المؤلفون: Francisca J. Benítez, Soledad Gutiérrez-Oliva, Bárbara Herrera, Alejandro Toro-Labbé

مصطلحات موضوعية: Biochemistry, Microbiology, Cell Biology, Genetics, Molecular Biology, Biotechnology, Immunology, Science Policy, Computational Biology, Chemical Sciences not elsewhere classified, Information Systems not elsewhere classified, stretching modes contribute, potential well hosting, associated computational tools, whose slopes indicate, different chemical environments, new concepts formulated, bond electronic flux, basis electronic activity, electronic activity, results indicate, electronic effects, chemical bonds, new finding, new descriptor, vibrational degrees, takes place, simultaneously accounts, selective control, representative molecules

Relation: https://figshare.com/articles/journal_contribution/Basis_Electronic_Activity_of_Molecular_Systems_A_Theory_of_Bond_Reactivity/25338513

الاتاحة: https://doi.org/10.1021/acs.jpca.4c00359.s002
https://figshare.com/articles/journal_contribution/Basis_Electronic_Activity_of_Molecular_Systems_A_Theory_of_Bond_Reactivity/25338513

المؤلفون: Nery Villegas-Escobar, Preston R. Hoobler, Alejandro Toro-Labbé, Henry F. Schaefer

المصدر: The Journal of Physical Chemistry A. 127:956-965

مصطلحات موضوعية: Physical and Theoretical Chemistry

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_________::488e95ebc8d70f15fe61f4ff018cab44
https://doi.org/10.1021/acs.jpca.2c08403

المؤلفون: Soledad Gutiérrez‐Oliva, Angie Carolay Forero‐Girón, Nery Villegas‐Escobar, Alejandro Toro‐Labbé

المصدر: Conceptual Density Functional Theory. :463-479

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_________::c1dc9d778d2f77a173dd4f1807bcac60
https://doi.org/10.1002/9783527829941.ch23

المؤلفون: Nery Villegas‐Escobar, Alejandro Toro‐Labbé, Henry F. Schaefer, III

Relation: https://repositorio.uc.cl/handle/11534/69724

الاتاحة: https://repositorio.uc.cl/handle/11534/69724
https://doi.org/10.1002/chem.202104120

المؤلفون: Preston R. Hoobler, Nery Villegas-Escobar, Justin M. Turney, Alejandro Toro-Labbé, Henry F. Schaefer, III

Relation: https://repositorio.uc.cl/handle/11534/67253

الاتاحة: https://repositorio.uc.cl/handle/11534/67253
https://doi.org/10.1021/acs.jpca.1c08918

المؤلفون: Jennifer Paola Hernández-Mancera, Ricardo Vivas-Reyes, Soledad Gutiérrez-Oliva, Barbara Herrera, Alejandro Toro-Labbé

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_________::ff1007c7b479bc6280372faa38428b48
https://doi.org/10.21203/rs.3.rs-2521535/v1

المؤلفون: Alejandro Toro-Labbé, Henry F. Schaefer, Nery Villegas-Escobar

المصدر: Chemistry – A European Journal. 27:17369-17378

مصطلحات موضوعية: Reaction mechanism, Ligand, Dimer, Organic Chemistry, General Chemistry, Oxidative addition, Catalysis, Transition state, chemistry.chemical_compound, Crystallography, Main group element, chemistry, Molecule, Carbenoid

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_________::1b813f8b9bc52a64282442fe51f5b11a
https://doi.org/10.1002/chem.202103082

المؤلفون: Alejandro Toro-Labbé, Soledad Gutiérrez-Oliva, Silvia Díaz

المصدر: Chemical Reactivity in Confined Systems

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_________::103c0c9ff9f87f7d1eb49ac7bca66050
https://doi.org/10.1002/9781119683353.ch5

المؤلفون: Angie Carolay Forero-Girón, Alejandro Toro-Labbé

المصدر: The journal of physical chemistry. A. 126(26)

