Zarate Group

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2021

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Conversion of Levulinic Acid over Ag Substituted LaCoO3 Perovskite

Seguel, J., E. Leal, X. Zarate, M. Saavedra-Torres, E. Schott, J.N. Díaz de León, et al. 
Fuel, 301 (2021), 121071

Electro-Reduced Graphene Oxide Nanosheets Coupled with RuAu Bimetallic Nanoparticles for Efficient Hydrogen Evolution Electrocatalysis

Khalid, Mohd, Ximena Zarate, Mario Saavedra-Torres, Eduardo Schott, Ana Maria Borges Honorato, Mohammad Rafe Hatshan, et al. 
Chemical Engineering Journal, 421 (2021)

The Role Played by Structural and Energy Parameters of β-Diketones Derivatives as Antenna Ligands in Eu(III) Complexes

Arrué, Lily, Julián Santoyo-Flores, Nancy Pizarro, Ximena Zarate, Dayan Páez-Hernández, and Eduardo Schott,
Chemical Physics Letters, 773 (2021)

 Zn(II)-Tetracarboxy-Phthalocyanine-Sensitized TiO 2 Thin Films as Antimicrobial Agents under Visible Irradiation: A Combined DFT and Experimental Study 

Vallejo, William, Karen Navarro, Carlos Díaz-Uribe, Eduardo Schott, Ximena Zarate, and Eduard Romero, 
ACS Omega, 2021

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Structure and Electronic Properties of Benzimidazole and Cycloheptaimidazole Gold N-Heterocyclic Carbenes

Zarate, Ximena, Lucian-Cristian Pop, Manuel Treto-Suárez, Jorge Tapia, and Eduardo Schott, 
Polyhedron, 2021, 115259 

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Conversion of Succinic Acid over Ni and Co Catalysts

Rojas, Mabel, Ximena Zarate, Roberto I. Canales, Ana Belen Dongil, Cesar Pazo, Mario Saavedra-Torres, et al. 
Catalysis Today, 367 (2021), 165–76

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Insights into Hydrodeoxygenation of Furfural and Guaiacol Mixture: Experimental and Theoretical Studies

Schiesser, Emilio C., Elodie Blanco, Ana Belén Dongil, Ximena Zarate, Mario Saavedra-Torres, Eduardo Schott, et al. 
Journal of Physical Chemistry C, 125.14 (2021), 7647–57 

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Novel Germanium-Based σ-π Conjugated Oligourethanes Containing Dibenzofuran Moieties in the Backbone: Thermal, Optical, Electronic Properties and Theoretical Simulations

Jessop, Ignacio A., Andrea Mariman, Patricio A. Sobarzo, René A. Hauyon, César Saldías, Eduardo Schott, et al. 
European Polymer Journal, 148 (2021) 

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Fluorescence Turn-on and Turn-off Mechanisms of a Dual-Selective Chemosensor of Bi3+ and PH Changes: Insights from a Theoretical Perspective

Treto-Suárez, Manuel A., Yoan Hidalgo-Rosa, Eduardo Schott, Dayan Páez-Hernández, and Ximena Zarate, 
Dyes and Pigments, 185 (2021) 

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The Adsorption of Furfural on SrTiO3 and SrCoxTi1-XO3 Perovskites: A DFT Study within the Molecular Cluster Approach

Toledo, Felipe, Ignacio Lizana, Antonio Buljan, Ximena Zarate, Gina Pecchi, and Eduardo J. Delgado, 

Journal of Molecular Structure, 1226 (2021)

 

Modulation of CO2adsorption in Novel Pillar-Layered MOFs Based on Carboxylate-Pyrazole Flexible Linker

Lancheros, Andrés, Subhadip Goswami, Mohammad Rasel Mian, Xuan Zhang, Ximena Zarate, Eduardo Schott, et al. 
Dalton Transactions, 50.8 (2021), 2880–90 

Planar Tetracoordinate Fluorine Atoms

Castillo-Toraya, Gabriela, Mesías Orozco-Ic, Eugenia Dzib, Ximena Zarate, Filiberto Ortíz-Chi, Zhong-hua Cui, et al.
Chemical Science, 12.19 (2021), 6699–6704 

