Quantum simulations of neutral water clusters and singly-charged water cluster anions.

@article{Gijn2022QuantumSO,
  title={Quantum simulations of neutral water clusters and singly-charged water cluster anions.},
  author={Alfonso Gij{\'o}n and E R Hern{\'a}ndez},
  journal={Physical chemistry chemical physics : PCCP},
  year={2022}
}
We report a computational study of the structural and energetic properties of water clusters and singly-charged water cluster anions containing from 20 to 573 water molecules. We have used both a classical and a quantum description of the molecular degrees of freedom. Water intra and inter-molecular interactions have been modelled through the SPC/F model, while the water-excess electron interaction has been described via the well-known Turi-Borgis potential. We find that in general the quantum… 

References

SHOWING 1-10 OF 47 REFERENCES

Molecular Physics 106

  • 2183
  • 2008

Chem.

  • Catalysis from A to Z
  • 2020

THE JOURNAL OF PHYSICAL CHEMISTRY B

  • Physics, Chemistry
: The hydrated electron  the species that results from the addition of a single excess electron to liquid water  has been the focus of much interest both because of its role in radiation chemistry

Living Journal of Computational Molecular Science

  • Biology

Bulletin of the Korean Chemical Society

Statistical Mechanics: Theory and Molecular Simulation

1. Introduction 2. Classical Mechanics 3. Theoretical Foundations of Classical Statistical Mechanics 4. The Microcanonical Ensemble and Introduction to Molecular Dynamics 5. The Canonical Ensemble 6.

Computer modelling of fluids polymers and solids

1. An Introduction to Computer Modelling of Condensed Matter.- 2. Towards Realistic Model Intermolecular Potentials.- 3. Molecular Dynamics.- 4. Monte Carlo Simulations.- 5. Non-Equilibrium

“A and B”:

Direct fabrication of large micropatterned single crystals. p1205 21 Feb 2003. (news): Academy plucks best biophysicists from a sea of mediocrity. p994 14 Feb 2003.

The Fastest Fourier Transform in the West

TLDR
FFTW is typically faster than all other publicly available DFT software, including the well-known FFTPACK and the code from Numerical Recipes, and is competitive with or better than proprietary, highly-tuned codes such as Sun's PerformanceLibrary and IBM'sESSL library.

The Journal of Chemical Physics 104

  • 5579
  • 1996