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Scopus Author ID: 56002674800
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Mexico

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Mexican computational chemist working on electronic structure models

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National Autonomous University of Mexico: Mexico City, Distrito Federal, MX

2010-05-01 to present | Investigador Titular A (Instituto de Química)
Employment
Source: Self-asserted source
Joaquín Barroso-Flores

Works (50 of 70)

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Unmasking the halide effect in diastereoselective Grignard reactions applied to C4´ modified nucleoside synthesis

Nature Communications
2025-02-16 | Journal article
DOI: 10.1038/s41467-025-56895-7
Contributors: Garrett Muir; Guillermo Caballero-García; Tommi Muilu; Matthew Nodwell; Yejin Park; Cohan Huxley; Anissa Kaghad; Steven M. Silverman; Louis-Charles Campeau; Joaquín Barroso-Flores et al.
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Crossref

Comparative Analysis of pKa Predictions for Arsonic Acids Using Density Functional Theory-Based and Machine Learning Approaches

ACS Omega
2025-01-28 | Journal article
DOI: 10.1021/acsomega.4c10413
Contributors: Miroslava Nedyalkova; Diana Heredia; Joaquín Barroso-Flores; Marco Lattuada
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Crossref

Molecular two-point recognition of fructosyl valine and fructosyl glycyl histidine in water by fluorescent Zn(ii)-terpyridine complexes bearing boronic acids

Dalton Transactions
2024 | Journal article
DOI: 10.1039/D4DT00260A
Contributors: María K. Salomón-Flores; Josue Valdes-García; Alejandro O. Viviano-Posadas; Diego Martínez-Otero; Joaquín Barroso-Flores; Iván J. Bazany-Rodríguez; Alejandro Dorazco-González
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Optical sensing of l-dihydroxy-phenylalanine in water by a high-affinity molecular receptor involving cooperative binding of a metal coordination bond and boronate–diol

Dalton Transactions
2024 | Journal article
DOI: 10.1039/D4DT02108H
Contributors: María K. Salomón-Flores; Alejandro O. Viviano-Posadas; Josue Valdes-García; Víctor López-Guerrero; Diego Martínez-Otero; Joaquín Barroso-Flores; Juan M. German-Acacio; Iván J. Bazany-Rodríguez; Alejandro Dorazco-González
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Crossref

DensToolKit2: A comprehensive open-source package for analyzing the electron density and its derivative scalar and vector fields

The Journal of Chemical Physics
2024-12-21 | Journal article
DOI: 10.1063/5.0239835
Contributors: J. M. Solano-Altamirano; Julio M. Hernández-Pérez; J. Sandoval-Lira; J. Barroso-Flores
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Crossref

Accelerating economic development in Latin America through overcoming access challenges to supercomputing infrastructure

Nature Computational Science
2024-09-24 | Journal article
DOI: 10.1038/s43588-024-00686-5
Contributors: Joaquín Barroso-Flores
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Crossref

pKa predictions for arsonic acid derivatives.

2024-07-22 | Preprint
DOI: 10.26434/chemrxiv-2024-lkl5t-v4
Contributors: Miroslava Nedyalkova; Diana Heredia; Marco Lattuada; Joaquín Barroso-Flores
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Crossref

pKa predictions for arsonic acid derivatives.

2024-07-17 | Preprint
DOI: 10.26434/chemrxiv-2024-lkl5t-v3
Contributors: Miroslava Nedyalkova; Diana Heredia; Marco Lattuada; Joaquín Barroso-Flores
Source: check_circle
Crossref

pKa predictions for arsonic acid derivatives.

