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Solvation free energies from neural thermodynamic integration
Journal of Chemical Physics
2025-03-27
Investigating surface recombination velocity and bulk carrier lifetime in lithium tantalate using micro-photoconductance decay techniques
Chemical Physics Letters
2025-03-27
Spin-Free Exact Two-Component Linear Response Coupled Cluster Theory for the Estimation of Frequency-Dependent Second-Order Properties
Journal of Physical Chemistry A
2025-03-29
Perspectives on the Dynamic Nuclear Polarization Mechanisms of Monoradicals: Overhauser Effect or Thermal Mixing?
Journal of Physical Chemistry Letters
2025-03-31
Atomic Radii Derived From the Expectation Value r4$$ \left\langle {r}^4\right\rangle $$
International Journal of Quantum Chemistry
2025-03-27
An Investigation of Physics Informed Neural Networks to Solve the Poisson–Boltzmann Equation in Molecular Electrostatics
Journal of Chemical Theory and Computation
2025-03-30
Facile synthesis of MOFs derived TiO2/ZnO porous composite materials for enhanced ammonia sensing properties at room temperature
Chemical Physics Letters
2025-03-27
Suppressing Halide Segregation in Wide‐Bandgap Perovskite Absorbers by Transamination of Formamidinium
ChemPhysChem
2025-03-30
Transferability Across Different Molecular Systems and Levels of Theory with the Data-Driven Coupled-Cluster Scheme
Journal of Physical Chemistry A
2025-03-29
Slow dynamical modes from static averages
Journal of Chemical Physics
2025-03-27
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