Leonardo Jose Duarte

@ufabc.edu.br

CCNH Centro de Ciências Naturais e Humanas
UFABC

Leonardo Jose Duarte
Leonardo Duarte holds a PhD in Chemistry from the University of Campinas (UNICAMP, 2023), where he defended the thesis "Chemistry of Molecular Vibrations", and completed a postdoctoral research within the Applied Computational Chemistry Group at the University of São Paulo (USP). His academic trajectory includes positions as a visiting researcher at the University of Manchester (UK, 2019) and the University of Coimbra (Portugal, 2024). Specializing in Physical Chemistry and Theoretical Chemistry, his research focuses on the study of infrared induced reactions, the development of models for Intramolecular Vibrational Energy Redistribution (IVR), and the Quantum Theory of Atoms in Molecules (QTAIM). He works in collaboration with leading groups in cryospectroscopy and molecular modeling, exploring topics such as quantum tunneling, chemometrics, and molecular dynamics applied to complex chemical systems.

RESEARCH, TEACHING, or OTHER INTERESTS

Physical and Theoretical Chemistry, Spectroscopy, General Chemistry
34

Scopus Publications

253

Scholar Citations

10

Scholar h-index

10

Scholar i10-index

Scopus Publications

RECENT SCHOLAR PUBLICATIONS

  • Out-of-plane symmetry constraints for in-plane bending vibrations
    V Martinelli, LJ Duarte, LN Vidal, WE Richter
    Vibrational Spectroscopy, 103908 , 2026
    2026
  • NIR excitation-driven conformational isomerizations of thymol and carvacrol isolated in a nitrogen cryomatrix
    LJ Duarte, CM Nunes, AAC Braga, R Fausto, AJL Jesus
    Physical Chemistry Chemical Physics 28 (18), 11341-11352 , 2026
    2026
  • Comparison of parametric and permutation t spectral representations for determining individual metabolite abundances from factorial design spectra
    LJ Duarte, GG Marcheafave, ED Pauli, IS Scarminio, RE Bruns
    Chemometrics and Intelligent Laboratory Systems, 105622 , 2025
    2025
  • Matrix isolation of vapors from 1, 2, 4-triazolium salts: Exploring the generation of Nheterocyclic carbenes
    T Caneca, E Ntungwe, LJ Duarte, AJL Jesus, CM Nunes, R Fausto
    Journal of Molecular Structure 1345, 143058 , 2025
    2025
  • Significance determination of individual metabolic abundance changes owing to environmental impacts: Factorial design t-distribution spectral representations
    GG Marcheafave, LJ Duarte, ED Pauli, IS Scarminio, RE Bruns
    Chemometrics and Intelligent Laboratory Systems 263, 105413 , 2025
    2025
    Citations: 1
  • Energetic Origins of the Hydrogen-Bond Redshift: IQA Partitioning of Normal Mode Force Constants
    LJ Duarte, EHS Alves, AAC Braga
    The Journal of Physical Chemistry A 129 (28), 6281-6288 , 2025
    2025
    Citations: 4
  • Enantioselective Synthesis of 3, 3-Disubstituted-2, 3-dihydrobenzofurans by Intramolecular Heck-Matsuda/Carbonylation/Stille Coupling
    LPMO Leao, OD Koster, LJ Duarte, AAC Braga, CRD Correia
    The Journal of Organic Chemistry 90 (26), 8835-8845 , 2025
    2025
    Citations: 4
  • Selective IR-induced conformational changes of Carvacrol in solid N2 matrix
    LJ Duarte, AJL Jesus, CM Nunes, AAC Braga, R Fausto
    Anais , 2025
    2025
  • A protocol for the investigation of the intramolecular vibrational energy redistribution problem: the isomerization of nitrous acid as a case of study
    LJ Duarte, CM Nunes, R Fausto, AAC Braga
    Physical Chemistry Chemical Physics 27 (7), 3685-3700 , 2025
    2025
    Citations: 2
  • A protocol for the investigation of the IVR problem: The isomerization of HONO as a case of study
    LJ Duarte, CM Nunes, R Fausto, AAC Braga
    ChemRxiv 2024 (1025) , 2024
    2024
  • IR intensities for out-of-plane vibrations at planar transition state structures: The NX3 series
    WE Richter, LJ Duarte
    Vibrational Spectroscopy 131, 103660 , 2024
    2024
    Citations: 2
  • Theoretical insights on the unexpected lability of Ru (III)(phtpy) Cl3: ligand-metal interactions through the lenses of DFT and TD-DFT
    LG Randolli, TM Mizumoto¹, LJ Duarte¹, K Araki¹, AAC Braga
    Proceedings , 2024
    2024
  • Dissecting methanol adsorption on H-ZSM-5: a multiscale exploration using QM/QM
    TM Mizumoto, LJ Duarte, AAC Braga
    Anais , 2024
    2024
  • Electronic Density Changes for Non-Equilibrium Molecular Geometries: A Charge–Charge Transfer–Dipolar Polarization Model
    LJ Duarte, WE Richter, RE Bruns
    Elsevier , 2024
    2024
  • 1 H NMR Mixture Design–Fingerprints and ASCA Analysis in Ilex paraguariensis : Model Stability in Search of a Global Metabolome
    GG Marcheafave, ED Pauli, CD Tormena, LJ Duarte, I Wendling, ...
    Analytical Chemistry 95 (46), 16850-16860 , 2023
    2023
    Citations: 5
  • Characteristic Substituent Effect Model for the Infrared Intensities of the X 2 CY (X = H, F, Cl, Br; Y = O, S) Molecules
    LJ Duarte, WE Richter, RE Bruns
    The Journal of Physical Chemistry A 127 (14), 3114-3122 , 2023
    2023
  • Chemistry of molecular vibrations= Química de vibrações moleculares
    LJ Duarte
    [sn] , 2023
    2023
  • 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
    2022
    Citations: 5
  • Infrared intensities of : a true challenge for DFT methods
    WE Richter, LJ Duarte
    Journal of Molecular Modeling 28 (10), 301 , 2022
    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
    2022
    Citations: 4

