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Journal of Chemical Theory and Computation|October 27, 2020
Biased Spin-State Energetics of Fe(II) Molecular Complexes within Density-Functional Theory and the Linear-Response Hubbard U CorrectionLorenzo A Mariano, Bess Vlaisavljevich, Roberta PoloniJournal of Chemical Theory and Computation|December 28, 2023
Spin-Vibronic Dynamics in Open-Shell Systems beyond the Spin Hamiltonian FormalismLorenzo A Mariano, Sourav Mondal, Alessandro LunghiJournal of Chemical Theory and Computation|April 8, 2021
Improved Spin-State Energy Differences of Fe(II) Molecular and Crystalline Complexes via the Hubbard U-Corrected DensityLorenzo A Mariano, Bess Vlaisavljevich, Roberta PoloniJournal of Chemical Theory and Computation|March 12, 2025
Role of Electron Correlation beyond the Active Space in Achieving Quantitative Predictions of Spin-Phonon RelaxationSoumi Haldar, Lorenzo A Mariano, Alessandro Lunghi, et al.JACS Au|August 29, 2025
Generating New Coordination Compounds via Multireference Simulations, Genetic Algorithms, and Machine Learning: The Case of Co(II) and Dy(III) Molecular MagnetsLion Frangoulis, Zahra Khatibi, Lorenzo A Mariano, et al.Journal of the American Chemical Society|November 27, 2024
Charting Regions of Cobalt's Chemical Space with Maximally Large Magnetic Anisotropy: A Computational High-Throughput StudyLorenzo A Mariano, Vu Ha Anh Nguyen, Valerio Briganti, et al.Chemical Science|June 20, 2025
The mechanism of spin-phonon relaxation in endohedral metallofullerene single molecule magnetsTanu Sharma, Rupesh Kumar Tiwari, Sourav Dey, et al.Journal of the American Chemical Society|November 10, 2025
Chiral Dysprosium-[7]Helicene Macrocycles Showing Record Single-Molecule Magnet Properties in the Lanthanide-Helicene FamilyZhenhua Zhu, Tingting Wang, Lorenzo A Mariano, et al.Journal of the American Chemical Society|April 16, 2026
Supramolecular Interactions Modulate Raman Relaxation in D5h Symmetric Dy(III) Single-Molecule Magnets Opening the Magnetic Hysteresis up to 50 KQian-Cheng Luo, Lorenzo A Mariano, Wen-Jie Xu, et al.Science Advances|February 12, 2025
The role of electronic excited states in the spin-lattice relaxation of spin-1/2 moleculesLorenzo A Mariano, Vu Ha Anh Nguyen, Jonatan B Petersen, et al.Pageof 1