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2020

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Sensing Mechanism Elucidation of a Chemosensor Based on a Metal-Organic Framework Selective to Explosive Aromatic Compounds
Hidalgo-Rosa, Yoan, Manuel A. Treto-Suárez, Eduardo Schott, Ximena Zarate, and Dayán Páez-Hernández, 
International Journal of Quantum Chemistry, 120.23 (2020) 

A Quantum Chemical Study of Small Molecules Used as Active Layer Component of Organic Solar Cells

Baykara, Haci, Peter Iza, Ximena P. Zarate, and Adriana A. Alvarado, 
Momento, 61 (2020), 62–74

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Effect of Triton X-100 Surfactant on the Interfacial Activity of Ionic Surfactants SDS, CTAB and SDBS at the Air/Water Interface: A Study Using Molecular Dynamic Simulations

Parra, José G., Peter Iza, Hector Dominguez, Eduardo Schott, and Ximena Zarate, 
Colloids and Surfaces A: Physicochemical and Engineering Aspects, 603 (2020) 

 

Sensing Mechanism Elucidation of a Europium(III) Metal–Organic Framework Selective to Aniline: A Theoretical Insight by Means of Multiconfigurational Calculations.

Hidalgo-Rosa, Yoan, Manuel A. Treto-Suárez, Eduardo Schott, Ximena Zarate, and Dayán Páez-Hernández, 
Journal of Computational Chemistry, 41.22 (2020), 1956–64 

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Design, Characterization and Quantum Chemical Computations of a Novel Series of Pyrazoles Derivatives with Potential Anti-Proinflammatory Response.

Burboa-Schettino, Pia, Carlos Bustos, Elies Molins, Xavier F. Figueroa, Jesus Llanquinao, Ximena Zarate, et al. 
Arabian Journal of Chemistry, 13.8 (2020), 6412–24

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Alkoxide Structure Effect on Size and Size Distribution of Ag, Au and Ag@Au Nanoparticles, Prepared via Alkoxide Mild Reduction in Water.

Ortiz, Pedro D., Judith Castillo-Rodriguez, Alicia M. Díaz-García, Rudy Martin-Trasanco, Ximena Zarate, Mónica Benito, et al. 
Materials Science and Engineering B: Solid-State Materials for Advanced Technology, 258 (2020)

 

New Sensitive and Selective Chemical Sensors for Ni2+and Cu2+Ions: Insights into the Sensing Mechanism through DFT Methods.

Treto-Suárez, Manuel A., Jorge Tapia, Yoan Hidalgo-Rosa, Dayan Páez-Hernández, Elies Molins, Ximena Zarate, et al. 
Journal of Physical Chemistry A, 124.32 (2020), 6493–6503 

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Furanyl Chalcone Derivatives as Efficient Singlet Oxygen Quenchers. An Experimental and DFT/MRCI Study.

Diaz-Uribe, Carlos, William Vallejo, Jiress Flórez, Jorge Trilleras, Margarita Gutierrez, Angela Rodriguez-Serrano, et al. 
Tetrahedron, 76.24 (2020) 

 

New Thiophene-Based Poly(Azomethine)s Bearing Tetraphenylsilane Moieties along Their Backbone. Optical, Electronic, Thermal Properties and Theoretical Calculations.

Sobarzo, Patricio A., Ignacio A. Jessop, Andrea P. Mariman, Alexis F. González, Cesar Saldías, Eduardo Schott, et al. 
European Polymer Journal, 130 (2020)

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TiO2 Thin Films Sensitization with Natural Dyes Extracted from Bactris Guineensis for Photocatalytic Applications: Experimental and DFT Study.

Diaz-Uribe, Carlos, William Vallejo, Eduardo Romero, M. Villareal, M. Padilla, N. Hazbun, et al. 
Journal of Saudi Chemical Society, 24.5 (2020), 407–16 

 

Radiative Decay Channel Assessment to Understand the Sensing Mechanism of a Fluorescent Turn-on Al3+ Chemosensor.

Treto-Suárez, Manuel A., Yoan Hidalgo-Rosa, Eduardo Schott, Ximena Zarate, and Dayan Páez-Hernández, 
International Journal of Quantum Chemistry, 120.3 (2020)

 

DFT/MRCI Assessment of the Excited-State Interplay in a Coumarin-Schiff Mg2+ Fluorescent Sensor.

