Química teórica e computacional
QTEC
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Technical University of Denmark
Kongens Lyngby, DinamarcaPublicacións en colaboración con investigadores/as de Technical University of Denmark (8)
2018
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Ab initio study of the CO-N2 complex: A new highly accurate intermolecular potential energy surface and rovibrational spectrum
Physical Chemistry Chemical Physics, Vol. 20, Núm. 18, pp. 12624-12634
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New Basis Set for the Evaluation of Specific Rotation in Flexible Biological Molecules in Solution
Journal of Physical Chemistry A, Vol. 122, Núm. 24, pp. 5477-5483
2016
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New basis set for the prediction of the specific rotation in flexible biological molecules
RSC Advances, Vol. 6, Núm. 24, pp. 19897-19902
2015
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Theoretical Study of the Pyridine-Helium van der Waals Complexes
Journal of Physical Chemistry A, Vol. 119, Núm. 44, pp. 10999-11006
2014
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Small and efficient basis sets for the evaluation of accurate interaction energies: Aromatic molecule-argon ground-state intermolecular potentials and rovibrational states
Journal of Physical Chemistry A, Vol. 118, Núm. 44, pp. 10288-10297
2013
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He-, Ne-, and Ar-phosgene intermolecular potential energy surfaces
Journal of Physical Chemistry A, Vol. 117, Núm. 18, pp. 3835-3843
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Refined ab initio intermolecular ground-state potential energy surface for the He-C 2H 2 van der Waals complex
Molecular Physics, Vol. 111, Núm. 9-11, pp. 1173-1177
2012
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Ab initio ground state phenylacetylene-argon intermolecular potential energy surface and rovibrational spectrum
Journal of Chemical Physics, Vol. 137, Núm. 7