2024-07-16 | Preprint
DOI: 10.26434/chemrxiv-2024-lkl5t-v2
Contributors: Miroslava Nedyalkova; Diana Heredia; Marco Lattuada; Joaquín Barroso-Flores
Source: check_circle
Crossref

pKa predictions for arsonic acid derivatives. Contrasting ML and DFT-based models

2024-07-02 | Preprint
DOI: 10.26434/chemrxiv-2024-lkl5t
Contributors: Miroslava Nedyalkova; Diana Heredia; Marco Lattuada; Joaquín Barroso-Flores
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Crossref

EDA mediated S–N bond coupling of nitroarenes and sodium sulfinate salts

Chemical Science
2023 | Journal article
DOI: 10.1039/D2SC06087F
Contributors: Juan D. Lasso; Durbis J. Castillo-Pazos; Malcolm Sim; Joaquín Barroso-Flores; Chao-Jun Li
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Crossref

Seeking the most stable isomer of azahomocubanes

RSC Advances
2023 | Journal article
DOI: 10.1039/D3RA05117J
Contributors: María A. Fernández-Herrera; Joaquín Barroso-Flores; Gabriel Merino
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Crossref

Water-soluble fluorescent chemosensor for sorbitol based on a dicationic diboronic receptor. Crystal structure and spectroscopic studies

RSC Advances
2023 | Journal article
DOI: 10.1039/D3RA06198A
Contributors: Julio Zamora-Moreno; María K. Salomón-Flores; Josue Valdes-García; Cristian Pinzón-Vanegas; Diego Martínez-Otero; Joaquín Barroso-Flores; Raúl Villamil-Ramos; Miguel Á. Romero-Solano; Alejandro Dorazco-González
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Crossref

Cover Feature: N‐(aminobenzyliden)phthalimides as a New Redox Mediator Family for the Selective Indirect Reduction of Benzyl or Allyl Halides (ChemCatChem 15/2023)

ChemCatChem
2023-08-07 | Journal article
DOI: 10.1002/cctc.202300866
Contributors: Erick S. Patiño‐Alonzo; Joaquín Barroso‐Flores; Bernardo A. Frontana‐Uribe
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N‐(aminobenzyliden)phthalimides as a New Redox Mediator Family for the Selective Indirect Reduction of Benzyl or Allyl Halides

ChemCatChem
2023-08-07 | Journal article
DOI: 10.1002/cctc.202300489
Contributors: Erick S. Patiño‐Alonzo; Joaquín Barroso‐Flores; Bernardo A. Frontana‐Uribe
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Crossref

Diseño y viabilidad de recursos para enseñar la modelización QSAR en ingeniería química

Enseñanza de las Ciencias. Revista de investigación y experiencias didácticas
2023-06-05 | Journal article
DOI: 10.5565/rev/ensciencias.5645
Contributors: Nahúm Galindo Vargas; Avenilde Romo Vázquez; Joaquín Barroso Flores
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Crossref

Selective Luminescent Chemosensing of Chloride Based on a Cyclometalated Platinum(II) Complex in Water: Crystal Structures, Spectroscopic Studies, Extraction, and Bioimaging

Inorganic Chemistry
2023-05-01 | Journal article
DOI: 10.1021/acs.inorgchem.2c04558
Contributors: Josue Valdes-García; Julio Zamora-Moreno; Cristian Pinzón-Vanegas; Alejandro O. Viviano-Posadas; Diego Martínez-Otero; Joaquín Barroso-Flores; Benjamin Ortiz-Lopez; Vianney Francisco Ortiz-Navarrete; Alejandro Dorazco-González
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Crossref

Fluorescence Sensing of Monosaccharides by Bis-boronic Acids Derived from Quinolinium Dicarboxamides: Structural and Spectroscopic Studies

The Journal of Organic Chemistry
2023-02-17 | Journal article
DOI: 10.1021/acs.joc.2c02590
Contributors: Josue Valdes-García; Julio Zamora-Moreno; María K. Salomón-Flores; Diego Martínez-Otero; Joaquín Barroso-Flores; Anatoly K. Yatsimirsky; Iván J. Bazany-Rodríguez; Alejandro Dorazco-González
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A boron, nitrogen-containing heterocyclic carbene (BNC) as a redox active ligand: synthesis and characterization of a lithium BNC-aurate complex

