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Potential energy surfaces Chemical Compounds
Molecules Chemical Compounds
potential energy Physics & Astronomy
molecules Physics & Astronomy
eigenvectors Physics & Astronomy
Hydrogen Chemical Compounds
clathrates Physics & Astronomy
Inelastic neutron scattering Chemical Compounds

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Research Output 1980 2018

  • 121 Article
  • 4 Chapter (peer-reviewed)
  • 2 Conference contribution
  • 1 Book
Reheat cycle
Quantum theory
Potential energy
quantum theory
Molecular dynamics

The effect of the condensed-phase environment on the vibrational frequency shift of a hydrogen molecule inside clathrate hydrates

Powers, A., Scribano, Y., Lauvergnat, D., Mebe, E., Benoit, D. M. & Bačić, Z. Apr 14 2018 In : Journal of Chemical Physics. 148, 14, 144304

Research output: Contribution to journalArticle

Intake systems
clathrates
Vibrational spectra
Hydrates
hydrates

Accurate quantum calculations of translation-rotation eigenstates in electric-dipole-coupled H2O@C60 assemblies

Felker, P. M. & Bačić, Z. Jan 9 2017 (Accepted/In press) In : Chemical Physics Letters.

Research output: Contribution to journalArticle

electric dipoles
assemblies
eigenvectors
dipoles
Hamiltonians
Dimers
electric dipoles
eigenvectors
dimers
dipoles

Explaining the symmetry breaking observed in the endofullerenes H2@C60, HF@C60, and H2O@C60

Felker, P. M., Vlček, V., Hietanen, I., Fitzgerald, S., Neuhauser, D. & Bačić, Z. Jan 1 2017 In : Physical Chemistry Chemical Physics. 19, 46, p. 31274-31283 10 p.

Research output: Contribution to journalArticle

broken symmetry
Fullerenes
Molecules
fullerenes
molecules