Selected

• Legion: A Platform for Gaussian Wavepacket Nonadiabatic Dynamics (2025) - Journal of Chemical Theory and Computation.
  Rafael Souza Mattos; Saikat Mukherjee; Mario Barbatti.
  DOI: 10.1021/acs.jctc.4c01697 · Journal · Code · ChemRxiv

• Quantum Dynamics from Classical Trajectories (2024) - Journal of Chemical Theory and Computation.
  Rafael S. Mattos; Saikat Mukherjee; Mario Barbatti.
  DOI:10.1021/acs.jctc.4c00783 · Journal · Code

Papers

• Surface Hopping with Fully Correlated Methods - .
  Ely G. F. de Miranda; Rafael S. Mattos; Saikat Mukherjee; Josene M. Toldo; Cheol Ho Choi; Márcio T. do N. Varella; Mario Barbatti.
  ChemRxiv

• MELTS: Fully Automated Active Learning for Fewest-Switches Surface Hopping Dynamics - .
  Matheus de Oliveira Bispo; Rafael Souza Mattos; Max Pinheiro Jr; Bidhan Chandra Garain; Pablo O. Dral; Mario Barbatti.
  ChemRxiv

• Ehrenfest Dynamics with Spontaneous Localization - .
  Anderson A. Tomaz; Rafael S. Mattos; Saikat Mukherjee; Mario Barbatti.
  arxiv

• The Quantum Measurement Problem: A Review of Recent Trends - .
  Anderson A. Tomaz; Rafael S. Mattos; Mario Barbatti.
  arxiv

• A mixed density functional theory and semi-empirical framework for trajectory surface hopping on extended systems - .
  Jan-Robert Vogt; Michael Schulz; Rafael Souza Mattos; Mario Barbatti; Maurizio Persico; Giovanni Granucci; Jürg Hutter; Anna-Sophia Hehn.
  ChemRxiv

• Molecular Dynamics of the Ultrafast Excited-State Proton Transfer of the Super-Photoacid NM7HQ+ to the Aprotic Solvent DMSO (2025) - The Journal of Physical Chemistry Letters.
  Niklas Sülzner; Rafael Souza Mattos; Mario Barbatti.
  DOI: 10.1021/acs.jpclett.5c02202 · Journal · ChemRxiv

• ULaMDyn: enhancing excited-state dynamics analysis through streamlined unsupervised learning (2025) - Digital Discovery.
  Max Pinheiro; Matheus de Oliveira Bispo; Rafael S. Mattos; Mariana Telles do Casal; Bidhan Chandra Garain; Josene M. Toldo; Saikat Mukherjee; Mario Barbatti.
  DOI: 10.1039/D4DD00374H · Journal

• Legion: A Platform for Gaussian Wavepacket Nonadiabatic Dynamics (2025) - Journal of Chemical Theory and Computation.
  Rafael Souza Mattos; Saikat Mukherjee; Mario Barbatti.
  DOI: 10.1021/acs.jctc.4c01697 · Journal · Code · ChemRxiv

• Assessing Nonadiabatic Dynamics Methods in Long Timescales (2024) - Journal of Chemical Theory and Computation. Saikat Mukherjee; Yorick Lassmann; Rafael S. Mattos; Baptiste Demoulin; Basile F. E. Curchod; Mario Barbatti. DOI: 10.1021/acs.jctc.4c01349 · Journal · ChemRxiv

• Gravitationally-induced wave function collapse time for molecules (2024) - Physical Chemistry Chemical Physics.
  Anderson A. Tomaz; Rafael S. Mattos; Mario Barbatti.
  DOI: 10.1039/D4CP02364A · Journal

• Quantum Dynamics from Classical Trajectories (2024) - Journal of Chemical Theory and Computation.
  Rafael S. Mattos; Saikat Mukherjee; Mario Barbatti.
  DOI:10.1021/acs.jctc.4c00783 · Journal · Code

• Prediction Challenge: Simulating Rydberg photoexcited cyclobutanone with surface hopping dynamics based on different electronic structure methods (2024) - The Journal of Chemical Physics.
  Saikat Mukherjee; Rafael S. Mattos; Josene M. Toldo; Hans Lischka; Mario Barbatti.
  DOI: 10.1063/5.0203636 · Journal · Hal

• Recommendations for Velocity Adjustment in Surface Hopping (2024) - Journal of Chemical Theory and Computation.
  Josene M. Toldo; Rafael S. Mattos; Max Pinheiro, Jr.; Saikat Mukherjee; Mario Barbatti.
  DOI: 10.1021/acs.jctc.3c01159 · Journal

• On the Cooperative Origin of Solvent-Enhanced Symmetry-Breaking Charge Transfer in a Covalently Bound Tetracene Dimer Leading to Singlet Fission (2022) - Journal of the American Chemical Society.
  Rafael S. Mattos; Irene Burghardt; Adelia J. A. Aquino; Thiago M. Cardozo; Hans Lischka.
  DOI: 10.1021/jacs.2c10129 · Journal

• Encapsulation of Aromatic Guests in the Bisporphyrin Cavity of a Double-Stranded Spiroborate Helicate: Thermodynamic and Kinetic Studies and the Encapsulation Mechanism (2021) - The Journal of Organic Chemistry.
  Naoki Ousaka, Shinya Yamamoto, Hiroki Iida, Takuya Iwata, Shingo Ito, Rafael Souza, Yuh Hijikata, Stephan Irle, Eiji Yashima.
  DOI: 10.1021/acs.joc.1c01155 · Journal

Thesis

• Frozen Gaussian Wavepacket to Perform and Correct Nonadiabatic Mixed Quantum- Classical Dynamics (2024).
  Author: Rafael Souza Mattos · Supervisor: Mario Barbatti · PDF