doctorate at Química from Oklahoma State University (1968). Has experience in Chemistry, focusing on Spectroscopy, acting on the following subjects: infrared intensities, factorial design, dipole moment derivatives, principal component analysis and atomic polar tensors. (Source: Lattes Curriculum)
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Transition states are the pillars that underpin the study of chemical reactivities, allowing chemists to infer reaction mechanisms, to calculate activation energies, enthalpies, and other physical-chemical parameters. This project proposes a new methodology, based on quantum topology and machine learning, to obtain transition states and predict reactivity parameters. To achieve these obje…
The Charge - Charge Flux - Dipole Flux (CCFDF) model recently proposed by our research group has been applied to several groups of molecules using electronic densities obtained at the MP2/6-311++G(3d,3p) level and atomic charges and dipoles of the Quantum Theory of Atoms in Molecules (QTAIM). In this project the CCFDF model will be applied to the vibrations of the X2CY ( X = F,Cl; Y = O,S…
(Only some records are available in English at this moment)
Metabolomic approaches have limitations arising from the extraction and detection of a set of metabolites that make up the total biological system. In addition, the demand for chemometric methods that support the analysis of continuous data has stimulated the development of methods that determine the statistically significant factors that affect the chemical composition of the sets of sam…
The application of the Charge-Charge Transfer-Dipolar Polarization (CCTDP) model quantitatively reproduces the infrared fundamental intensities values of all molecules for which gas phase experimental data have been measured. As such it hás proved to be a powerful tool for extracting information from the dynamics of the electronic density of several classes of molecules during a vibration…
The interest in studying the effects of gases that cause the greenhouse effect motivated the development of an extensive database containing several infrared spectra obtained through high resolution techniques. In this database there are present the spectra of tens of halomethanes with a resolution as high as of 0.1 cm-1, a class of molecules that have been already studied by our group fo…
The state in which one finds the force fields used in molecular dynamics has changed very little over the past 30 years. Trivial force fields such as CHARMM and AMBER are highly parameterized and show problems to describe even the behavior of simple peptides in solvation. The use of QTAIM parameters for the description of molecular systems has grown in recent years. The theory uses clear …
(Only some records are available in English at this moment)
Metabolomic studies using multiset data analysis approaches have been scarcely used in Brazil until now. No instrumental method of chemical analysis or of sample preparation is capable to evaluate and extract the entire metabolome of a biological system. Some chemometric methods have been proposed to simultaneously analyze multiple metabolomic data sets, such as multivariate curve resolut…
The application of the Charge-Charge Transfer-Dipolar Polarization (CCTDP) model quantitatively reproduces the infrared fundamental intensity values of all molecules for which gas-phase experimental data have been measured. As such, the CCTDP model has proved to be a powerful tool for extracting information from the dynamic nature of the electronic density changes owing to vibrational dis…
The state in which force fields are used in molecular dynamics has changed very little over the past 30 years. The most energy-transferable way to describe an atom within a system is through Quantum Chemical Topology (QCT). QCT atoms are parameter-free 3D fragments of finite volume, naturally appearing in the electron density. They have sharp boundaries, do not overlap, and leave no gaps.…
| 21 / 10 | Completed research grants |
| 1 / 1 | Ongoing scholarships in Brazil |
| 17 / 5 | Completed scholarships in Brazil |
| 4 / 3 | Completed scholarships abroad |
| 43 / 19 | All research grants and scholarships |
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CV Lattes
ORCID