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Journal of Chemical Theory and Computation|February 4, 2025
Influence of Media Disorder on DNA Melting: A Monte Carlo StudyDebjyoti MajumdarJournal of Chemical Theory and Computation|February 4, 2025
Finite-Size Effects in Periodic EOM-CCSD for Ionization Energies and Electron Affinities: Convergence Rate and Extrapolation to the Thermodynamic LimitEvgeny Moerman, Alejandro Gallo, Andreas Irmler, et al.Journal of Chemical Theory and Computation|February 4, 2025
Exploring Intrinsic Bond Properties with the Fukui Matrix from Conceptual Density Matrix Functional TheoryBin Wang, Paul Geerlings, Farnaz Heidar-Zadeh, et al.Journal of Chemical Theory and Computation|February 16, 2025
Energy Landscapes for the Unitary Coupled Cluster AnsatzChoy Boy, Maria-Andreea Filip, David J WalesJournal of Chemical Theory and Computation|February 14, 2025
Nonbonded Force Field Parameters Derived from Atoms-in-Molecules Methods Reproduce Interactions in Proteins from First-PrinciplesCarlos Castillo-Orellana, Farnaz Heidar-Zadeh, Esteban Vöhringer-MartinezJournal of Chemical Theory and Computation|January 30, 2025
PiNN: Equivariant Neural Network Suite for Modeling Electrochemical SystemsJichen Li, Lisanne Knijff, Zhan-Yun Zhang, et al.Journal of Chemical Theory and Computation|January 30, 2025
Reliable Diradical Characterization via Precise Singlet-Triplet Gap Calculations: Application to Thiele, Chichibabin, and Müller Analogous DiradicalsQi Sun, Jean-Luc Brédas, Hong LiJournal of Chemical Theory and Computation|March 14, 2025
Fine-Tuning Graph Neural Networks via Active Learning: Unlocking the Potential of Graph Neural Networks Trained on Nonaqueous Systems for Aqueous CO2 ReductionZihao Jiao, Yu Mao, Ruihu Lu, et al.Journal of Chemical Theory and Computation|March 14, 2025
A General Formalism of Excitation-Dependent Luminescence Properties in Triplet-Triplet Annihilation SystemsWenwan Zeng, Yincheng Zhang, Hao Chen, et al.Journal of Chemical Theory and Computation|February 27, 2025
Neural-Network-Based Selective Configuration Interaction Approach to Molecular Electronic StructureYorick L A Schmerwitz, Louis Thirion, Gianluca Levi, et al.Pageof 1,140