مصطلحات موضوعية: Electron Transport, Norepinephrine, Dopamine, Physical and Theoretical Chemistry, Electronics, Hydrogen

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::da4243cd214af330d884b985287a083b
https://pubmed.ncbi.nlm.nih.gov/35748576

المؤلفون: Jennifer Paola Hernández Mancera, Francisco Núñez-Zarur, Alejandro Toro-Labbé, Soledad Gutiérrez-Oliva, Ricardo Vivas-Reyes

المصدر: Journal of Computational Chemistry. 41:2022-2032

مصطلحات موضوعية: education.field_of_study, Anthracene, Reaction mechanism, 010304 chemical physics, Population, Maleic anhydride, General Chemistry, Activation energy, 010402 general chemistry, 01 natural sciences, Bond order, 0104 chemical sciences, Computational Mathematics, chemistry.chemical_compound, chemistry, Computational chemistry, 0103 physical sciences, education, Diels–Alder reaction, Electronic density

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::7d305f43b9123b89769a6830a24589db
https://doi.org/10.1002/jcc.26360

المؤلفون: Alejandro Toro-Labbé, Daniela E. Ortega, Ricardo A. Matute

المصدر: The Journal of Physical Chemistry C. 124:8198-8209

مصطلحات موضوعية: Steric effects, Reaction mechanism, Chain propagation, Materials science, 02 engineering and technology, 010402 general chemistry, 021001 nanoscience & nanotechnology, Chain termination, 01 natural sciences, 0104 chemical sciences, Surfaces, Coatings and Films, Electronic, Optical and Magnetic Materials, General Energy, Cyclopentadienyl complex, Polymerization, Computational chemistry, Potential energy surface, Electronic effect, Physical and Theoretical Chemistry, 0210 nano-technology

وصف الملف: application/pdf

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::45ace673008968bc9a070050b69e7878
https://doi.org/10.1021/acs.jpcc.9b11615

المؤلفون: Ricardo Venegas, César Zúñiga, José H. Zagal, Alejandro Toro‐Labbé, José F. Marco, Nieves Menéndez, Karina Muñoz‐Becerra, Francisco J. Recio

المصدر: ChemElectroChem. 9

مصطلحات موضوعية: Electrochemistry, Catalysis

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_________::ab5bb98f30880a7fd9ad2961db74b0fd
https://doi.org/10.1002/celc.202200412

المؤلفون: Ricardo Venegas, César Zúñiga, José H. Zagal, Alejandro Toro‐Labbé, José F. Marco, Nieves Menéndez, Karina Muñoz‐Becerra, Francisco J. Recio

المساهمون: UAM. Departamento de Química Física Aplicada, Fondo Nacional de Desarrollo Científico y Tecnológico (Chile), Ministerio de Ciencia e Innovación (España), European Commission, Consejo Superior de Investigaciones Científicas (España)

المصدر: Biblos-e Archivo. Repositorio Institucional de la UAM
Universidad Camilo José Cela (UCJC)
Digital.CSIC. Repositorio Institucional del CSIC
instname

مصطلحات موضوعية: Pyrolyzed, Iron Carbides Mechanism, Pyrolyzed Electrocatalysts, Electrochemistry, Iron carbides mechanism, Física, Química, DFT, Oxygen Reduction Reaction, Catalysis, Oxygen reduction reaction

وصف الملف: application/pdf

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::7d449600233a6db6dd8706173382b65f
http://hdl.handle.net/10486/703088

المؤلفون: Sara Gómez, Natalia Rojas-Valencia, Alejandro Toro-Labbé, Albeiro Restrepo

المصدر: The Journal of Chemical Physics. 158:084109

مصطلحات موضوعية: General Physics and Astronomy, Physical and Theoretical Chemistry

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_________::a7446eb68eec842ef7077bfd57aa5e75
https://doi.org/10.1063/5.0133487

