Search Results - "Milián‐Medina, Begoña"

Counterion-Mediated Crossing of the Cyanine Limit in Crystals and Fluid Solution: Bond Length Alternation and Spectral Broadening Unveiled by Quantum Chemistry by Eskandari, Morteza, Roldao, Juan Carlos, Cerezo, Javier, Milián-Medina, Begoña, Gierschner, Johannes

“…Absorption spectra of cyanine⊕·Br⊖ salts show a remarkable solvent dependence in non/polar solvents, exhibiting narrow, sharp band shapes in dichloromethane…”
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Luminescence in Crystalline Organic Materials: From Molecules to Molecular Solids by Gierschner, Johannes, Shi, Junqing, Milián‐Medina, Begoña, Roca‐Sanjuán, Daniel, Varghese, Shinto, Park, SooYoung

“…Luminescent small, all‐organic molecules are of tremendous interest in materials and life science applications. Nevertheless, targeted design requires a basic…”
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A White-Light-Emitting Molecule: Frustrated Energy Transfer between Constituent Emitting Centers by Park, Sanghyuk, Kwon, Ji Eon, Kim, Se Hun, Seo, Jangwon, Chung, Kyeongwoon, Park, Sun-Young, Jang, Du-Jeon, Medina, Begoña Milián, Gierschner, Johannes, Park, Soo Young

“…White-light-emitting single molecules are promising materials for use in a new generation of displays and light sources because they offer the possibility of…”
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Rational Design of Color‐Pure Blue Organic Emitters by Poly‐Heteroaromatic Omni‐Delocalization by Song, Sunwu, Feng, Siyang, Wang, Liangxuan, Jun, Jinwon, Milián‐Medina, Begoña, Wannemacher, Reinhold, Lee, Jaesang, Kwon, Min Sang, Gierschner, Johannes

“…Current research on organic light emitters which utilize multiple resonance‐induced thermally activated delayed fluorescence (MR‐TADF) materials is gaining…”
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Computational design of low singlet–triplet gap all-organic molecules for OLED application by Milián-Medina, Begoña, Gierschner, Johannes

“…[Display omitted] ► All-organic compounds with low singlet–triplet gap are highly attractive for OLEDs. ► Our computational study reveals the parameters…”
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Donor–Acceptor–Donor Triads with Flexible Spacers: Deciphering Complex Photophysics for Targeted Materials Design by Feng, Siyang, Wang, Liangxuan, Milián‐Medina, Begoña, Meixner, Alfred J., Kwon, Min Sang, Park, Soo Young, Wannemacher, Reinhold, Gierschner, Johannes

“…The complex photokinetics of donor–acceptor–donor triads with varying flexible spacer lengths (n = 4–10 carbon atoms) are investigated in liquid and solid…”
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Highly Emissive H‑Aggregates or Aggregation-Induced Emission Quenching? The Photophysics of All-Trans para-Distyrylbenzene by Gierschner, Johannes, Lüer, Larry, Milián-Medina, Begoña, Oelkrug, Dieter, Egelhaaf, Hans-Joachim

“…The present Perspective critically re-examines the photophysics of para-distyrylbenzene (DSB) as a prototype of herringbone-arranged H-aggregates to resolve…”
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“Though It Be but Little, It Is Fierce”: Excited State Engineering of Conjugated Organic Materials by Fluorination by Milián-Medina, Begoña, Gierschner, Johannes

“…Fluorination is frequently used to significantly change the properties of conjugated organic materials due to fluorine’s exceptional properties; well-known is…”
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Naphthalenediimide Polymers with Finely Tuned In-Chain π-Conjugation: Electronic Structure, Film Microstructure, and Charge Transport Properties by Erdmann, Tim, Fabiano, Simone, Milián-Medina, Begoña, Hanifi, David, Chen, Zhihua, Berggren, Magnus, Gierschner, Johannes, Salleo, Alberto, Kiriy, Anton, Voit, Brigitte, Facchetti, Antonio

“…Naphthalenediimide‐based random copolymers (PNDI‐TVTx) with different π‐conjugated dithienylvinylene (TVT) versus π‐nonconjugated dithienylethane (TET) unit…”
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Accurate Calculation of Excited-State Absorption for Small-to-Medium-Sized Conjugated Oligomers: Multiconfigurational Treatment vs Quadratic Response TD-DFT by Roldao, Juan Carlos, Oliveira, Eliezer Fernando, Milián-Medina, Begoña, Gierschner, Johannes, Roca-Sanjuán, Daniel

“…Excited-state absorption (ESA) spectra of π-conjugated compounds are frequently calculated by (quadratic response) time-dependent density functional theory,…”
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Stimulated Emission Properties of Sterically Modified Distyrylbenzene-Based H‑Aggregate Single Crystals by Varghese, Shinto, Park, Sang Kyu, Casado, Santiago, Fischer, Roland C, Resel, Roland, Milián-Medina, Begoña, Wannemacher, Reinhold, Park, Soo Young, Gierschner, Johannes

