Combined experimental and theoretical studies of conformationally diverse (thio)semicarbazone-based semiconducting materialsElectronic supplementary information (ESI) available: Supplementary data including device fabrication and characterization, electrical characterization, IR and 1H and 13C NMR spectral data, bond distances, hydrogen bonds, packing diagrams and solid-state calculations. CCDC 2239945 and 2239946 for 1 and 2 contain the supplementary crystallographic data for this paper. For ESI and crystallographic data in CIF or other electronic format see DOI: https://doi.org/10.1039/d3ce00137g

Authors: Panja, Anangamohan, Das, Mainak, Jana, Narayan Ch., Brandão, Paula, Gomila, Rosa M., Ortega-Castro, Joaquín, Frontera, Antonio, Ray, Partha Pratim

Source: CrystEngComm. 25(14):2133-2143

Availability: http://explore.bl.uk/primo_library/libweb/action/display.do?tabs=detailsTab&gathStatTab=true&ct=display&fn=search&doc=ETOCvdc_100178816711.0x000001&indx=1&recIds=ETOCvdc_100178816711.0x000001

Impact of isomeric ligands on molecular stacking and semiconducting behavior in square planar Ni(II) complexes.

Authors: Jana, Narayan Ch., Das, Mainak, Brandão, Paula, Ortega-Castro, Joaquín, Frontera, Antonio, Ray, Partha Pratim, Panja, Anangamohan

Source: New Journal of Chemistry; 3/21/2025, Vol. 49 Issue 11, p4557-4570, 14p

Subject Terms: SEMICONDUCTORS, TRANSMISSION electron microscopy, ELECTRIC conductivity, BAND gaps, SCHIFF bases

Chemical synthesis, in vitro biological evaluation and theoretical investigations of transition metal complexes derived from 2-(((5-mercapto-1H-pyrrol-2-yl)imino) methyl)6-methoxyphenol

Authors: Vinusha, Honnalagere Mariswamy, Kollur, Shiva Prasad, Begum, Muneera, Shivamallu, Chandan, Ramu, Ramith, Shirahatti, Prithvi S., Prasad, Nagendra, Veerapur, Ravindra, Ortega-Castro, Joaquín, Frau, Juan, Flores-Holguín, Norma, Glossman-Mitnik, Daniel

Source: In Journal of Molecular Structure 15 November 2021 1244

Cd(II) coordination polymer of fumaric acid and pyridyl-hydrazide Schiff base: Structure, photoconductivity and theoretical interpretation

Authors: Chandra, Angeera, Das, Dhananjoy, Castro, Joaquín-Ortega, Naskar, Kaushik, Jana, Srikanta, Frontera, Antonio, Pratim Ray, Partha, Sinha, Chittaranjan

Source: In Inorganica Chimica Acta 1 April 2021 518

Cu2+, Ca2+, and methionine oxidation expose the hydrophobic α-synuclein NAC domain

Authors: Ramis, Rafael, Ortega-Castro, Joaquín, Vilanova, Bartolomé, Adrover, Miquel, Frau, Juan

Source: In International Journal of Biological Macromolecules 1 February 2021 169:251-263

Anion-dependent structural variations and charge transport property analysis of 4′-(3-pyridyl)-4, 2′:6′, 4′′-terpyridinium saltsElectronic supplementary information (ESI) available: Fig. S1 shows the PXRD patterns for all compounds. Structural elucidation of all the three compounds and detailed discussions on optical characterization, device fabrication, electrical property analysis and computational details (Fig. S2–S19, Tables S1–S3, Schemes S1 and S2). Fig. S20 shows the electronic band structures for the ground state of compounds 1 and 2 and Fig. S21 shows the three-dimensional crystal faces of compound 3. CCDC 2012316–2012318. For ESI and crystallographic data in CIF or other electronic format see DOI: 10.1039/d1ce00248a

Authors: Hossain, Anowar, Dey, Arka, Seth, Saikat Kumar, Ray, Partha Pratim, Ortega-Castro, Joaquín, Frontera, Antonio, Mukhopadhyay, Subrata