المؤلفون: Nery Villegas-Escobar, Alejandro Toro-Labbé, Henry F. Schaefer

المصدر: The Journal of Physical Chemistry A. 124:1121-1133

مصطلحات موضوعية: 010304 chemical physics, Chemistry, Hydride, Reaction intermediate, 010402 general chemistry, 01 natural sciences, Medicinal chemistry, 0104 chemical sciences, Catalysis, Hydroboration, chemistry.chemical_compound, Main group element, Catalytic cycle, 0103 physical sciences, Reactivity (chemistry), Physical and Theoretical Chemistry, Hydrometalation

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_________::6f92186b2a1f26678cc164f2745891f9
https://doi.org/10.1021/acs.jpca.9b11648

المؤلفون: Fabiane M. Nachtigall, Oleksandra S. Trofymchuk, Alejandro Toro-Labbé, Daniela E. Ortega, Rene S. Rojas, Leonardo S. Santos, Diego Cortés-Arriagada

المصدر: Polymer Chemistry. 11:6640-6649

مصطلحات موضوعية: inorganic chemicals, Coordination sphere, Polymers and Plastics, Hydride, Nickel hydride, Organic Chemistry, chemistry.chemical_element, Bioengineering, Branching (polymer chemistry), Biochemistry, Catalysis, Linear low-density polyethylene, Nickel, chemistry, Chain walking, Polymer chemistry

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_________::9b8f303a8ca214eaa2c1ed27b7bbb798
https://doi.org/10.1039/d0py01027h

المؤلفون: Alejandro Toro-Labbé, Lynda Merzoud, Jorge Ignacio Martínez-Araya, Frédéric Guégan, Henry Chermette, Vincent Tognetti, Christophe Morell

المساهمون: Institut de Chimie des Milieux et Matériaux de Poitiers (IC2MP), Institut national des sciences de l'Univers (INSU - CNRS)-Centre National de la Recherche Scientifique (CNRS)-Université de Poitiers-Institut de Chimie du CNRS (INC), Chimie Organique et Bioorganique : Réactivité et Analyse (COBRA), Institut Normand de Chimie Moléculaire Médicinale et Macromoléculaire (INC3M), Institut de Chimie du CNRS (INC)-École Nationale Supérieure d'Ingénieurs de Caen (ENSICAEN), Normandie Université (NU)-Normandie Université (NU)-Institut national des sciences appliquées Rouen Normandie (INSA Rouen Normandie), Institut National des Sciences Appliquées (INSA)-Normandie Université (NU)-Institut National des Sciences Appliquées (INSA)-Université Le Havre Normandie (ULH), Normandie Université (NU)-Université de Rouen Normandie (UNIROUEN), Normandie Université (NU)-Centre National de la Recherche Scientifique (CNRS)-Université de Caen Normandie (UNICAEN), Normandie Université (NU)-Institut de Chimie du CNRS (INC)-École Nationale Supérieure d'Ingénieurs de Caen (ENSICAEN), Normandie Université (NU)-Centre National de la Recherche Scientifique (CNRS)-Institut de Chimie Organique Fine (IRCOF), Université de Rouen Normandie (UNIROUEN), Institut National des Sciences Appliquées (INSA)-Normandie Université (NU)-Institut National des Sciences Appliquées (INSA)-Centre National de la Recherche Scientifique (CNRS)-Centre National de la Recherche Scientifique (CNRS), Departamento de Ciencias Químicas, Facultad de Ciencias Exactas, Universidad Andres Bello (UNAB), Av. República 498, Santiago, Chile, Universidad Andrés Bello [Santiago] (UNAB), Chemometrics and Theoretical Chemistry - Chimiométrie et chimie théorique, Institut des Sciences Analytiques (ISA), Université Claude Bernard Lyon 1 (UCBL), Université de Lyon-Université de Lyon-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS)-Université Claude Bernard Lyon 1 (UCBL), Université de Lyon-Université de Lyon-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS), Laboratorio de Química Teórica Computacional (QTC), Pontificia Universidad Católica de Chile (UC), The authors gratefully acknowledge the GENCI/CINES (Project cpt2130) for HPC resources/computer time and the LABEX SynOrg (ANR-11-2ABX-0029) for funding., ANR-10-LABX-0029,IAST,Institut for Advanced Study in Toulouse(2010), Université de Poitiers-Institut national des sciences de l'Univers (INSU - CNRS)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS), Institut de Chimie du CNRS (INC)-Université Claude Bernard Lyon 1 (UCBL), Université de Lyon-Université de Lyon-Centre National de la Recherche Scientifique (CNRS)-Institut de Chimie du CNRS (INC)-Université Claude Bernard Lyon 1 (UCBL), Université de Lyon-Université de Lyon-Centre National de la Recherche Scientifique (CNRS)

