المؤلفون: Raúl Alvarado, Nicolás Otero, Marcos Mandado, Nicolás Ramos-Berdullas

المصدر: Chemosensors, Vol 11, Iss 5, p 266 (2023)

مصطلحات موضوعية: dioxins, POPs, h-BNC, graphene, white graphene, SERS, Biochemistry, QD415-436

وصف الملف: electronic resource

Relation: https://www.mdpi.com/2227-9040/11/5/266; https://doaj.org/toc/2227-9040

URL الوصول: https://doaj.org/article/601bb01ab9f045dabeda36531fe0e8d6

المؤلفون: Raúl Alvarado, Gustavo Cárdenas, Juan J. Nogueira, Nicolás Ramos-Berdullas, Marcos Mandado

المصدر: Membranes, Vol 13, Iss 1, p 28 (2022)

مصطلحات موضوعية: dioxins, lipid membranes, molecular dynamics, QM/MM, EDA, Chemical technology, TP1-1185, Chemical engineering, TP155-156

وصف الملف: electronic resource

Relation: https://www.mdpi.com/2077-0375/13/1/28; https://doaj.org/toc/2077-0375

URL الوصول: https://doaj.org/article/50602404ad6e45348ebd2b2fb5339183

المؤلفون: Sara Gil-Guerrero, Nicolás Otero, Marta Queizán, Marcos Mandado Alonso

المصدر: Sensors, Vol 19, Iss 8, p 1896 (2019)

مصطلحات موضوعية: SERS, SEHRS, h-BNC, graphene, polarizability, hyperpolarizability, quantum modelling, Chemical technology, TP1-1185

وصف الملف: electronic resource

Relation: https://www.mdpi.com/1424-8220/19/8/1896; https://doaj.org/toc/1424-8220

URL الوصول: https://doaj.org/article/2e3e9e7d3ad146e9892013ad409448e7

المؤلفون: Mauro Marongiu, Tracy Ha, Sara Gil-Guerrero, Kavita Garg, Marcos Mandado, Manuel Melle-Franco, Ismael Diez-Perez, Aurelio Mateo-Alonso

مصطلحات موضوعية: Medicine, Biotechnology, Computational Biology, Biological Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, Information Systems not elsewhere classified, unique electrical properties, two metal electrodes, terminal groups allow, range conductance owing, range charge transport, diamino anchoring groups, charge transport properties, scanning tunneling microscope, electron tunneling, systems characterized, synthetic approach, prepare n, molecular wires, molecular electronics, junction measurements, graphene nanoribbons, doped pyrene, based break, attractive platform

Relation: https://figshare.com/articles/journal_contribution/Molecular_Graphene_Nanoribbon_Junctions/25134726

الاتاحة: https://doi.org/10.1021/jacs.3c11340.s001
https://figshare.com/articles/journal_contribution/Molecular_Graphene_Nanoribbon_Junctions/25134726

المؤلفون: Álvaro Pérez-Barcia (11422124), Ángeles Peña-Gallego (2413222), Marcos Mandado (1951876)

مصطلحات موضوعية: Biophysics, Biochemistry, Cell Biology, Molecular Biology, Physiology, Infectious Diseases, Computational Biology, Biological Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, Physical Sciences not elsewhere classified, Information Systems not elsewhere classified, multicenter bonding control, barrierless pseudopericyclic mechanism, sigmatropic rearrangement herein, concerted reaction mechanisms, center electron delocalization, barrier pericyclic mechanism, sigmatropic rearrangements, sigmatropic reactions, withdrawing groups, strong electron, reaction path, qualitatively supported, progressively achieved, migrating group, latter calculated, group functionalization, good correlation, electron density, changes induced

Relation: https://figshare.com/articles/journal_contribution/Tracking_the_Transition_from_Pericyclic_to_Pseudopericyclic_Reaction_Mechanisms_Using_Multicenter_Electron_Delocalization_Analysis_The_1_3_Sigmatropic_Rearrangement/16607846

الاتاحة: https://doi.org/10.1021/acs.jpca.1c06620.s001

المؤلفون: Gustavo Cárdenas, Jesús Lucia‐Tamudo, Henar Mateo‐delaFuente, Vito F. Palmisano, Nuria Anguita‐Ortiz, Lorena Ruano, Álvaro Pérez‐Barcia, Sergio Díaz‐Tendero, Marcos Mandado, Juan J. Nogueira