Zarate, Ximena, Angela Rodriguez-Serrano, Eduardo Schott, and Jörg Tatchen, 
Journal of Computational Chemistry, 41.2 (2020), 136–46 

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Highly Efficient Hydrogen Evolution Reaction, Plasmon-Enhanced by AuNP-l-TiO2NP Photocatalysts.

Castillo-Rodriguez, Judith, Pedro D. Ortiz, Mauricio Isaacs, Natalia P. Martinez, James N. OShea, Jack Hart, et al. 
New Journal of Chemistry, 44.38 (2020), 16491–500 

 

A New Approach to the Mechanism for the Acetalization of Benzaldehyde over MOF Catalysts.

Camu, Esteban, Cesar Pazo, Daniel Becerra, Yoan Hidalgo-Rosa, Dayan Paez-Hernandez, Ximena Zarate, et al. 
New Journal of Chemistry, 44.35 (2020), 14865–71 

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Structural Effects of Alkali-Metals on the B12skeleton

Hernández-Juárez, Gerardo, Estefanía Ravell, Jessica Arcudia, Ximena Zarate, Zhong Hua Cui, Gabriel Merino, et al. 
Physical Chemistry Chemical Physics, 22.30 (2020), 17344–50

 

Structure and Bonding of Molecular Stirrers with Formula B7M2−and B8M2(M = Zn, Cd, Hg).

Yu, Rui, Jorge Barroso, Meng Hui Wang, Wei Yan Liang, Chen Chen, Ximena Zarate, et al. 
Physical Chemistry Chemical Physics, 22.21 (2020), 12312–20 

 

 

2019

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Potential Use of an Anthocyanin-Rich Extract from Berries of Vaccinium Meridionale Swartz as Sensitizer for TiO2 Thin Films – An Experimental and Theoretical Study

Diaz-Uribe, C., W. Vallejo, G. Camargo, A. Muñoz-Acevedo, C. Quiñones, E. Schott, et al. 
Journal of Photochemistry and Photobiology A: Chemistry, 384 (2019) 

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Structural and Interfacial Properties of the CO2-in-Water Foams Prepared with Sodium Dodecyl Sulfate (SDS): A Molecular Dynamics Simulation Study.

Parra, José G., Héctor Domínguez, Yosslen Aray, Peter Iza, Ximena Zarate, and Eduardo Schott
Colloids and Surfaces A: Physicochemical and Engineering Aspects, 578 (2019) 

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Quantum Chemical Elucidation of the Turn-on Luminescence Mechanism in Two New Schiff Bases as Selective Chemosensors of Zn2+: Synthesis, Theory and Bioimaging Applications

Berrones-Reyes, Jessica C., Blanca M. Muñoz-Flores, Arelly M. Cantón-Diáz, Manuel A. Treto-Suárez, Dayan Páez-Hernández, Eduardo Schott, et al. 
RSC Advances, 9.53 (2019), 30778–89

 

Understanding the Selective-Sensing Mechanism of Al3+ Cation by a Chemical Sensor Based on Schiff Base: A Theoretical Approach.

Treto-Suárez, Manuel A., Yoan Hidalgo-Rosa, Eduardo Schott, Ximena Zarate, and Dayan Páez-Hernández, 
Journal of Physical Chemistry A, 123.32 (2019), 6970–77

 

Behavior of the SDS/1-Butanol and SDS/2-Butanol Mixtures at the Water/n-Octane Interface through Molecular Dynamics Simulations.

Parra, José G., Yosslen R. Aray, Peter Iza, Ximena Zarate, and Eduardo Schott, 
Chemical Physics, 523 (2019), 138–49

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Synthesis and Characterization of 5,10,15,20-Tetrakis(4-Ethylphenyl)Porphyrin and (Zn2+, Mn2+, Sn2+, Ni2+, Al3+, V3+)-Derivatives: Photophysical and DFT Study.

Espitia-Almeida, Fabian, Carlos Díaz-Uribe, William Vallejo, Doris Gómez-Camargo, Arnold R. Romero-Bohorquez, Eduardo Schott, et al. 
ChemistrySelect, 4.20 (2019), 6290–94 

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Novel Fluorescent Schiff Bases as Al3+ Sensors with High Selectivity and Sensitivity, and Their Bioimaging Applications.

