Sistemas supramoleculares, nanobiomimética e biofísica molecular
SupraNanoBioMol
BERTA
FERNANDEZ RODRIGUEZ
Catedrática de universidade
Publicacións nas que colabora con BERTA FERNANDEZ RODRIGUEZ (8)
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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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
1992
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A theoretical study of 1-amino-3-butene and 3-butene-1-thiol
Structural Chemistry, Vol. 3, Núm. 4, pp. 225-229
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Theoretical study of some nitriles: Intramolecular hydrogen bonds and anomeric effect
Journal of Computational Chemistry, Vol. 13, Núm. 6, pp. 722-729
1990
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Ab initio gradient conformational analysis of polyazocyclohexanes:1,4-diazocyclohexane, 1,3-diazocyclohexane and 1,3,5-triazocyclohexane
Journal of Molecular Structure: THEOCHEM, Vol. 205, Núm. C, pp. 223-234
1989
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Study of the geometric trends and rotational constants of 1-fluoro-2-propanol and 2-fluoropropanol by Ab Initio calculations
Tetrahedron Computer Methodology, Vol. 2, Núm. 2, pp. 85-92