Source: CrystEngComm. 23(19):3569-3581

Availability: http://explore.bl.uk/primo_library/libweb/action/display.do?tabs=detailsTab&gathStatTab=true&ct=display&fn=search&doc=ETOCvdc_100120701434.0x000001&indx=1&recIds=ETOCvdc_100120701434.0x000001

Semiconducting properties of pyridyl appended linear dicarboxylate based coordination polymers: theoretical prediction via DFT studyElectronic supplementary information (ESI) available. See DOI: 10.1039/d0dt03868g

Authors: Ahmed, Faruk, Ortega-Castro, Joaquín, Frontera, Antonio, Mir, Mohammad Hedayetullah

Source: Dalton transactions. 50(1):270-278

Availability: http://explore.bl.uk/primo_library/libweb/action/display.do?tabs=detailsTab&gathStatTab=true&ct=display&fn=search&doc=ETOCvdc_100116407192.0x000001&indx=1&recIds=ETOCvdc_100116407192.0x000001

In-vitro prediction of the membranotropic action of emerging organic contaminants using a liposome-based multidisciplinary approach

Authors: Oliver, Miquel, Adrover, Miquel, Frontera, Antonio, Ortega-Castro, Joaquín, Miró, Manuel

Source: In Science of the Total Environment 10 October 2020 738

In vitro anticancer activity of 4(3H)-quinazolinone derived Schiff base and its Cu(II), Zn(II) and Cd(II) complexes: Preparation, X-ray structural, spectral characterization and theoretical investigations

Authors: Panchsheela Ashok, Ubale, Prasad Kollur, Shiva, Prakash Arun, Bansode, Sanjay, Chavan, Shrikrishna Suresh, Karhale, Anil, Nishad, Vasant Baburao, Helavi, Markad, Datta, Ortega Castro, Joaquín, Frau, Juan, Flores-Holguín, Norma, Glossman-Mitnik, Daniel

Source: In Inorganica Chimica Acta 1 October 2020 511

Iridium(III) coordination of N(6) modified adenine derivatives with aminoacid chains

Authors: García-Raso, Angel, Terrón, Angel, Ortega-Castro, Joaquín, Barceló-Oliver, Miquel, Lorenzo, Julia, Rodríguez-Calado, Sergi, Franconetti, Antonio, Frontera, Antonio, Vázquez-López, Ezequiel M., Fiol, Juan J.

Source: In Journal of Inorganic Biochemistry April 2020 205

Synthesis, reactivity, X-ray characterization and docking studies of N7/N9-(2-pyrimidyl)-adenine derivatives

Authors: Martínez, Daniel, Pérez, Adriá, Cañellas, Santiago, Silió, Ivan, Lancho, Aida, García-Raso, Angel, Fiol, Joan J., Terrón, Angel, Barceló-Oliver, Miquel, Ortega-Castro, Joaquín, Molins, Elies, Frontera, Antonio

Source: In Journal of Inorganic Biochemistry February 2020 203

Preparation, spectroscopic investigations and chemical reactivity properties of a new schiff base ligand and its copper (II) complexes

Authors: Kollur, Shiva Prasad, Castro, Joaquín Ortega, Frau, Juan, Flores-Holgu´ın, Norma, Shruthi, Govindaraju, Shivamallu, Chandan, Glossman-Mitnik, Daniel

Source: In Journal of Molecular Structure 5 September 2019 1191:17-23

Does glycation really distort the peptide α-helicity?

