Results 61 to 70 of about 115,198 (295)

HOMO and LUMO energies and natural population analysis charges from DFT^a. [PDF]

, 2016
HOMO and LUMO energies and natural population analysis charges from DFTa.
Stefan Mebs (1455724), Michael Haumann (1455718), Sandra E. Hennig (3158502), Sebastian Goetzl (3158499), Peer Schrapers (1625575), Holger Dobbek (25368), Holger Dau (1625578)   +6 more
core   +1 more source

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

Compounds derived from flavonoids for photovoltaic applications. Computational chemical investigations

Journal of the Turkish Chemical Society, Section A: Chemistry, 2018
In this paper, we present a quantum chemical analysis of geometries and optoelectronic properties of a series of flavonoids and derivatives with the aim to research new molecules for applications in the fields of chemical physics and materials science ...
Rachid Kacimi, Tayeb Abram, Lahcen Bejjit, Mohammed Bouachrine   +3 more
doaj   +1 more source

HOMO-LUMO Maps for Fullerenes.

Acta chimica Slovenica, 2010
The HOMO-LUMO map is found to be a useful tool for classifying ?$\pi$?-electron configurations of fullerenes and identifying research questions about their adjacency spectra.
Fowler, Patrick W., Pisanski, Tomaž
openaire   +2 more sources

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

Energy Level Modulation of HOMO, LUMO, and Band‐Gap in Conjugated Polymers for Organic Photovoltaic Applications [PDF]

, 2013
To devise a reliable strategy for achieving specific HOMO and LUMO energy level modulation via alternating donor‐acceptor monomer units, we investigate a series of conjugated polymers (CPs) in which the electron withdrawing power of the acceptor group is
Yutaka Ie, Elizabeth W. Coir, Bong‐Gi Kim, Chen, Chelsea, Hashemi, Hossein, Aso, Yoshio, Kim, Bong‐gi, Kieffer, John, Hossein Hashemi, Xiao Ma, Chelsea Chen, Green, Peter F., Yoshio Aso, Jinsang Kim, Kim, Jinsang, Coir, Elizabeth W., Peter F. Green, John Kieffer, Ie, Yutaka, Ma, Xiao   +19 more
core   +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

Deep Learning-Driven Molecular Generation and Electrochemical Property Prediction for Optimal Electrolyte Additive Design

Applied Sciences
Recently, generative models have rapidly advanced and are being applied to various domains beyond vision and large language models (LLMs). In the field of chemistry and molecular generation, deep learning-based models are increasingly utilized to reduce ...
Dongryun Yoon, Jaekyu Lee, Sangyub Lee
doaj   +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

Speculative analysis on the electronic structure, IR assignments and molecular docking of N-{4-[(4-amino-3-phenyl-1H-pyrazolo[3,4-d]pyrimidin-1-yl)sulfonyl]phenyl}acetamide, an anti-amoebic agent

Heliyon, 2020
An exhaustive quantum mechanical calculations on a pharmaceutically critical molecule N-{4-[(4-amino-3-phenyl-1H-pyrazolo[3,4-d]pyrimidin-1-yl)sulfonyl]phenyl}acetamide have been investigated through the B3LYP/6-31G∗∗ Density Functional and HF/6-31G ...
Bindesh Kumar Shukla, Umesh Yadava
doaj   +1 more source