Results 41 to 50 of about 18,272 (254)

Computational evaluation of triphenylimidazole-coumarin-3-carboxylic acid derivatives as potential sensitizers for dye sensitized solar cells

Discover Chemistry
Triphenylimidazole derivatives linked with coumarin-carboxylic acid were evaluated as sensitizers for DSSC applications through density functional theory (DFT) and time-dependent density functional theory (TD-DFT) calculations. Coumarin-3-carboxylic acid
Idayat Sulaiman, Richard K. Adeleke, Bolatito E. Olanipekun, Olusola O. James   +3 more
doaj   +1 more source

Charge Generation and Recombination Pathways in All‐Polymer Bulk Heterojunction Solar Cells

Advanced Functional Materials, EarlyView.
Multimodal spectroscopy and device analysis reveal how field‐dependent charge generation, transport limitations, and non‐geminate recombination govern performance losses in all polymer solar cells. The results identify the key processes controlling charge extraction and recombination, providing insights for the design of more efficient all‐polymer ...
Shahidul Alam, Wejdan Althobaiti, Safakath Karuthedath, Christopher E. Petoukhoff, Amr Dahman, Khawla Alkhezaim, Oleksandr Matiash, José P. Jurado, Mariia Ferree, Ning Su, Jacob Blaskovits, Denis Andrienko, Vladimir Dyakonov, Andreas Sperlich, Vojtech Nádaždy, Tobin J. Marks, Antonio Facchetti, Frédéric Laquai   +17 more
wiley   +1 more source

Synthesis of Two Steroids Derivatives and its Relationship with some Physicochemical Parameters

E-Journal of Chemistry, 2012
Two danazol derivatives were synthesized and characterized by spectral analyses. In order to characterize the structural and physicochemical requirements of danazol derivatives, several parameters such HOMO-LUMO gap, ΔHf, RMSg, dipole moment (µ) and bond
Lauro Figueroa-Valverde, Francisco Díaz-Cedillo, Elodia Garcia-Cervera   +2 more
doaj   +1 more source

Rational Design of Organic Chromophores for Simultaneously Trig‐gering Redox Imbalance and Tracking Organelles in Biological Sys‐tems Under Near‐Infrared Light Irradiation

Advanced Healthcare Materials, EarlyView.
TOC represents the synthesis of theory‐guided novel near‐infrared (NIR) light‐absorbing organic photosensitizers (OPS) enabling redox‐induced tumor phototherapy and single‐cell organelle tracking. ABSTRACT The design of organic photosensitizers that operate efficiently in the near‐infrared (NIR) region remains challenging due to the need to balance ...
Pragti, Bidyut Kumar Kundu, Jiajie Diao, Yujie Sun   +3 more
wiley   +1 more source

The Comparison of Primary, Secondary and Tertiary Amine Ligands on Palladium (II) Complex Ion on Thermo-Physical, Chemical Reactivity, and Biological Properties: A DFT Study

Cumhuriyet Science Journal, 2019
The Palladium is consideredas the catalyst for coupling reaction and useful metal in industry. Thethermo-physical, chemical reactivity and biological interaction are consideredthe most expected parameters for use in any area of the chemical industry ...
Md. Nuruzzaman Sarker, Sunanda Paul, Mohammad Jahidul Islam, Ajoy Kumer   +3 more
doaj   +1 more source

A Naphthalimide‐Based NIR‐Emissive AIE Photosensitizer for Synergistic Apoptosis/Ferroptosis‐Mediated Antitumor Therapy and Broad‐Spectrum Bacterial Inactivation With Rapid Wound Healing

Advanced Healthcare Materials, EarlyView.
An ionic naphthalimide AIE photosensitizer (PS), TPAPV‐NIM‐M, anchors to cellular and bacterial membranes, emits in the far‐red/near‐infrared (NIR) region, and efficiently generates reactive oxygen species (ROS) under white light. Its membrane‐localized photodynamic action drives apoptosis/ferroptosis‐mediated tumor suppression and broad‐spectrum ...
Sayed Mir Sayed, Zeeshan Tahir, Fahri Alkan, Yavuz Nuri Ertas   +3 more
wiley   +1 more source

Spiro‐Phenothiazine Hole‐Transporting Materials: Unlocking Stability and Scalability in Perovskite Solar Cells

Advanced Materials, EarlyView.
Fluorene‐functionalized spiro‐phenothiazine (PTZ‐Fl) exhibits strong Li+ affinity and thermal stability, enabling a PCE of 25.75% in small‐area cells and 22.07% in 25 cm2 modules. Under ISOS‐L3 conditions, PTZ‐Flbased devices retain over 80% efficiency after 1000 hours, demonstrating superior stability and scalability compared to spiro‐OMeTAD for next ...
Javier Urieta‐Mora, Seung Ju Choi, Jaeki Jeong, Silvia Orecchio, Inés García‐Benito, Manuel Pérez‐Escribano, Joaquín Calbo, Likai Zheng, Minseop Byun, Seyeong Song, Gi‐Hwan Kim, Shaik M. Zakeeruddin, Seog‐Young Yoon, Yimhyun Jo, Agustín Molina‐Ontoria, Enrique Ortí, Nazario Martín, Michael Grätzel   +17 more
wiley   +1 more source

Unoccupied orbital energies of 1,4-benzenedithiol and the HOMO–LUMO gap

Chemical Physics Letters, 2008
Abstract The energies of the temporary anion states of 1,4-benzenedithiol (BDT) are determined by electron scattering and compared with those computed by density functional theory (DFT) and Hartree–Fock (HF) methods. Using semi-empirical scalings derived from the ionization energies and electron affinities of a series of phenyl–ethynyl compounds, we ...
Scheer, Adam M., Gallup, Gordon A, Burrow, Paul   +2 more
openaire   +2 more sources

Counterintuitive Fluorescence Blue Shift in Symmetry Breaking Dicationic Bis(indolium) with Two‐Photon Absorption Properties for NIR Living Cell Imaging

Advanced Materials, EarlyView.
Highly water‐soluble dicationic bis(indolium) dyes have been prepared, showing excellent two‐photon absorption and light emission. Their fluorescence behavior discloses an unusual increasing blue shift with increasing solvent polarity, which, in parallel, is beneficial for enhanced detection in biological media.
Carlos Benitez‐Martin, Jose M. Marin‐Beloqui, Juan T. López Navarrete, Juan Casado, Francisco Najera, Ezequiel Perez‐Inestrosa   +5 more
wiley   +1 more source

Geometries, Electronic Structures, Bonding Properties, and Stability Strategy of Endohedral Metallofullerenes TM@C₂₈ (TM = Sc⁻, Y⁻, La⁻, Ti, Zr, Hf, V⁺, Nb⁺, Ta⁺)

Inorganics
We performed quantum chemical calculations on the geometries, electronic structures, bonding properties, and stability strategy of endohedral metallofullerenes TM@C28 (TM = Sc−, Y−, La−, Ti, Zr, Hf, V+, Nb+, Ta+). Our calculations revealed that there are
Dong Liu, Yuan Shui, Tao Yang
doaj   +1 more source