Dalton Transactions
2022 | Journal article
DOI: 10.1039/D2DT01083F
Contributors: Yoshitaka Kimura; Leonardo I. Lugo-Fuentes; Souta Saito; J. Oscar C. Jimenez-Halla; Joaquín Barroso-Flores; Yohsuke Yamamoto; Masaaki Nakamoto; Rong Shang
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Crossref

A water-stable luminescent Zn-MOF based on a conjugated π-electron ligand as an efficient sensor for atorvastatin and its application in pharmaceutical samples

Journal of Materials Chemistry C
2022 | Journal article
DOI: 10.1039/D2TC00291D
Contributors: Luis D. Rosales-Vázquez; Josue Valdes-García; Juan M. Germán-Acacio; José C. Páez-Franco; Diego Martínez-Otero; Alfredo R. Vilchis-Nestor; Joaquín Barroso-Flores; Víctor Sánchez-Mendieta; Alejandro Dorazco-González
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Impact of secondary salts, temperature, and pH on the colloidal stability of graphene oxide in water

Nanoscale Advances
2022 | Journal article
DOI: 10.1039/D2NA00070A
Contributors: Sergio Mancillas-Salas; Ana C. Reynosa-Martinez; J. Barroso-Flores; Eddie Lopez-Honorato
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Synthesis of a series of Pd(ii) complexes of the type [Pd(1,10-phen)(SRF)2]: an interesting case of solvatomorphism

CrystEngComm
2022 | Journal article
DOI: 10.1039/D2CE01319C
Contributors: Hugo Juarez-Garrido; Juan Manuel Germán-Acacio; Everardo Jaime-Adán; Joaquín Barroso-Flores; Victor Lara; Reyna Reyes-Martinez; Ruben A. Toscano; Simón Hernández-Ortega; David Morales-Morales
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Crossref

Electronic Structure Effects Related to the Origin of the Remarkable Near-Infrared Absorption of Blastochloris viridis’ Light Harvesting 1-Reaction Center Complex

Journal of Chemical Theory and Computation
2022-07-12 | Journal article
DOI: 10.1021/acs.jctc.2c00497
Contributors: Gustavo Mondragón-Solórzano; Jacinto Sandoval-Lira; Jorge Nochebuena; G. Andrés Cisneros; Joaquín Barroso-Flores
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Synthesis, Optical Characterization in Solution and Solid-State, and DFT Calculations of 3-Acetyl and 3-(1′-(2′-Phenylhydrazono)ethyl)-coumarin-(7)-substituted Derivatives

Molecules
2022-06 | Journal article | Author
DOI: 10.3390/molecules27123677
Contributors: Cesar Alonso Villa; Nancy E. Magaña-Vergara; Mario Rodríguez; Juan P. Mojica-Sánchez; ANGEL RAMOS-ORGANILLO; Joaquín Barroso-Flores; Itzia I. Padilla-Martínez; Francisco Martinez
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Multidisciplinary Digital Publishing Institute
grade
Preferred source (of 2)‎

Chemosensing of neurotransmitters with selectivity and naked eye detection of l-DOPA based on fluorescent Zn(ii)-terpyridine bearing boronic acid complexes

Dalton Transactions
2021 | Journal article
DOI: 10.1039/D0DT04228E
Contributors: Iván J. Bazany-Rodríguez; María K. Salomón-Flores; Alejandro O. Viviano-Posadas; Marco A. García-Eleno; Joaquín Barroso-Flores; Diego Martínez-Otero; Alejandro Dorazco-González
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Proton to hydride umpolung at a phosphonium center via electron relay: a new strategy for main-group based water reduction

Chemical Science
2021 | Journal article
DOI: 10.1039/D1SC05135K
Contributors: Takumi Oishi; Leonardo I. Lugo-Fuentes; Yichuan Jing; J. Oscar C. Jimenez-Halla; Joaquín Barroso-Flores; Masaaki Nakamoto; Yohsuke Yamamoto; Nao Tsunoji; Rong Shang
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Evaluation of Antiproliferative Palladium(II) Complexes of Synthetic Bisdemethoxycurcumin towards In Vitro Cytotoxicity and Molecular Docking on DNA Sequence

