| Contributions of IQA electron correlation in understanding the chemical bond and non-covalent interactions AF Silva, LJ Duarte, PLA Popelier Structural Chemistry, 1-13, 2020 | 30 | 2020 |
| Are “GAPT charges” really just charges? WE Richter, LJ Duarte, RE Bruns Journal of chemical information and modeling 61 (8), 3881-3890, 2021 | 16 | 2021 |
| Review of experimental GAPT and infrared atomic charges in molecules WE Richter, LJ Duarte, AF Silva, RE Bruns Journal of the Brazilian Chemical Society 27, 979-991, 2016 | 15 | 2016 |
| Infrared intensification and hydrogen bond stabilization: Beyond point charges LJ Duarte, AF Silva, WE Richter, RE Bruns The Journal of Physical Chemistry A 123 (30), 6482-6490, 2019 | 13 | 2019 |
| FTIR and dispersive gas phase fundamental infrared intensities of the fluorochloromethanes: Comparison with QCISD/cc-pVTZ results LJ Duarte, AF Silva, WE Richter, RE Bruns Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 205, 269-275, 2018 | 11 | 2018 |
| Electrostatics Explains the Reverse Lewis Acidity of BH3 and Boron Trihalides: Infrared Intensities and a Relative Energy Gradient (REG) Analysis of IQA Energies LJ Duarte, WE Richter, RE Bruns, PLA Popelier The Journal of Physical Chemistry A 125 (39), 8615-8625, 2021 | 10 | 2021 |
| Atomic polarizations, not charges, determine CH out-of-plane bending intensities of benzene molecules LJ Duarte, RE Bruns The Journal of Physical Chemistry A 122 (51), 9833-9841, 2018 | 10 | 2018 |
| FTIR and dispersive gas phase absolute infrared intensities of hydrocarbon fundamental bands LJ Duarte, RE Bruns Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 214, 1-6, 2019 | 8 | 2019 |
| Atomic charge and atomic dipole modeling of gas-phase infrared intensities of fundamental bands for out-of-plane CH and CF bending vibrations WE Richter, LJ Duarte, RE Bruns Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 251, 119393, 2021 | 7 | 2021 |
| QTAIM-based characteristic group infrared intensities of amino acids and their transference to peptides AF Silva, LJ Duarte, RE Bruns The Journal of Physical Chemistry A 120 (42), 8387-8399, 2016 | 7 | 2016 |
| Unavoidable failure of point charge descriptions of electronic density changes for out-of-plane distortions WE Richter, LJ Duarte, RE Bruns Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 271, 120891, 2022 | 6 | 2022 |
| Towards an atomistic understanding of polymorphism in molecular solids A Sauza-de la Vega, LJ Duarte, AF Silva, JM Skelton, T Rocha-Rinza, ... Physical Chemistry Chemical Physics 24 (18), 11278-11294, 2022 | 5 | 2022 |
| AC/DC Analysis: Broad and Comprehensive Approach to Analyze Infrared Intensities at the Atomic Level WE Richter, LJ Duarte, LN Vidal, RE Bruns The Journal of Physical Chemistry A 125 (15), 3219-3229, 2021 | 5 | 2021 |
| Electronic Distribution of SN2 IRC and TS Structures: Infrared Intensities of Imaginary Frequencies LJ Duarte, RE Bruns Journal of Chemical Theory and Computation 18 (4), 2437-2447, 2022 | 4 | 2022 |
| QTAIM Atomic Charge and Polarization Parameters and Their Machine-Learning Transference among Boron-Halide Molecules LJ Duarte, RE Bruns The Journal of Physical Chemistry A 124 (17), 3407-3416, 2020 | 4 | 2020 |
| Probing the robustness of the charge-charge transfer-dipolar polarization model and infrared intensities AF Silva, LJ Duarte, RE Bruns Journal of molecular modeling 24, 1-7, 2018 | 4 | 2018 |
| Quantum theory of atoms in molecules charge–charge transfer–dipolar polarization classification of infrared intensities LJ Duarte, WE Richter, AF Silva, RE Bruns The Journal of Physical Chemistry A 121 (42), 8115-8123, 2017 | 4 | 2017 |
| Energetic Origins of Force Constants: Adding a New Dimension to the Hessian Matrix via Interacting Quantum Atoms LJ Duarte, RE Bruns The Journal of Physical Chemistry A 126 (48), 8945-8954, 2022 | 3 | 2022 |
| An interacting quantum atoms (iqa) and relative energy gradient (reg) analysis of the anomeric effect D Khan, LJ Duarte, PLA Popelier Molecules 27 (15), 5003, 2022 | 2 | 2022 |
| Quantum chemical intensity determinations of overlapped gas phase infrared bands LJ Duarte, WE Richter, AF Silva, RE Bruns Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 230, 118067, 2020 | 2 | 2020 |
Roy BrunsProfessor de quimica universidade estadual de campinas, Campinas, SP BrazilVerified email at iqm.unicamp.br
