bruns, Roy E

“…A novel IRC-TS-CCTDP method to investigate transition states (TS) is proposed in which changes in the molecular geometry follow atomic displacements…”
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An Interacting Quantum Atoms (IQA) and Relative Energy Gradient (REG) Analysis of the Anomeric Effect by Khan, Danish, Duarte, Leonardo J., Popelier, Paul L. A.

“…The explanation of the anomeric effect in terms of underlying quantum properties is still controversial almost 70 years after its introduction. Here, we use a…”
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QTAIM Atomic Charge and Polarization Parameters and Their Machine-Learning Transference among Boron-Halide Molecules by Duarte, Leonardo J, Bruns, Roy E

“…Atomic charges are invariant for out-of-plane distortions, making their molecular vibrations enticing for electronic structure studies. Of planar molecules,…”
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Unavoidable failure of point charge descriptions of electronic density changes for out-of-plane distortions by Richter, Wagner E., Duarte, Leonardo J., Bruns, Roy E.

“…[Display omitted] •Point charges fail to reproduce IR intensities for oop bendings in planar systems.•Point charge models lack an additional degree of freedom…”
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Atomic Polarizations, Not Charges, Determine CH Out-of-Plane Bending Intensities of Benzene Molecules by Duarte, Leonardo J, Bruns, Roy E

“…Infrared gas phase intensities are reported for the first time for 23 CH out-of-plane bending vibrations of eight substituted benzene molecules and naphthalene…”
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Influence of resin matrix on the rheology, translucency, and curing potential of experimental flowable composites for bulk-fill applications by Pereira, Leonardo Duarte Eiras, Couto Neto, Mário Pereira, Pereira, Roberto Guimarães, Schneider, Luis Felipe J.

“…•Bulkfills is considered the most recent approach by the industry and have impacted the possibilities of clinical use.•Manufacturers have claimed to introduce…”
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Infrared intensities of $$(B_{6}C)^{2-}$$: a true challenge for DFT methods by Richter, Wagner E., Duarte, Leonardo J.

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A second-order statistics method for blind source separation in post-nonlinear mixtures by Fantinato, Denis G., Duarte, Leonardo T., Deville, Yannick, Attux, Romis, Jutten, Christian, Neves, Aline

“…•Derivation of the conditions and the constraints on the Post-Nonlinear (PNL) model for Second-Order Statistics (SOS)-based separation.•Proposition of an…”
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Atomic charge and atomic dipole modeling of gas-phase infrared intensities of fundamental bands for out-of-plane CH and CF bending vibrations by Richter, Wagner E., Duarte, Leonardo J., Bruns, Roy E.

“…[Display omitted] •Atomic dipoles necessary to model out of plane infrared intensities.•Atomic polarization important for electron density changes of out of…”
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Change Detection in UWB SAR Images Based on Robust Principal Component Analysis by Schwartz, Christofer, Ramos, Lucas P., Duarte, Leonardo T., Pinho, Marcelo da S., Pettersson, Mats I., Vu, Viet T., Machado, Renato

“…This paper addresses the use of a data analysis tool, known as robust principal component analysis (RPCA), in the context of change detection (CD) in…”
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AC/DC Analysis: Broad and Comprehensive Approach to Analyze Infrared Intensities at the Atomic Level by Richter, Wagner E, Duarte, Leonardo J, Vidal, Luciano N, Bruns, Roy E

“…We present a complete theoretical protocol to partition infrared intensities into terms owing to individual atoms by two different but related approaches: the…”
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A UEP Method for Imaging Low-Orbit Satellites Based on CCSDS Recommendations by Schwartz, Christofer, Torezzan, Cristiano, Tomazeli Duarte, Leonardo

“…Remote sensing satellites allow continuous information acquisition from large areas of the earth and have been intensively applied in a number of applications,…”
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FTIR and dispersive gas phase absolute infrared intensities of hydrocarbon fundamental bands by Duarte, Leonardo J., Bruns, Roy E.

“…New experimental intensity results obtained by band integration from the PNNL (Pacific Northwest National Laboratory) spectral library are reported for 26 CH…”
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