Molecules
2021-07-20 | Journal article
DOI: 10.3390/molecules26144369
Contributors: Natalia Miklášová; Peter Herich; Juan Carlos Dávila-Becerril; Joaquín Barroso-Flores; Eva Fischer-Fodor; Jindra Valentová; Janka Leskovská; Jozef Kožíšek; Peter Takáč; Ján Mojžiš
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grade
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Electrochemical reactivity of S-phenacyl-O-ethyl-xanthates in hydroalcoholic (MeOH/H2O 4:1) and anhydrous acetonitrile media

Electrochimica Acta
2021-06 | Journal article
DOI: 10.1016/j.electacta.2021.138239
Contributors: Ernesto Emmanuel López-López; Sergio J. López-Jiménez; Joaquín Barroso-Flores; Esdrey Rodríguez-Cárdenas; Melina Tapia-Tapia; Gustavo López-Téllez; Luis D. Miranda; Bernardo A. Frontana-Uribe
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Crossref

A Digallane Gold Complex with a 12-Electron Auride Center: Synthesis and Computational Studies

Organometallics
2020-12-14 | Journal article
DOI: 10.1021/acs.organomet.0c00557
Contributors: Kohei Susukida; Leonardo I. Lugo-Fuentes; Shozo Matsumae; Kazuki Nakanishi; Masaaki Nakamoto; Yohsuke Yamamoto; Rong Shang; Joaquín Barroso-Flores; J. Oscar C. Jimenez-Halla
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Crossref

Hydrophobic unnatural base pairs show a Watson-Crick pairing in micro-second molecular dynamics simulations

Journal of Biomolecular Structure and Dynamics
2020-09-21 | Journal article
DOI: 10.1080/07391102.2019.1671898
Contributors: Rodrigo Galindo-Murillo; Joaquín Barroso-Flores
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Accurate Estimation of pKb Values for Amino Groups from Surface Electrostatic Potential (VS,min) Calculations: The Isoelectric Points of Amino Acids as a Case Study

Journal of Chemical Information and Modeling
2020-03-23 | Journal article
DOI: 10.1021/acs.jcim.9b01173
Contributors: Jacinto Sandoval-Lira; Gustavo Mondragón-Solórzano; Leonardo I. Lugo-Fuentes; Joaquín Barroso-Flores
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Fluorescence decay rate of selected compounds from Eysenhardtia polystachya extracts and their viability as biosensors

Materials Science and Engineering: C
2019-11 | Journal article
DOI: 10.1016/j.msec.2019.109978
Part of ISSN: 0928-4931
Source: Self-asserted source
Joaquín Barroso-Flores

Long range 1H19F coupling through multiple bond in thienopyridines, isoquinolines and 2-aza-carbazoles derivatives

Journal of Molecular Structure
2019-01 | Journal article
DOI: 10.1016/j.molstruc.2018.08.084
Contributors: Ezequiel Silva-Nigenda; Alejandro Martínez-Gómez; Janneth Cruz-de la Cruz; Joaquin Barroso-Flores; Carlos González-Romero; Aydeé Fuentes-Benites; Christophe K. Jankowski; Erick Cuevas-Yáñez; Eduardo Díaz-Torres; David Corona-Becerril
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Calculation of <i>V</i><sub>S,max</sub> and Its Use as a Descriptor for the Theoretical Calculation of p<i>K</i>a Values for Carboxylic Acids

Molecules
2018-12 | Journal article | Author
DOI: 10.3390/molecules24010079
Contributors: Guillermo Caballero-García; Gustavo Mondragón-Solórzano; Raúl Torres-Cadena; Marco Díaz-García; Jacinto Sandoval-Lira; Joaquín Barroso-Flores
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Multidisciplinary Digital Publishing Institute
grade
Preferred source (of 2)‎