المصدر: Journal of Computational Chemistry. 44:516-533

مصطلحات موضوعية: Computational Mathematics, General Chemistry

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::f3d095e5671a198a3f03431b2f03c90e
https://doi.org/10.1002/jcc.27018

المؤلفون: Lorena Ruano, Marcos Mandado, Juan J. Nogueira

المساهمون: UAM. Departamento de Química

مصطلحات موضوعية: Drug/protein interactions, Structure/energy relationship, Energy decomposition analysis, Química, Physical and Theoretical Chemistry, Electron density

وصف الملف: application/pdf

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::b84d18efcc97154f42109ab47b564a95
https://hdl.handle.net/10486/707534

المؤلفون: Raúl Alvarado, Nicolás Otero, Marcos Mandado, Nicolás Ramos-Berdullas

مصطلحات موضوعية: theoretical_chemistry_50

وصف الملف: application/pdf

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::90e5ead756a8153fda4432e1095e95ff
https://doi.org/10.20944/preprints202304.0044.v1

المؤلفون: Marcos Mandado, Juan J. Nogueira, Gustavo Cardenas, Álvaro Pérez-Barcia

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_________::5e10f4bbad4a89707100d5ecd1e9715b
https://doi.org/10.26434/chemrxiv-2022-8686w

المؤلفون: Jose M. Hermida-Ramón, Marcos Mandado, Marta Sánchez-Lozano, Marta Queizán

المصدر: Journal of Chemical Information and Modeling. 61:4455-4461

مصطلحات موضوعية: Anions, Hydrogen bond, Chemistry, General Chemical Engineering, Water, Ionic bonding, Hydrogen Bonding, General Chemistry, Library and Information Sciences, Computer Science Applications, Ion, chemistry.chemical_compound, Molecular dynamics, Covalent bond, Chemical physics, Bromide, Solvents, Thermodynamics, Molecule, 2307 Química Física, Chemical stability

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::a701d05a7828b49c55532c11015c4037
https://doi.org/10.1021/acs.jcim.1c00595

المؤلفون: Ana Moura, José Fajín, Marcos Mandado, Maria Cordeiro

المصدر: Catalysts; Volume 7; Issue 2; Pages: 47

مصطلحات موضوعية: direct methanol fuel cells, methanol decomposition, density functional theory, reaction mechanism, heterogeneous catalysis

وصف الملف: application/pdf

Relation: Catalytic Materials; https://dx.doi.org/10.3390/catal7020047

الاتاحة: https://doi.org/10.3390/catal7020047

المؤلفون: Marcos Mandado, Manuel Melle-Franco, Sara Gil-Guerrero, Ángeles Peña-Gallego

المصدر: Chemistry – A European Journal. 26:16138-16143

مصطلحات موضوعية: Spin states, 010405 organic chemistry, Chemistry, Organic Chemistry, Ab initio, Aromaticity, General Chemistry, 010402 general chemistry, 01 natural sciences, Catalysis, 0104 chemical sciences, symbols.namesake, Pauli exclusion principle, Chemical physics, symbols, Density functional theory, Complete active space

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::c5e622640ed9482fe2c2d9f63e1dde0a
https://doi.org/10.1002/chem.202003713

المؤلفون: Sara Gil-Guerrero, Ángeles Peña-Gallego, Marcos Mandado, Nicolás Otero

المصدر: The Journal of Physical Chemistry C. 124:17924-17931

مصطلحات موضوعية: Unimolecular rectifier, Rectifier, General Energy, Materials science, Atomic orbital, Rectification, Asymmetric distribution, Electron, Physical and Theoretical Chemistry, Deformation (meteorology), Molecular physics, Surfaces, Coatings and Films, Electronic, Optical and Magnetic Materials

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_________::0fd658537d7a88d1fb540fdd5a41f305
https://doi.org/10.1021/acs.jpcc.0c04219

المؤلفون: Gustavo Cárdenas, Jesús Lucia-Tamudo, Henar Mateo-delaFuente, Vito F. Palmisano, Nuria Anguita-Ortiz, Lorena Ruano, Álvaro Pérez-Barcia, Sergio Díaz-Tendero, Marcos Mandado, Juan Jose Nogueira