MOST CITED SCHOLAR PUBLICATIONS

  • 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
    2020
    Citations: 45
  • Are “GAPT charges” really just charges?
    WE Richter, LJ Duarte, RE Bruns
    Journal of chemical information and modeling 61 (8), 3881-3890 , 2021
    2021
    Citations: 23
  • 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
    2018
    Citations: 17
  • 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
    2019
    Citations: 15
  • 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
    2016
    Citations: 15
  • Electrostatics Explains the Reverse Lewis Acidity of BH 3 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
    Citations: 14
  • 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
    2021
    Citations: 14
  • 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
    2022
    Citations: 13
  • 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
    2018
    Citations: 11
  • Electronic Distribution of S N 2 IRC and TS Structures: Infrared Intensities of Imaginary Frequencies
    LJ Duarte, RE Bruns
    Journal of chemical theory and computation 18 (4), 2437-2447 , 2022
    2022
    Citations: 10
  • 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
    2021
    Citations: 9
  • 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
    2019
    Citations: 9
  • 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
    2016
    Citations: 7
  • 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), 182 , 2018
    2018
    Citations: 6
  • 1 H NMR Mixture Design–Fingerprints and ASCA Analysis in Ilex paraguariensis : Model Stability in Search of a Global Metabolome
    GG Marcheafave, ED Pauli, CD Tormena, LJ Duarte, I Wendling, ...
    Analytical Chemistry 95 (46), 16850-16860 , 2023
    2023
    Citations: 5
  • 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
    2022
    Citations: 5
  • 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
    2020
    Citations: 5
  • Energetic Origins of the Hydrogen-Bond Redshift: IQA Partitioning of Normal Mode Force Constants
    LJ Duarte, EHS Alves, AAC Braga
    The Journal of Physical Chemistry A 129 (28), 6281-6288 , 2025
    2025
    Citations: 4
  • Enantioselective Synthesis of 3, 3-Disubstituted-2, 3-dihydrobenzofurans by Intramolecular Heck-Matsuda/Carbonylation/Stille Coupling
    LPMO Leao, OD Koster, LJ Duarte, AAC Braga, CRD Correia
    The Journal of Organic Chemistry 90 (26), 8835-8845 , 2025
    2025
    Citations: 4
  • 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
    2022
    Citations: 4