A Redox-Switchable, Allosteric Coordination Complex

Journal of the American Chemical Society
2018-11-07 | Journal article
DOI: 10.1021/jacs.8b09321
Contributors: Ho Fung Cheng; Andrea I. d’Aquino; Joaquín Barroso-Flores; Chad A. Mirkin
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Real-Time Visualization of Cell Membrane Damage Using Gadolinium–Schiff Base Complex-Doped Quantum Dots

ACS Applied Materials & Interfaces
2018-10-24 | Journal article
DOI: 10.1021/acsami.8b15868
Contributors: Amitava Moulick; Zbynek Heger; Vedran Milosavljevic; Lukas Richtera; Joaquin Barroso-Flores; Miguel Angel Merlos Rodrigo; Hana Buchtelova; Robert Podgajny; David Hynek; Pavel Kopel et al.
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Quantification of &sigma;&ndash;Holes and Their Use as a Descriptor for the Theoretical Calculation of p<em>K</em>a Values for Carboxylic Acids

2018-10-19 | Other
DOI: 10.20944/preprints201810.0434.v1
Contributors: Guillermo Caballero-García; Gustavo Mondragón-Solórzano; Raúl Torres-Cadena; Marco Díaz-García; Jacinto Sandoval-Lira; Joaquín Barroso-Flores
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Crossref

Spectroscopical UV–Vis implications of an intramolecular η2–Mg coordination in bacteriochlorophyll–a from the Fenna–Matthews–Olson complex

International Journal of Quantum Chemistry
2018-09-05 | Journal article
DOI: 10.1002/qua.25663
Contributors: Gustavo Mondragón‐Solórzano; Joaquín Barroso‐Flores
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Crossref

Piperazine-based HIV-1 entry inhibitors: Massive in silico library design and screening for gp120 attachment inhibitors

2018-05-24 | Other
DOI: 10.1101/330142
Contributors: Durbis J. Castillo-Pazos; Antonio Romo-Mancillas; Joaquín Barroso-Flores
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Crossref

An Allosterically Regulated, Four-State Macrocycle

Inorganic Chemistry
2018-04-02 | Journal article
DOI: 10.1021/acs.inorgchem.7b02745
Contributors: Andrea I. d’Aquino; Ho Fung Cheng; Joaquín Barroso-Flores; Zachary S. Kean; Jose Mendez-Arroyo; C. Michael McGuirk; Chad A. Mirkin
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Crossref

Structural and dynamical instability of DNA caused by high occurrence of d5SICS and dNaM unnatural nucleotides

Physical Chemistry Chemical Physics
2017 | Journal article
DOI: 10.1039/C7CP01477E
Contributors: Rodrigo Galindo-Murillo; Joaquín Barroso-Flores
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Crossref

Evolution of the Fenna–Matthews–Olson Complex and Its Quantum Coherence Features. Which Led the Way?

ACS Central Science
2017-10-25 | Journal article
DOI: 10.1021/acscentsci.7b00386
Contributors: Joaquı́n Barroso-Flores
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Crossref

Molecular Group 13 Metallaborates Derived from M–O–M Cleavage Promoted by BH3

Inorganic Chemistry
2017-07-17 | Journal article
DOI: 10.1021/acs.inorgchem.7b00634
Contributors: Erandi Bernabé-Pablo; Vojtech Jancik; Diego Martínez-Otero; Joaquín Barroso-Flores; Mónica Moya-Cabrera
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Crossref

Aromatization of pyridinylidenes into pyridines is inhibited by exocyclic delocalization. A theoretical mechanistic assessment

Tetrahedron
2016 | Journal article
DOI: 10.1016/j.tet.2016.05.058
EID:

2-s2.0-84973573694
Contributors: Caballero-García, G.; Reyes-Lezama, M.; Martínez-Otero, D.; Romero-Ortega, M.; Barroso-Flores, J.
Source: Self-asserted source
Joaquín Barroso-Flores via Scopus - Elsevier

