Results 131 to 140 of about 27,503 (307)

Molecular Structure, Vibrational Spectroscopic (FT-IR, FT-Raman),UV-Vis Spectra, First Order Hyperpolarizability, NBO Analysis, HOMO and LUMO Analysis, Thermodynamic Properties of 2,6-Dichloropyrazine by Ab Initio HF and Density Functional Method

, 2012
M.V.S. Prasad, N. Udaya Sri, A. Veeraiah, V. Veeraiah, Kadali Chaitanya   +4 more
openalex   +2 more sources

Functional Metal Complexes for Solar–Light‐Driven Energy Conversion

Advanced Materials, EarlyView.
This review provides an exhaustive summary of the recent advancements of functional metal complexes in solar‐to‐electrical, ‐chemical, and ‐thermal energy conversion, comprising material categories, design strategies, underlying principles of operation, and identified improvement of performances.
Yanyan Qin, Dou Luo, Miao Zhang, Wai‐Yeung Wong   +3 more
wiley   +1 more source

Mg-MOF-74: A novel material for adsorption and detection of toxic gases

AIP Advances
This study investigated the adsorption characteristics of toxic gases such as CO, H2S, SO2, NH3, and NOx (x = 1,2) on Mg-MOF-74 using the framework of density functional theory as implemented in the Gaussian-09 and Quantum ESPRESSO suites of the programs.
Dipak Adhikari, Ravi Karki, Kapil Adhikari, Nurapati Pantha   +3 more
doaj   +1 more source

2D MOF with Intrinsic Porosity for Colorimetric Volatile Organic Compounds (VOCs) Detection

Advanced Materials, EarlyView.
An uncommon 2D MOF with intrinsic in‐plane porosity that can be mechanically exfoliated undergoes a distinct and reversible colour change upon exposure to various volatile organic compounds. ABSTRACT In this work, we report an uncommon 2D metal–organic framework (MOF) with intrinsic in‐plane porosity that undergoes a distinct and reversible colour ...
Sergio R. Gamarra, Alberto Fernández‐Alarcón, Joaquín Calbo, Enrique Ortí, Guillermo Mínguez Espallargas   +4 more
wiley   +1 more source

Molecular Structure, Experimental and Theoretical Vibrational Spectroscopy, (HOMO-LUMO, NBO) Investigation, (RDG, AIM) Analysis, (MEP, NLO) Study and Molecular Docking of Ethyl-2-{[4-Ethyl-5-(Quinolin-8-yloxyMethyl)-4H-1,2,4-Triazol-3-yl] Sulfanyl} Acetate

, 2022
Merzouk Saidj, Ahmed Djafri, Rachida Rahmani, Nour El Houda Belkafouf, Nourdine Boukabcha, Ayada Djafri, Abdelkader Chouaıh   +6 more
openalex   +2 more sources

Chromatic‐Invariant Photothermal Fabrics Enabled by Narrow‐Bandgap Organic Semiconductors for Wearable Solar Energy Harvesting

Advanced Materials, EarlyView.
A chromatic‐invariant photothermal fabric is fabricated for outdoor activewear, realizing 4°C–8°C heating within 5 min under 1000 W m−2 illumination via NIR absorption, retaining high visible‐light reflectivity and original fabric functions, and achieving >95.3% sterilization in 20 min.
Jingshuai Zhu, Jianming Chen, Shiyu Liao, Jiaxin Zheng, Shiguo Chen, Yuanfeng Wang, Xungai Wang   +6 more
wiley   +1 more source

Single‐Chromophore Homojunction Organic Solar Cells: A Path to Simplicity and Efficiency

Advanced Materials, EarlyView.
This perspective discusses how the intrinsic optoelectronic properties of organic semiconductors, their molecular packing in the solid‐state, and internal energetic gradients within a device can enable free‐charge carrier generation in homojunction organic solar cells.
Shaun McAnally, Paul L. Burn, Paul E. Shaw   +2 more
wiley   +1 more source

Polyether-tethered imidazole-2-thiones, imidazole-2-selenones and imidazolium salts as collectors for the flotation of lithium aluminate and spodumene. [PDF]

RSC Adv, 2023
Acker S, Namyslo JC, Rudolph M, Strube F, Fittschen UEA, Qiu H, Goldmann D, Schmidt A.   +7 more
europepmc   +1 more source

Molecular Docking and Reactive Sites Identification (Homo–Lumo, Mep) of Allicin and Diallyl Disulfide: Potential Anticancer Inhibitor

, 2023
Sevtap Çağlar Yavuz
openalex   +2 more sources

Self‐Assembled Monolayers in p–i–n Perovskite Solar Cells: Molecular Design, Interfacial Engineering, and Machine Learning–Accelerated Material Discovery

Advanced Materials, EarlyView.
This review highlights the role of self‐assembled monolayers (SAMs) in perovskite solar cells, covering molecular engineering, multifunctional interface regulation, machine learning (ML) accelerated discovery, advanced device architectures, and pathways toward scalable fabrication and commercialization for high‐efficiency and stable single‐junction and
Asmat Ullah, Ying Luo, Stefaan De Wolf
wiley   +1 more source