Search Results - "Morera-Boado, Cercis"

Mary Lea Heger and the Century-old DIBs Mystery That Still Puzzles Astronomers.

Authors: Harriott, Tina A. Morera-Boado, Cercis Seuret, Halis et al.

Source: Journal of the Royal Astronomical Society of Canada. Dec2025, Vol. 119 Issue 6, p219-223. 5p.

Stability Analysis of Pyridine Complexes with Homo‐ and Heterometallic (Cu, Ag, Au) Dimers: A Perspective From SAPT.

Authors: Morera‐Boado, Cercis Seuret‐Hernández, Halis Yenis

Source: International Journal of Quantum Chemistry. 9/5/2025, Vol. 125 Issue 17, p1-14. 14p.

Subjects: Precious metals, SERS spectroscopy, Bond energy (Chemistry), Coordination compounds, Metal complexes, Equilibrium, Intermolecular forces

Potential vibrational modes tied to diffuse interstellar bands.

Authors: Majaess, Daniel Seuret, Halis Harriott, Tina A et al.

Source: Monthly Notices of the Royal Astronomical Society; Jun2025, Vol. 539 Issue 4, p3489-3492, 4p

Electronic structure and charge compensation in AuxAg25-xSR18¹⁻ (x = 0, 12, 13, 25), AuAg12Au12SR18¹⁻, and AgAu12Ag12SR18¹⁻ clusters

Authors: Morera-Boado, Cercis Hidalgo, Francisco Zarmiento-García, Rubí et al.

Source: Journal of Nanoparticle Research. Dec2021, Vol. 23 Issue 12, p1-14. 14p.

Strengthening the link between fullerenes and a subset of diffuse interstellar bands.

Authors: Majaess, Daniel Harriott, Tina A Seuret, Halis et al.

Source: Monthly Notices of the Royal Astronomical Society; Apr2025, Vol. 538 Issue 4, p2392-2395, 4p

Interaction energy of Cl2 and Br2 with H2O: Exchange, dispersion and density the crucial ingredients.

Authors: Morera‐Boado, Cercis Bernal‐Uruchurtu, Margarita I.

Source: Journal of Computational Chemistry. 4/15/2023, Vol. 44 Issue 10, p1073-1087. 15p.

Subjects: Density functional theory, Condensed matter, Dispersion (Chemistry), Functionals, Chalcogens, Model theory

Interaction energy of Cl2 and Br2 with H2O: Exchange, dispersion and density the crucial ingredients.

Authors: Morera‐Boado, Cercis Bernal‐Uruchurtu, Margarita I.

Source: Journal of Computational Chemistry; 4/15/2023, Vol. 44 Issue 10, p1073-1087, 15p

Removal of polycyclic aromatic hydrocarbons from water by sugarcane bagasse: explanation of the possible adsorption mechanism by theoretical calculations.

Authors: López-Márquez, Rebecca Saldarriaga-Noreña, Hugo Morera-Boado, Cercis et al.

Source: International Journal of Phytoremediation. 2025, Vol. 27 Issue 13, p1976-1988. 13p.

Subjects: Polycyclic aromatic hydrocarbons, Adsorption (Chemistry), Lignin structure, Environmental remediation, Agricultural wastes, Mathematical models, Computational chemistry

Theoretical Study on the Mechanism of the Thermal Retro-Cycloaddition of Isoxazolinofullerenes.

Authors: Morera-Boado, Cercis Martínez González, Marco Miranda-Quintana, Ramón A. et al.

Source: Journal of Physical Chemistry A. Nov2016, Vol. 120 Issue 44, p8830-8842. 13p.

Subjects: Ring formation (Chemistry), Fullerene polymers, Maleic anhydride, Isoxazoline, Nitrile oxides

Pyrrolyl-Silicon Compounds as Precursors for Donor-Acceptor Systems Stabilized by Noncovalent Interactions.

Authors: González-Santana, Susana Morera-Boado, Cercis Montero-Cabrera, Luis A. et al.

Source: Journal of Physical Chemistry A. Jul2015, Vol. 119 Issue 27, p7038-7051. 14p.

Subjects: Silicon compounds, Chemical precursors, Chemical stability, Molecular interactions, Substituents (Chemistry), Chemical structure

Validation of performances of some semiempirical Hamiltonians for predicting molecular structure calculation of natural brassinosteroids: Towards understanding their biological activity by electron exchange effects

Authors: Morera-Boado, Cercis Alonso-Becerra, Esther Montero-Cabrera, Luis A. et al.