In silico design of calixarene-based arsenic acid removal agents

Journal of Inclusion Phenomena and Macrocyclic Chemistry
2016 | Journal article
DOI: 10.1007/s10847-016-0617-0
EID:

2-s2.0-84965104808
Contributors: Mondragón-Solórzano, G.; Sierra-Álvarez, R.; López-Honorato, E.; Barroso-Flores, J.
Source: Self-asserted source
Joaquín Barroso-Flores via Scopus - Elsevier

Reactivity of electrophilic chlorine atoms due to σ-holes: A mechanistic assessment of the chemical reduction of a trichloromethyl group by sulfur nucleophiles

Physical Chemistry Chemical Physics
2016 | Journal article
DOI: 10.1039/c6cp04321f
EID:

2-s2.0-84991079620
Contributors: Caballero-García, G.; Romero-Ortega, M.; Barroso-Flores, J.
Source: Self-asserted source
Joaquín Barroso-Flores via Scopus - Elsevier
grade
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Synthesis and Crystal Structures of Stable 4-Aryl-2-(trichloromethyl)-1,3-diaza-1,3-butadienes

Synthesis (Germany)
2016 | Journal article
DOI: 10.1055/s-0035-1561936
EID:

2-s2.0-84977654732
Contributors: Seballos-Resendiz, A.; Lechuga-Eduardo, H.; Barroso-Flores, J.; Martinez-Otero, D.; Romero-Ortega, M.
Source: Self-asserted source
Joaquín Barroso-Flores via Scopus - Elsevier

A mixed DFT‐MD methodology for the in silico development of drug releasing macrocycles. Calix and thia‐calix[N]arenes as carriers for Bosutinib and Sorafenib

Journal of Computational Chemistry
2016-04-15 | Journal article
DOI: 10.1002/jcc.24281
Contributors: Rodrigo Galindo‐Murillo; Luis Enrique Aguilar‐Suárez; Joaquín Barroso‐Flores
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Crossref
grade
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Sensitive water-soluble fluorescent chemosensor for chloride based on a bisquinolinium pyridine-dicarboxamide compound

Sensors and Actuators, B: Chemical
2015 | Journal article
DOI: 10.1016/j.snb.2015.07.031
EID:

2-s2.0-84939857643
Contributors: Bazany-Rodríguez, I.J.; Martínez-Otero, D.; Barroso-Flores, J.; Yatsimirsky, A.K.; Dorazco-González, A.
Source: Self-asserted source
Joaquín Barroso-Flores via Scopus - Elsevier

Synthesis and Crystal Structure of the First Selenonyl Bis(carboxylate) SeO&lt;inf&gt;2&lt;/inf&gt;(O&lt;inf&gt;2&lt;/inf&gt;CCH&lt;inf&gt;3&lt;/inf&gt;)&lt;inf&gt;2&lt;/inf&gt;

European Journal of Inorganic Chemistry
2015 | Journal article
DOI: 10.1002/ejic.201500271
EID:

2-s2.0-84934891916
Contributors: Richtera, L.; Jancik, V.; Barroso-Flores, J.; Nykel, P.; Touzin, J.; Taraba, J.
Source: Self-asserted source
Joaquín Barroso-Flores via Scopus - Elsevier
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Peer review (33 reviews for 19 publications/grants)

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Review activity for International journal of molecular sciences. (1)
Review activity for Journal of chemical education. (1)
Review activity for Journal of chemical information and modeling. (1)
Review activity for Journal of inclusion phenomena and macrocyclic chemistry. (2)
Review activity for Materials. (1)
Review activity for Molecular pharmaceutics. (1)
Review activity for Molecules. (10)
Review activity for Organometallics. (1)
Review activity for The journal of physical chemistry. (1)
Review activity for The journal of physical chemistry. (1)
Review activity for Theoretical Chemistry accounts. (1)
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