ENRIQUE MANUEL
CABALEIRO LAGO
Catedrático de universidade
BERTA
FERNANDEZ RODRIGUEZ
Catedrática de universidade
Publicacións nas que colabora con BERTA FERNANDEZ RODRIGUEZ (5)
2023
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Functional group corrections to the GFN2-xTB and PM6 semiempirical methods for noncovalent interactions in alkanes and alkenes
Journal of Chemical Physics, Vol. 158, Núm. 12
2022
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The PM6-FGC Method: Improved Corrections for Amines and Amides
Molecules, Vol. 27, Núm. 5
2021
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New Approach for Correcting Noncovalent Interactions in Semiempirical Quantum Mechanical Methods: The Importance of Multiple-Orientation Sampling
Journal of Chemical Theory and Computation, Vol. 17, Núm. 9, pp. 5556-5567
2018
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Dissecting the concave–convex π-π interaction in corannulene and sumanene dimers: SAPT(DFT) analysis and performance of DFT dispersion-corrected methods
Journal of Computational Chemistry, Vol. 39, Núm. 2, pp. 93-104
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Influence of Multiple Conformations and Paths on Rate Constants and Product Branching Ratios. Thermal Decomposition of 1-Propanol Radicals
Journal of Physical Chemistry A, Vol. 122, Núm. 21, pp. 4790-4800