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Journal of Chemical Theory and Computation|June 25, 2025
Exploring the Design Space of Machine Learning Models for Quantum Chemistry with a Fully Differentiable FrameworkDivya Suman, Jigyasa Nigam, Sandra Saade, et al.Journal of the American Chemical Society|December 18, 2019
Substituent Effects on Photochemistry of Anthracene-Phenol-Pyridine Triads Revealed by Multireference CalculationsElvira R Sayfutyarova, Sharon Hammes-SchifferThe Journal of Physical Chemistry Letters|August 14, 2020
Excited State Molecular Dynamics of Photoinduced Proton-Coupled Electron Transfer in Anthracene-Phenol-Pyridine TriadsElvira R Sayfutyarova, Sharon Hammes-SchifferJournal of Chemical Theory and Computation|January 29, 2019
Constructing Molecular π-Orbital Active Spaces for Multireference Calculations of Conjugated SystemsElvira R Sayfutyarova, Sharon Hammes-SchifferThe Journal of Chemical Physics|September 13, 2024
Correlation functions from tensor network influence functionals: The case of the spin-boson modelHaimi Nguyen, Nathan Ng, Lachlan P Lindoy, et al.The Journal of Physical Chemistry Letters|November 19, 2025
Accurate Crystal Field Hamiltonians of Single-Ion Magnets at Mean-Field CostLinqing Peng, Shuanglong Liu, Xing Zhang, et al.Journal of Chemical Theory and Computation|August 28, 2025
Noneigenstate Ab Initio Density Matrix Downfolding for Constructing Model Hamiltonians in Quantum ChemistryDavid Wilian Oliveira de Sousa, Elvira R SayfutyarovaJournal of the American Chemical Society|June 26, 2025
A 54.6 GHz Clock Transition in Ho3+ Electron Spin Qubits Assembled into a Metal-Organic FrameworkMiguel Gakiya-Teruya, Robert Stewart, Linqing Peng, et al.The Journal of Chemical Physics|July 24, 2023
Assessment of DFT functionals for a minimal nitrogenase [Fe(SH)4H]- model employing state-of-the-art ab initio methodsVictor P Vysotskiy, Magne Torbjörnsson, Hao Jiang, et al.Journal of the American Chemical Society|August 30, 2019
Strategies for Enhancing the Rate Constant of C-H Bond Cleavage by Concerted Proton-Coupled Electron TransferElvira R Sayfutyarova, Yan-Choi Lam, Sharon Hammes-SchifferPageof 15