Results 121 to 130 of about 115,198 (295)

Diels-Alder reactions of fluoroallene. An affirmation of homo-lumo control.

Tetrahedron Letters, 1980
Abstract The Diels-Alder reactions of fluoroallene proceed with regiospecific addition to the C 2 C 3 bond. Mechanistic implications of these results are discussed.
Department of Chemistry, University of Florida Gainesville, Florida 32611 U.S.A. ( host institution ), Dolbier, William R. ( author ), Burkholder, Conrad R. ( author )   +2 more
openaire   +2 more sources

Charge‐Encoded Sidechains Enable Deterministic Ion Ingress and Memory Retention in Organic Electrochemical Synaptic Transistors

Advanced Materials, EarlyView.
Organic electrochemical synaptic transistors based on sidechain‐engineered conjugated polyelectrolytes reveal that cationic sidechains enable efficient volumetric ion penetration and dense backbone doping, leading to enhanced transconductance and long‐term synaptic retention.
Haim Kwon, Jihyeon You, Chaeyeon Park, Dong Gue Roe, Ji Hyun Jung, Jeong Ho Cho, Han Young Woo   +6 more
wiley   +1 more source

Molecular structure, vibrational spectroscopic and HOMO/LUMO studies of some organotellurium compounds by quantum chemical investigations [PDF]

, 2015
Quantum mechanical calculations of geometries, energies and vibrational frequencies of organic mercury and tellurium compounds containing azomethine group, molecules a1-a5 and containing azo group, molecules a6-a10 have been undertaken using density ...
Fahad, Tarik Ali, Saeed, Bahjat Ali, Al-Asadi, Rafid Hmedan   +2 more
core   +1 more source

KARAKTERISTIK STRUKTUR ELEKTRONIK KOMPLEKS RUTHENIUM DENGAN LIGAND BIPIRIDIN DAN BISPIDIN: STUDI KOMPUTASI KIMIA SEBAGAI FOTOSENSITIZER DALAM DSSC

Dalton
Penelitian ini menginvestigasi serangkaian kompleks ruthenium dengan substitusi ligand bipiridin dan bispidin yang bervariasi, untuk mengevaluasi potensinya sebagai fotosensitizer dalam sel surya tersensitisasi zat warna (DSSC).
Firmansyah Firmansyah, Ahmad Ridhay
doaj   +1 more source

Origin of Dark Current Robustness in Photomultiplication Organic Photodetectors Enabled by Ionic Conjugated Electron‐Blocking Layers

Advanced Materials, EarlyView.
Ionic conjugated polyelectrolyte electron‐blocking layers enable photomultiplication organic photodetectors with dark current robustness up to −10 V and external quantum efficiencies exceeding 3000%. Fowler–Nordheim tunneling, interfacial dipole, trap density of states, and noise analyses reveal how ionic conjugated polyelectrolytes suppress electron ...
Yelim Kang, Min Hun Jee, Shuai Zhang, Sang Heon Lee, Jung Min Ha, Xingchao Zhao, Xiaoling Ma, Huiseong Shin, Changhwan Shin, Soonyong Lee, Fujun Zhang, Jae Won Shim, Han Young Woo   +12 more
wiley   +1 more source

Protein Corona Formation on Soft Nanocarriers Under Biomimetic Circulatory Flow

Advanced Materials Interfaces, EarlyView.
A biomimetic venous circulation system is developed to study protein corona formation on soft nanocarriers under physiological shear. Liposomes, PLGA nanoparticles, and lipid‐polymer hybrid nanoparticles acquire largely shared but material‐dependent protein coronas that alter surface properties and suppress cellular uptake, highlighting the importance ...
Anamarija Nikoletić, Dominik Simon Müller, Timon Flathmann, Jakob Steuer, Evangelos Natsaridis, Chiara Candino, Abdullah Kahraman, Oya Tagit   +7 more
wiley   +1 more source

Computational investigation of the tunability of HOMO- LUMO levels and band gaps in conducting polymers [PDF]

, 2019
Conducting polymers have received a lot of attention in various fields due to their tunable properties. Density functional theory (DFT) calculations were carried out to investigate the tunable nature of band gaps and HOMO and LUMO levels of polythiophene
Jayasundara, Saumya
core  

Energy Component Analysis for Electronically Excited States of Molecules: Why the Lowest Excited State Is Not Always the HOMO/LUMO Transition. [PDF]

J Chem Theory Comput, 2023
Kimber P, Plasser F.
europepmc   +1 more source

High‐Power Rapid Laser‐Induced Synthesis of Multi‐functional Cobalt Metal‐Organic Framework With an Unprecedented Synthesis Efficiency

Advanced Materials Technologies, EarlyView.
Laser‐assisted synthesis enables rapid (within 1 h) and high‐yield (≥90%) production of Co‐MOFs with mesoporous structures, tunable magnetic and optical properties, and efficient adsorption of N2, CH4, and CO2 for low‐energy gas separation. DFT calculations elucidate the electronic structure and adsorption behavior.
Saliha Mutlu, Bülend Ortaç, Ali Karatutlu, Taylan Gorkan, Engin Durgun, Dilek Soyler, Saniye Soylemez, Jelena Lillepäg, Volkan Filiz, Nergis Arsu, Sevil Savaskan Yilmaz   +10 more
wiley   +1 more source

Scalable training of graph convolutional neural networks for fast and accurate predictions of HOMO-LUMO gap in molecules. [PDF]

J Cheminform, 2022
Choi JY, Zhang P, Mehta K, Blanchard A, Lupo Pasini M.   +4 more
europepmc   +1 more source