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Journal of Chemical Theory and Computation|April 9, 2025
Non-Hermitian Hamiltonian Approach for Two-Dimensional Coherent Spectra of Driven SystemsHao-Yue Zhang, Yi-Xuan Yao, Bin-Yao Huang, et al.Journal of Chemical Theory and Computation|April 8, 2025
Reconstruction of the On-Top Two-Electron Density from Natural Orbitals and Their Occupation NumbersJerzy Cioslowski, Krzysztof StrasburgerJournal of Chemical Theory and Computation|April 8, 2025
PyCPET─Computing Heterogeneous 3D Protein Electric Fields and Their DynamicsPujan Ajmera, Santiago Vargas, Shobhit S Chaturvedi, et al.Journal of Chemical Theory and Computation|April 8, 2025
Bridging the Gap between Transformer-Based Neural Networks and Tensor Networks for Quantum ChemistryBowen Kan, Yingqi Tian, Yangjun Wu, et al.Journal of Chemical Theory and Computation|April 5, 2025
Persistent Directed Flag Laplacian (PDFL)-Based Machine Learning for Protein-Ligand Binding Affinity PredictionMushal Zia, Benjamin Jones, Hongsong Feng, et al.Journal of Chemical Theory and Computation|April 2, 2025
Quantum Circuit and Mapping Algorithms for Wavepacket Dynamics: Case Study of Anharmonic Hydrogen Bonds in Protonated and Hydroxide Water ClustersDebadrita Saha, Philip Richerme, Srinivasan S IyengarJournal of Chemical Theory and Computation|April 2, 2025
Nuclear-Electronic Orbital Multireference Configuration Interaction for Ground and Excited Vibronic States and Fundamental Insights into Multicomponent Basis SetsChristopher L Malbon, Sharon Hammes-SchifferJournal of Chemical Theory and Computation|April 2, 2025
Improving pKa Predictions with Reparameterized Force Fields and Free Energy CalculationsCarter J Wilson, Vytautas Gapsys, Bert L de GrootJournal of Chemical Theory and Computation|April 2, 2025
Interexcited State Photophysics II: A Qualitative Excited State Dynamics Model from First-PrinciplesAnjay Manian, Jessica M de la Perrelle, Rohan J Hudson, et al.Journal of Chemical Theory and Computation|April 2, 2025
Stochastically Bundled Dissipators for the Quantum Master EquationSayak Adhikari, Roi BaerPageof 1,126