“…J-aggregation has been shown to be beneficial for light amplification in single crystals of π-conjugated organic molecules. In the case of H-aggregation, the…”
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Combined Spectroscopic and TD‐DFT Analysis to Elucidate Substituent and Acidochromic Effects in Organic Dyes: A Case Study on Amino‐ versus Nitro‐Substituted 2,4‐Diphenylquinolines by Santos, Giovanny Carvalho, Roldao, Juan Carlos, Shi, Junqing, Milián‐Medina, Begoña, Silva‐Filho, Luiz Carlos, Gierschner, Johannes

“…A combined spectroscopic and TD‐DFT case study was performed, to identify a robust method to calculate the complex near UV/Vis absorption spectra of various…”
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π-Conjugation by Milián-Medina, Begoña, Gierschner, Johannes

“…In the current overview, the concept of π‐conjugation in organic compounds is reexamined. Starting from valence bond and molecular orbital (MO) theory, the…”
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Crossed 2D versus Slipped 1D π‐Stacking in Polymorphs of Crystalline Organic Thin Films: Impact on the Electronic and Optical Response by Aliaga‐Gosalvez, María José, Demitri, Nicola, Dohr, Michael, Roldao, Juan Carlos, Park, Sang Kyu, Oh, Sangyoon, Varghese, Shinto, Park, Soo Young, Olivier, Yoann, Milián‐Medina, Begoña, Resel, Roland, Gierschner, Johannes

“…Polymorphs of organic semiconductors are of great interest as they shed light to structure‐property relationships. The full X‐ray thin film structure analysis…”
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Energy Transfer at the Zeolite L Boundaries: Towards Photo- and Electroresponsive Materials by Cucinotta, Fabio, Guenet, Aurélie, Bizzarri, Claudia, Mróz, Wojciech, Botta, Chiara, Milián-Medina, Begoña, Gierschner, Johannes, De Cola, Luisa

“…A series of iridium(III) compounds have been used as stopper molecules at the pore openings of zeolite L and act as effective donor units for transferring…”
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EDOT-Type Materials: Planar but Not Rigid by Milián Medina, Begoña, Wasserberg, Dorothee, Meskers, Stefan C. J, Mena-Osteritz, Elena, Bäuerle, Peter, Gierschner, Johannes

“…The geometrical, electronic and optical properties of α,α′-quater(3,4-ethylenedioxythiophene) (4EDOT) and α,α′-quater(thiophene) (4T) are studied by…”
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Electronic Structure and Charge-Transport Properties of Polythiophene Chains Containing Thienothiophene Units: A Joint Experimental and Theoretical Study by Milián Medina, Begoña, Van Vooren, Antoine, Brocorens, Patrick, Gierschner, Johannes, Shkunov, Maxim, Heeney, Martin, McCulloch, Iain, Lazzaroni, Roberto, Cornil, Jérôme

“…A theoretical investigation of the electronic structure and optical and charge-transport properties of polythiophene chains incorporating thienothiophene units…”
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Oligophenylenevinylenes in Spatially Confined Nanochannels: Monitoring Intermolecular Interactions by UV/Vis and Raman Spectroscopy by Aloshyna, Mariya, Medina, Begoña Milián, Poulsen, Lars, Moreau, Juliette, Beljonne, David, Cornil, Jérôme, Di Silvestro, Giuseppe, Cerminara, Michele, Meinardi, Francesco, Tubino, Riccardo, Detert, Heiner, Schrader, Sigurd, Egelhaaf, Hans-Joachim, Botta, Chiara, Gierschner, Johannes

“…Perhydrotriphenylene‐based channel‐forming inclusion compounds (ICs) and thin films made of polyphenylenevinylene (PPV)‐type oligomers with terminal alkoxy…”
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Calculation of low bandgap homopolymers: Comparison of TD-DFT methods with experimental oligomer series by Oliveira, Eliezer Fernando, Roldao, Juan Carlos, Milián-Medina, Begoña, Lavarda, Francisco Carlos, Gierschner, Johannes

“…•Detailed TD-DFT test on low bandgap homopolymers by comparison to oligomer values.•OC-M06HF most viable method for time inexpensive and reliable bandgap…”
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Twist‐Elasticity‐Controlled Crystal Emission in Highly Luminescent Polymorphs of Cyano‐Substituted Distyrylbenzene (βDCS) by Shi, Junqing, Yoon, Seong‐Jun, Viani, Lucas, Park, Soo Young, Milián‐Medina, Begoña, Gierschner, Johannes

“…The occurrence of polymorphs in crystals of luminescent π‐conjugated organic materials is an intriguing matter, particularly because polymorphs can give rise…”
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