Berrones-Reyes, Jessica, Blanca M. Muñoz-Flores, Alberto Gómez-Treviño, Manuel A. Treto-Suárez, Dayan Páez-Hernández, Eduardo Schott, et al. 
Materials Chemistry and Physics, 233 (2019), 89–101

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Understanding the Aromaticity of C6X6 (X = H, F, Cl, Br, I). Insights from Different Theoretical Criteria

Zarate, Ximena, Desmond MacLeod-Carey, Alvaro Muñoz-Castro, and Eduardo Schott 
Chemical Physics Letters, 720 (2019), 52–57

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Singlet oxygen photogeneration by ethanolic extract of Syzygium cumini fruits: Theoretical elucidation through excited states computations

C Díaz-Uribe, A Rodriguez-Serrano, M López, E Schott, A Muñoz, X Zarate.

Chemical Physics Letters 715, 51-55

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Novel and Convenient Synthesis of 2, 7-Dialkyl-1, 8-dihydro-as-indacenes.

R Faúndez, F Castillo, M Preite, E Schott, X Zarate, JM Manriquez, E Molins, C Morales-Verdejo, I Chávez

Synthesis, 51(02): 441-449

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2018

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Bipodal dyes with bichromic triphenylamine architectures for use in dye-sensitized solar cell applications
O Abdi, B Fischer, T Al-Faouri, F Buguis, H Devgan, E Schott, X Zarate, B Koivisto.

RSC Advances, 8, 42424-42428

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Synthesis of Au Nanoparticles Assisted by Linker-Modified TiO2 Nanoparticles.

PD Ortiz, J Castillo-Rodriguez, X Zarate, R Martin-Trasanco, M Benito, I Mata, E Molins, E Schott.

Langmuir 34 (32), 9402-9409

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Tuning the molecular/electronic structure of new substituted pyrazoles: Synthesis, biological trials, theoretical approaches and Hammett correlations

C Bustos, L Alvarez-Thon, E Molins, I Moreno-Villoslada, G Vallejos-Contreras, C Sánchez, X Zarate, D Mac-Leod Carey, E Schott.

Journal of Molecular Structure

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Photocatalytic degradation of methylene blue by the Anderson-type polyoxomolybdates/TiO2 thin films

CE Diaz-Uribe, A Rodríguez, D Utria, W Vallejo, E Puello, X Zarate, E Schott.

Polyhedron 149, 163-170

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Exploring the relevance of thiophene rings as bridge unit in acceptor‐bridge‐donor dyes on self‐aggregation and performance in DSSCs

X Zarate, M Saavedra‐Torres, A Rodriguez‐Serrano, T Gomez, E Schott.

Journal of computational chemistry 39 (11), 685-698

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Energy conversion process of substituted phthalocyanines with potential application to DSSC: a theoretical study

C Linares-Flores, E Schott, F Claveria-Cadiz, X Zarate

Theoretical Chemistry Accounts 137 (4), 52

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Boron Nanowheels with Axles Containing Noble Gas Atoms: Viable Noble Gas Bound M©B10− Clusters (M=Nb, Ta)

S Pan, S Kar, R Saha, E Osorio, X Zarate, L Zhao, G Merino, PK Chattaraj.

Chemistry–A European Journal 24 (14), 3590-3598

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Improvement of the photocatalytic activity of TiO2 using Colombian Caribbean species (Syzygium cumini) as natural sensitizers: Experimental and theoretical studies.

C Díaz-Uribe, W Vallejo, K Campos, W Solano, J Andrade, A Muñoz-Acevedo, E Schott, X Zarate.

Dyes and Pigments 150, 370-376

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Stable NCNgNSi (Ng= Kr, Xe, Rn) Compounds with Covalently Bound C‐Ng‐N Unit: Possible Isomerization of NCNSi through the Release of the Noble Gas Atom

S Pan, G Jana, E Ravell, X Zarate, E Osorio, G Merino, PK Chattaraj.

Chemistry–A European Journal 24 (12), 2879-2887

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Comparative study of the anchorage and the catalytic properties of nanoporous TiO2 films modified with ruthenium (II) and rhenium (I) carbonyl complexes

DP Oyarzún, S Chardon-Noblat, OEL Pérez, ML Teijelo, C Zúñiga, X Zarate, E Schott, Alexander Carreño, Ramiro Arratia-Perez.

Chemical Physics Letters 694, 40-47

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Photophysical behaviour of BODIPY-phenylacetylene macrocyclic dyads for light-harvesting applications

M Yousaf, X Zarate, E Schott, AJ Lough, BD Koivisto.