Authors: Mariño, Laura, Casasnovas, Rodrigo, Ramis, Rafael, Vilanova, Bartolomé, Ortega-Castro, Joaquín, Frau, Juan, Adrover, Miquel

Source: In International Journal of Biological Macromolecules 15 May 2019 129:254-266

Combined experimental and computational studies on preferential CO2 adsorption over a zinc-based porous framework solidElectronic supplementary information (ESI) available. CCDC 1006963. For ESI and crystallographic data in CIF or other electronic format see DOI: 10.1039/c9nj04154k

Authors: SahaPresent address: Department of Chemistry, Darjeeling Government College, Darjeeling, 734101, India., Debraj, Gayen, Saikat, Maity, Tanmoy, Frontera, Antonio, Ortega-Castro, Joaquín, Leus, Karen, Wang, Guangbo, Van Der Voort, Pascal, Brandão, Paula, Koner, Subratanath

Source: New journal of chemistry. 44(5):1806-1816

Availability: http://explore.bl.uk/primo_library/libweb/action/display.do?tabs=detailsTab&gathStatTab=true&ct=display&fn=search&doc=ETOCvdc_100098707032.0x000001&indx=1&recIds=ETOCvdc_100098707032.0x000001

Unraveling the NaCl Concentration Effect on the First Stages of α-Synuclein Aggregation

Authors: Ramis, Rafael, Ortega-Castro, Joaquín, Vilanova, Bartolomé, Adrover, Miquel, Frau, Juan

Source: Biomacromolecules. 21(12):5200-5212

Availability: http://explore.bl.uk/primo_library/libweb/action/display.do?tabs=detailsTab&gathStatTab=true&ct=display&fn=search&doc=ETOCRN632307017&indx=1&recIds=ETOCRN632307017

Unravelling the effect of N(ε)-(carboxyethyl)lysine on the conformation, dynamics and aggregation propensity of α-synucleinElectronic supplementary information (ESI) available: Experimental and computational methodology, supplementary figures, and supplementary tables. See DOI: 10.1039/d0sc00906g

Authors: Mariño, Laura, Ramis, Rafael, Casasnovas, Rodrigo, Ortega-Castro, Joaquín, Vilanova, Bartolomé, Frau, Juan, Adrover, Miquel

Source: Chemical science. 11(12):3332-3344

Availability: http://explore.bl.uk/primo_library/libweb/action/display.do?tabs=detailsTab&gathStatTab=true&ct=display&fn=search&doc=ETOCvdc_100110068184.0x000001&indx=1&recIds=ETOCvdc_100110068184.0x000001

Chemical synthesis, spectroscopic studies, chemical reactivity properties and bioactivity scores of an azepin-based molecule

Authors: Kollur, Shiva Prasad, Castro, Joaquín Ortega, Frau, Juan, Glossman-Mitnik, Daniel

Source: In Journal of Molecular Structure 15 March 2019 1180:300-306

DFT prediction of band gap in organic-inorganic metal halide perovskites: An exchange-correlation functional benchmark study

Authors: Hernández-Haro, Noemí, Ortega-Castro, Joaquín, Martynov, Yaroslav B., Nazmitdinov, Rashid G., Frontera, Antonio

Source: In Chemical Physics 4 January 2019 516:225-231

Nickel(II) based homo- vs heterometallic 1D coordination polymers derived from a novel 6-aminouracil building block: Structures, topologies, non-covalent interactions, magnetism, and antibacterial activity

Authors: Purkayastha, Atanu, Debnath, Diptanu, Majumder, Moumita, Ortega-Castro, Joaquín, Kirillov, Alexander M., Ganguly, Rakesh, Klak, Julia, Frontera, Antonio, Misra, Tarun Kumar

Source: In Inorganica Chimica Acta 1 October 2018 482:384-394

A Coarse-Grained Molecular Dynamics Approach to the Study of the Intrinsically Disordered Protein α-Synuclein

Authors: Ramis, Rafael, Ortega-Castro, Joaquín, Casasnovas, Rodrigo, Mariño, Laura, Vilanova, Bartolomé, Adrover, Miquel, Frau, Juan

Source: JOURNAL OF CHEMICAL INFORMATION AND MODELING. 59(4):1458-1471

Availability: http://explore.bl.uk/primo_library/libweb/action/display.do?tabs=detailsTab&gathStatTab=true&ct=display&fn=search&doc=ETOCRN632681714&indx=1&recIds=ETOCRN632681714