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_________::939cfa398e4c5a39ef7bd9afc085bc67
https://doi.org/10.26434/chemrxiv-2022-cncp2

المؤلفون: Ángeles Peña-Gallego, Álvaro Pérez-Barcia, Marcos Mandado

المصدر: Investigo. Repositorio Institucional de la Universidade de Vigo
Universidade de Vigo (UVigo)
The Journal of Physical Chemistry. a

مصطلحات موضوعية: chemistry.chemical_classification, Reaction mechanism, Pericyclic reaction, Electron density, Alkene, Concerted reaction, Sigmatropic reaction, Photochemistry, Acceptor, Article, chemistry, Atom, 2307 Química Física, Physical and Theoretical Chemistry

وصف الملف: application/pdf

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::0d75b8136a8625a552c721ea47ad9089
https://hdl.handle.net/11093/3109

المؤلفون: Ángeles Peña-Gallego, Marcos Mandado, Sara Gil-Guerrero

المصدر: The Journal of Physical Chemistry C. 124:1585-1593

مصطلحات موضوعية: Physics, Electron density, 02 engineering and technology, 010402 general chemistry, 021001 nanoscience & nanotechnology, 01 natural sciences, Molecular physics, 0104 chemical sciences, Surfaces, Coatings and Films, Electronic, Optical and Magnetic Materials, General Energy, Physical and Theoretical Chemistry, 0210 nano-technology, Quantum, Computer Science::Databases, Plasmon

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_________::1301adf5d75d3f164bc9724099c1c199
https://doi.org/10.1021/acs.jpcc.9b10206

المؤلفون: Marcos Mandado, Nicolás Ramos-Berdullas, Nicolás Otero

المصدر: Handbook of Graphene Set

مصطلحات موضوعية: symbols.namesake, Nanotube, Future perspective, Materials science, Fullerene, Graphene, law, Polarizability, symbols, Molecule, Nanotechnology, Raman spectroscopy, law.invention

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_________::9c704ed3f02851316ef393979e4f5931
https://doi.org/10.1002/9781119468455.ch100

المؤلفون: Marcos Mandado, Álvaro Pérez-Barcia, Gustavo Cárdenas, Juan J. Nogueira

مصطلحات موضوعية: Models, Molecular, Physics::Biological Physics, Materials science, Molecular Structure, Force field (physics), Bilayer, Intermolecular force, General Physics and Astronomy, Antineoplastic Agents, Interaction energy, Electron, QM/MM, symbols.namesake, Molecular dynamics, Membrane, Pauli exclusion principle, Chemical physics, Phosphatidylcholines, symbols, Quantum Theory, Physical and Theoretical Chemistry, Cisplatin, Lipid bilayer, Quantum, Mechanical energy

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::4a491eda0a4fcd40a097cd379a0d709e
https://doi.org/10.26434/chemrxiv-2021-45h42-v3

المؤلفون: Sonia Losada-Barreiro, Jose M. Hermida-Ramón, Marcos Mandado-Alonso, Ana M. Graña, Ángeles Peña-Gallego, Ricardo A. Mosquera

المصدر: EDULEARN Proceedings.

مصطلحات موضوعية: Political science, Pandemic, Mathematics education, Quantum chemistry

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_________::3f9110480edbe508cf981a96e96c4fae
https://doi.org/10.21125/edulearn.2021.0947

المؤلفون: Sara Gil-Guerrero, Ángeles Peña-Gallego, Marcos Mandado, Nicolás Ramos-Berdullas

المصدر: Physical chemistry chemical physics : PCCP. 23(8)

مصطلحات موضوعية: Physics, Spintronics, Spin polarization, Electronic correlation, Diradical, General Physics and Astronomy, Molecular electronics, Conductance, 02 engineering and technology, 010402 general chemistry, 021001 nanoscience & nanotechnology, 01 natural sciences, Molecular physics, 0104 chemical sciences, Atomic orbital, Density functional theory, Physics::Chemical Physics, Physical and Theoretical Chemistry, 0210 nano-technology

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::73b61da53107fd453786c0551c96fa38
https://pubmed.ncbi.nlm.nih.gov/33599227