RSC Advances 8 (50), 28533-28537

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Noble gas encapsulated B 40 cage

S Pan, M Ghara, S Kar, X Zarate, G Merino, PK Chattaraj.

Physical Chemistry Chemical Physics 20 (3), 1953-1963

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Revisiting the racemization mechanism of helicenes

J Barroso, JL Cabellos, S Pan, F Murillo, X Zarate, MA Fernandez-Herrera, G Merino.

Chemical Communications 54 (2), 188-191

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2017

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Synthesis, characterization, spectroscopic properties and DFT study of a new pyridazinone family

L Arrue, M Rey, C Rubilar-Hernandez, S Correa, E Molins, L Norambuena, X Zarate, E Schott.

Journal of Molecular Structure 1148, 162-169

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Three-component one-pot synthesis of novel pyrido[2,3-d]pyrimidine indole substituted derivatives and DFT analysis

J Rangel, C Díaz-Uribe, A Rodriguez-Serrano, X Zarate, Y Serge, W Vallejo, M Nogueras, J Trilleras, J Quiroga, J Tatchen, J Cobo.

Journal of Molecular Structure 1137, 431-439

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Electrochemical and theoretical characterization of the electro-oxidation of dimethoxycurcumin

L Arrue, T Barra, MB Camarada, X Zarate, E Schott.

Chemical Physics Letters 677, 35-40

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DFT studies on coordination models for adsorption essays of Cu (II) and Ni (II) solutions in modified silica gel with iminodiacetic groups

A Carreño, E Schott, X Zarate, JM Manriquez, JC Vega, M Mardones, AH Cowley, I Chavez, JP Hinestroza, R Arratia-Perez.

Chemical Papers 71 (6), 1019-1030

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Simulation of natural dyes adsorbed on TiO2 for photovoltaic applications

T Gomez, F Jaramillo, E Schott, R Arratia-Pérez, X Zarate.

Solar Energy 142, 215-223

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Influence of axle length on the rate and mechanism of shuttling in rigid H-shaped [2] rotaxanes

G Gholami, K Zhu, G Baggi, E Schott, X Zarate, SJ Loeb.

Chemical science 8 (11), 7718-7723

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Study of the Molecular Properties of Mono-and Binuclear Metal s-Indacenyl Complexes with Ir, Rh, and Re: A Theoretical Approach

X Zarate, E Schott, E Bunel, JM Manríquez, I Chávez.

Journal of Chemistry 2017

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2016

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Theoretical study of aromatic-antiaromatic pairs as material in organic solar cells of double light harvesting.

I Martinez, E Schott, I Chávez, JM Manríquez, X Zarate. 

Chemical Physics Letters 659 (2016) 31–35

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Interaction of chalcones with CT-DNA by spectrophotometric analysis and theoretical simulations. 

X Zarate, E Schott, CA. Escobar , R Lopez-Castro, C Echeverria, L Alvarado-Sotoa, R Ramirez-Tagle.

Quimica Nova 39 (8), 914-918

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The nature of the donor motif in acceptor-bridge-donor dyes as an influence in the electron photo-injection mechanism in DSSCs.

X Zarate, S Schott-Verdugo, AS Rodriguez-Serrano, E Schott.

J. Phys. Chem. A,120 (9), pp 1613–1624

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A silver coordination cage assembled from [Ag 2 (bis (isoxazolyl)) 3]: DFT approach to the binding forces within the host–guest interactions

R Guajardo-Maturana, X Zarate, F Claveria-Cadiz, E Schott.

RSC Advances 6 (105), 103346-103356

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Effects of the Acceptor Unit in Dyes with Acceptor-Bridge-Donor Architecture in the Electron Photo-Injection Mechanism and Aggregation in DSSCs.

X Zarate, F Claveria-Cadiz, D Arias-Olivares, A Rodriguez-Serrano, N Inostroza, E Schott.

Phys. Chem. Chem. Phys. 18 (35), 24239-24251

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A family of substituted hydrazonoisoxazolones with potential biological properties.

C Bustos, E Molins, JG Cárcamo, MN Aguilar, C Sánchez, I Moreno-Villoslada, H Nishide, X Zarate, E Schott.

New J. Chem., 40, 2156-2167