Roy Edward Bruns
Affiliations: | Institute of Chemistry | University of Campinas |
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Children
Sign in to add trainee| Ronei Poppi | grad student | ||
| Elias Ayres Guidetti Zagatto | grad student | 1981 | University of Campinas |
| Wagner Eduardo Richter | grad student | 2011-2016 | University of Campinas |
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Publications
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| Duarte LJ, Richter WE, Bruns RE. (2023) Characteristic Substituent Effect Model for the Infrared Intensities of the XCY (X = H, F, Cl, Br; Y = O, S) Molecules. The Journal of Physical Chemistry. A. 127: 3114-3122 |
| Duarte LJ, Bruns RE. (2022) Electronic Distribution of S2 IRC and TS Structures: Infrared Intensities of Imaginary Frequencies. Journal of Chemical Theory and Computation. 18: 2437-2447 |
| Richter WE, Duarte LJ, Bruns RE. (2022) Unavoidable failure of point charge descriptions of electronic density changes for out-of-plane distortions. Spectrochimica Acta. Part a, Molecular and Biomolecular Spectroscopy. 271: 120891 |
| Duarte LJ, Richter WE, Bruns RE, et al. (2021) Electrostatics Explains the Reverse Lewis Acidity of BH and Boron Trihalides: Infrared Intensities and a Relative Energy Gradient (REG) Analysis of IQA Energies. The Journal of Physical Chemistry. A. 125: 8615-8625 |
| Richter WE, Duarte LJ, Bruns RE. (2021) Are "GAPT Charges" Really Just Charges? Journal of Chemical Information and Modeling |
| Richter WE, Duarte LJ, Vidal LN, et al. (2021) AC/DC Analysis: Broad and Comprehensive Approach to Analyze Infrared Intensities at the Atomic Level. The Journal of Physical Chemistry. A. 125: 3219-3229 |
| Richter WE, Duarte LJ, Bruns RE. (2020) Atomic charge and atomic dipole modeling of gas-phase infrared intensities of fundamental bands for out-of-plane CH and CF bending vibrations. Spectrochimica Acta. Part a, Molecular and Biomolecular Spectroscopy. 251: 119393 |
| Duarte LJ, Bruns RE. (2020) QTAIM Atomic Charge and Polarization Parameters and Their Machine-Learning Transference among Boron-Halide Molecules. The Journal of Physical Chemistry. A. 124: 3407-3416 |
| Duarte LJ, Richter WE, Silva AF, et al. (2020) Quantum chemical intensity determinations of overlapped gas phase infrared bands. Spectrochimica Acta. Part a, Molecular and Biomolecular Spectroscopy. 230: 118067 |
| Marcheafave GG, Pauli ED, Tormena CD, et al. (2020) Irrigated and CO2 Level Effects on Metabolism in Coffea arabica Beans from Mixture Design – Near Infrared Fingerprints Microchemical Journal. 152: 104276 |