Source: Journal of Molecular Structure: THEOCHEM. Oct2007, Vol. 819 Issue 1-3, p109-120. 12p.

Subjects: Molecular structure, Chemistry, Chemical structure, Physical sciences

Interaction of brassinolide with essential amino acid residues: A theoretical approach

Authors: Morera-Boado, Cercis Mora-Diez, Nelaine Montero-Cabrera, Luis A. et al.

Source: Journal of Molecular Graphics & Modelling. Apr2010, Vol. 28 Issue 7, p604-611. 8p.

Subjects: Brassinolide, Amino acids, Brassinosteroids, Hypersurfaces, Density functionals, Mathematical optimization, Molecule-molecule collisions

Dumbbell-Type Fullerene-Steroid Hybrids: A Join Experimental and Theoretical Investigation for Conformational, Configurational, and Circular Dichroism Assignments.

Authors: Ruíz, Alberto Morera-Boado, Cercis Almagro, Luis et al.

Source: Journal of Organic Chemistry. 4/18/2014, Vol. 79 Issue 8, p3473-3486. 14p.

Subjects: Fullerenes, Steroids, Dichroism, Ring formation (Chemistry), Cyclopropanation

A theoretical approach to the solvation of brassinosteroids

Authors: Morera-Boado, Cercis Alonso-Becerra, Esther González-Jonte, Raúl et al.

Source: Journal of Molecular Graphics & Modelling. Jan2009, Vol. 27 Issue 5, p600-610. 11p.

Subjects: Brassinosteroids, Density functionals, Mathematical transformations, Solvation

Electron density analysis of 1-butyl-3-methylimidazolium chloride ionic liquid.

Authors: Olmo, Lourdes Morera-Boado, Cercis López, Rafael et al.

Source: Journal of Molecular Modeling. Jun2014, Vol. 20 Issue 6, p1-10. 10p.

A DFT study of the adsorption and surface enhanced Raman spectroscopy of pyridine on Au20, Ag20, and bimetallic Ag8Au12 clusters.

Authors: Seuret-Hernández, Halis Yenis Gamboa-Suaréz, Antonio Morera-Boado, Cercis

Source: Journal of Molecular Graphics & Modelling; Sep2022, Vol. 115, pN.PAG-N.PAG, 1p

Unusual hydrogen bond patterns contributing to supramolecular assembly: conformational study, Hirshfeld surface analysis and density functional calculations of a new steroid derivative.

Authors: Ruiz, Alberto Pérez, Hiram Morera-Boado, Cercis et al.

Source: CrystEngComm. 2014, Vol. 16 Issue 33, p7802-7814. 13p.

Subjects: Hydrogen bonding, Supramolecular chemistry, Conformational analysis, Density functional theory, Chemical research

Adsorptive removal of carbamazepine and paracetamol using sugarcane bagasse-derived activated carbon: Experimental optimization and mechanistic insights.

Authors: Márquez, Rebecca-Alejandra López Saldarriaga-Noreña, Hugo Betancourt, María Luisa García et al.

Source: Separation & Purification Technology. Feb2026:Part 2, Vol. 380, pN.PAG-N.PAG. 1p.

Vetting molecular candidates posited for the first diffuse interstellar bands (5780 and 5797 Å): a quantum chemical study.

Authors: Seuret H Sullivan AD Morera-Boado C et al.

Source: Physical chemistry chemical physics : PCCP [Phys Chem Chem Phys] 2025 Jun 18; Vol. 27 (24), pp. 12666-12674. Date of Electronic Publication: 2025 Jun 18.

Publication Type: Journal Article

Journal Info: Publisher: Royal Society of Chemistry Country of Publication: England NLM ID: 100888160 Publication Model: Electronic Cited Medium: Internet ISSN: 1463-9084 (Electronic) Linking ISSN: 14639076 NLM ISO Abbreviation: Phys Chem Chem Phys Subsets: MEDLINE; PubMed not MEDLINE

DFT Study of the Adsorption and SERS of Pyridine on M10N10 (M, N = Cu, Ag) Tetrahedral Clusters.

Authors: Seuret-Hernández HY Morera-Boado C

Source: The journal of physical chemistry. A [J Phys Chem A] 2023 Aug 17; Vol. 127 (32), pp. 6697-6710. Date of Electronic Publication: 2023 Aug 03.

Publication Type: Journal Article

Journal Info: Publisher: American Chemical Society Country of Publication: United States NLM ID: 9890903 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1520-5215 (Electronic) Linking ISSN: 10895639 NLM ISO Abbreviation: J Phys Chem A Subsets: MEDLINE; PubMed not MEDLINE