![Foto de JESUS](/img/uploaded/3CACC8A2E9D80F60CB61CE5E9D79AA16.jpg)
JESUS
RODRIGUEZ OTERO
University professor
Publications (116) JESUS RODRIGUEZ OTERO publications
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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Electrostatic penetration effects stand at the heart of aromatic π interactions
Physical Chemistry Chemical Physics, Vol. 24, Núm. 15, pp. 8979-8991
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The PM6-FGC Method: Improved Corrections for Amines and Amides
Molecules, Vol. 27, Núm. 5
2020
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Curvature and size effects hinder halogen bonds with extended π systems
Physical Chemistry Chemical Physics, Vol. 22, Núm. 38, pp. 21988-22002
2019
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Size and shape effects on complexes of fullerenes with carbon nanorings: C 50 and C 76 as [10]CPP and [6]CPPA guests
Structural Chemistry, Vol. 30, Núm. 3, pp. 647-656
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Endohedral alkali cations promote charge transfer transitions in complexes of C60 with [10]cycloparaphenylenes
Physical chemistry chemical physics : PCCP, Vol. 21, Núm. 30, pp. 16665-16675
2018
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Assessment of electronic transitions involving intermolecular charge transfer in complexes formed by fullerenes and donor-acceptor nanohoops
Physical Chemistry Chemical Physics, Vol. 20, Núm. 44, pp. 27791-27803
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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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Fullerene size controls the selective complexation of [11]CPP with pristine and endohedral fullerenes
Physical Chemistry Chemical Physics, Vol. 20, Núm. 16, pp. 11347-11358
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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
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On the Nature of σ-σ, σ-π, and π-π Stacking in Extended Systems
ACS Omega, Vol. 3, Núm. 8, pp. 9348-9359
2017
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A theoretical study of complexes between fullerenes and concave receptors with interest in photovoltaics
Physical Chemistry Chemical Physics, Vol. 19, Núm. 39, pp. 26787-26798
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A theoretical study of complexes formed between cations and curved aromatic systems: Electrostatics does not always control cation-π interaction
Physical Chemistry Chemical Physics, Vol. 19, Núm. 16, pp. 10543-10553
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σ-σ, σ-π, and π-π Stacking Interactions between Six-Membered Cyclic Systems. Dispersion Dominates and Electrostatics Commands
ChemistrySelect, Vol. 2, Núm. 18, pp. 5157-5166
2016
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A through-space description of substituent effects leads to inaccurate molecular electrostatic potentials and cation ⋯ π interactions in extended aromatic systems
Physical Chemistry Chemical Physics, Vol. 18, Núm. 20, pp. 13750-13753
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Carbon-nanorings ([10]cpp and [6]cppa) as fullerene (C60and C70) receptors: A comprehensive dispersion-corrected DFT study
Physical Chemistry Chemical Physics, Vol. 18, pp. 31670-31679
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Comment on "theoretical studies on a carbonaceous molecular bearing: Association thermodynamics and dual-mode rolling dynamics" by H. Isobe, K. Nakamura, S. Hitosugi, S. Sato, H. Tokoyama, H. Yamakado, K. Ohno and H. Kono, Chem. Sci., 2015, 6, 2746
Chemical Science, Vol. 7, Núm. 4, pp. 2924-2928
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Evolution of phospholipid contents during the production of quark cheese from buttermilk
Journal of Dairy Science, Vol. 99, Núm. 6, pp. 4154-4159
2015
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Fullerene recognition with molecular tweezers made up of efficient buckybowls: A dispersion-corrected DFT study
Physical Chemistry Chemical Physics, Vol. 17, Núm. 20, pp. 13206-13214
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Milk phospholipids: Organic milk and milk rich in conjugated linoleic acid compared with conventional milk
Journal of Dairy Science, Vol. 98, Núm. 1, pp. 9-14