المصدر: Physical Chemistry Chemical Physics
Physical Chemistry Chemical Physics, Royal Society of Chemistry, 2020, 22 (41), pp.23553-23562. ⟨10.1039/d0cp03228j⟩

مصطلحات موضوعية: Physics, Electron density, 010304 chemical physics, Intermolecular force, General Physics and Astronomy, Thermodynamics, 010402 general chemistry, Electrostatics, 01 natural sciences, 0104 chemical sciences, Rule of thumb, [CHIM.THEO]Chemical Sciences/Theoretical and/or physical chemistry, Entropy (classical thermodynamics), Excited state, 0103 physical sciences, Heat exchanger, [CHIM]Chemical Sciences, Density functional theory, Physical and Theoretical Chemistry, Computer Science::Databases

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::82897087ebcf3b4db19d2aaa94eb5522
https://doi.org/10.1039/d0cp03228j

المؤلفون: Ricardo Venegas, F.J. Recio, Alejandro Toro-Labbé, Luis Lemus, José H. Zagal, Karina Muñoz-Becerra

المصدر: The Journal of Physical Chemistry C. 123:19468-19478

مصطلحات موضوعية: Chemistry, Inorganic chemistry, Copper phenanthroline, 02 engineering and technology, Glassy carbon, 010402 general chemistry, 021001 nanoscience & nanotechnology, 01 natural sciences, 0104 chemical sciences, Surfaces, Coatings and Films, Electronic, Optical and Magnetic Materials, Catalysis, Reduction (complexity), General Energy, Adsorption, Electrode, Oxygen reduction reaction, Reactivity (chemistry), Physical and Theoretical Chemistry, 0210 nano-technology

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_________::621c13a707a5d7d955cb36801ae6ea9c
https://doi.org/10.1021/acs.jpcc.9b03200

المؤلفون: Nery, Villegas-Escobar, Alejandro, Toro-Labbé, Henry F, Schaefer

المصدر: Chemistry (Weinheim an der Bergstrasse, Germany). 27(69)

URL الوصول: https://explore.openaire.eu/search/publication?articleId=pmid________::5088eb85ca5a46b3961b635acda734cd
https://pubmed.ncbi.nlm.nih.gov/34613646

المؤلفون: César Barrales-Martínez, Ángel Martín Pendás, Soledad Gutiérrez-Oliva, Alejandro Toro-Labbé

المصدر: Chemphyschem : a European journal of chemical physics and physical chemistry. 22(19)

مصطلحات موضوعية: Physics, Coupling (physics), Reaction mechanism, Reaction, Chemical physics, Physical and Theoretical Chemistry, Chemical reaction, Quantum, Atomic and Molecular Physics, and Optics, Projection (linear algebra), Topology (chemistry), Reaction coordinate

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::c878a09685821788ddcd26c60d1bb233
https://pubmed.ncbi.nlm.nih.gov/34293240