Leonardo Jose Duarte
Title
Cited by
Cited by
Year
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
102016
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
92020
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
72019
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
52018
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
52016
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
42019
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
42018
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
42017
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
22021
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 (7), 1-7, 2018
22018
Are “GAPT Charges” Really Just Charges?
WE Richter, LJ Duarte, RE Bruns
Journal of chemical information and modeling 61 (8), 3881-3890, 2021
12021
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
12021
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
12020
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
12020
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
2021
Unavoidable Failure of Point Charge Descriptions of Electronic Density Changes for Out-of-Plane Distortions
W Richter, LJ Duarte, RE Bruns
2021
Towards an atomistic understanding of polymorphism in molecular solids
A Sauza-de la Vega, LJ Duarte, J Skelton, T Rocha-Rinza, P Popelier
2021
Are GAPT charges really charges?
W Richter, LJ Duarte, RE Bruns
2021
Broad and comprehensive approach to evaluate infrared intensities at atomic level: the AC/DC analysis
W Richter, L Duarte, LN Vidal, RE Bruns
2020
Revisiting the negative dipole moment derivatives of HNgX molecules
WE Richter, LJ Duarte, AF da Silva, RE Bruns
Theoretical Chemistry Accounts 139 (3), 1-8, 2020
2020
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Articles 1–20