Search papers, labs, and topics across Lattice.
Affiliation:
5
0
1
Achieving a mean absolute deviation of just 0.020 kcal/mol from the Skala reference value, this implementation sets a new standard for accuracy in density-functional theory simulations.
The UZH protocol transforms error analysis in CP2K into a constructive process, enabling the generation of validated parameter files that enhance simulation accuracy.
Finite-temperature X-ray absorption simulations unveil how solvent dynamics and structural disorder shape the electronic signatures of iron(II) photosensitizers.
Forget simple models – capturing the subtle dance of ions and water requires accounting for the hyperpolarizability-enhanced dipole-induced-dipole response.
A new force-matching protocol slashes the complexity of water model development, enabling more accurate and reproducible simulations by analytically eliminating linear parameters and using hybrid-functional forces.
