Vol. 7 No. 2 (2025)
open access
Published:
2025-09-08
Articles
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Quantum Dynamics of Water from Møller-Plesset Perturbation Theory via a Neural Network Potential
[An open-access article; the PDF is free to any online user.] -
Insights into the Chalcogen Bonding Catalysis on the ${\rm CO}_2$ Fixation with Styrene Oxide
[An open-access article; the PDF is free to any online user.] -
Mechanistic Insights into the Pd-Catalyzed Carbonylation of Alkynol for $α$-Methylene-$β$-Lactone Formation
[An open-access article; the PDF is free to any online user.] -
Unraveling the Impact of Non-Covalent Interactions and Different Donor Moieties on Charge Transport in DPPT-Based Polymers
[An open-access article; the PDF is free to any online user.] -
Evaluation of Phase Networks in Transformer-Based Neural Network Quantum States
[An open-access article; the PDF is free to any online user.] -
Molecular Insight into Energy Loss in Organic Solar Cells
[An open-access article; the PDF is free to any online user.] -
Two-Dimensional Convolutional Neural Networks for Predicting Non-Markovian Quantum Dissipative Dynamics
[An open-access article; the PDF is free to any online user.] -
DFT Study on the Mechanism of Water Oxidation Catalyzed by a Mononuclear Copper Complex
[An open-access article; the PDF is free to any online user.] -
Benchmarking Universal Machine Learning Force Fields with Hydrogen-Bonding Cooperativity
[An open-access article; the PDF is free to any online user.] -
Energy Near-Degeneracy Driven Covalency Analyzed by a Two-Electron Two-Orbital Model
[An open-access article; the PDF is free to any online user.]