Results 231 to 240 of about 422,052 (292)

FMOe: Preprocessing and Visualizing Package of the Fragment Molecular Orbital Method for Molecular Operating Environment and Its Applications in Covalent Ligand and Metalloprotein Analyses. [PDF]

J Chem Inf Model
Moriwaki H, Kawashima Y, Watanabe C, Kamisaka K, Okiyama Y, Fukuzawa K, Honma T.   +6 more
europepmc   +1 more source

The Nature of Nonclassical Carbonyl Ligands Explained by Kohn-Sham Molecular Orbital Theory. [PDF]

Chemistry, 2020
van der Lubbe SCC, Vermeeren P, Fonseca Guerra C, Bickelhaupt FM.   +3 more
europepmc   +1 more source

Trifluoromethoxylated Electron Acceptor Enabling Ternary Organic Solar Cells with over 20% Power Conversion Efficiency

Advanced Functional Materials, EarlyView.
ABSTRACT In this work, we introduce a trifluoromethoxy (OCF3) group as a pseudo‐halogen terminal group design for non‐fullerene acceptors, which combines strong inductive electron‐withdrawing ability with moderate resonance donation. The as‐synthesized BTP‐OCF3, when benchmarked against its methoxy analogue BTP‐OCH3, demonstrates narrowed bandgap ...
Chunliang Li, Anhai Liang, Shuwei Qiu, Gavin Ho Ming Ng, Aleksandr Sergeev, Joshua Yuk Lin Lai, Bosen Zou, Xianghao Zeng, Jicheng Yi, Hongxiang Li, Junpo Guo, Wei Liu, Jia Yao, Kam Sing Wong, Zhipeng Kan, Sai Ho Pun, He Yan   +16 more
wiley   +1 more source

Fragment molecular orbital-based variational quantum eigensolver for quantum chemistry in the age of quantum computing. [PDF]

Sci Rep
Lim H, Kang DH, Kim J, Pellow-Jarman A, McFarthing S, Pellow-Jarman R, Jeon HN, Oh B, Rhee JK, No KT.   +9 more
europepmc   +1 more source

Voltage‐Gated Dedoping of n‐Doped Poly(benzodifurandione) as an Interfacial Protective Mechanism in Electrochromic Devices

Advanced Functional Materials, EarlyView.
Electrochromic polymer stability under overpotential is improved by inserting an ultrathin, transparent n‐doped poly(benzodifurandione) interlayer between indium tin oxide and a poly(3,4‐propylenedioxythiophene)‐based electrochromic polymer. The interlayer supports rapid switching at operating bias, then becomes resistive near +0.8 V to suppress excess
Priyanka Rout, Palak Mehra, Won‐June Lee, Liyan You, Jianguo Mei   +4 more
wiley   +1 more source

Narrowband multi-resonance pure-red emitters <i>via</i> enhanced molecular orbital delocalization for high-performance organic light-emitting diodes. [PDF]

Chem Sci
Wang X, Hua T, Li N, Chen G, Chen Z, Miao J, Cao X, Yang C.   +7 more
europepmc   +1 more source

Halide‐Dependent Photoluminescence and Heavy‐Atom Effects in Low‐Melting Organic–Inorganic Manganese Halides

Advanced Functional Materials, EarlyView.
Two pyridinium‐based ionic liquid templated hybrid manganese halides, (C4Py)2[MnCl4] and (C4Py)2[MnBr4], display similar bulk structures but show significantly different photoluminescence behaviors due to the bromine heavy‐atom effect. Their stable local Mn environments remain intact even in the molten state, allowing applications such as luminescence ...
Biswajit Bhattacharyya, Christian Balischewski, Jiyong Kim, Tiago Duarte, Lianshe Fu, Rute A.S. Ferreira, Alkit Beqiraj, Iuliia Mikulska, Diego Gianolio, Eric Sperlich, Felix Stete, Wouter Koopman, Christina Günter, Katlen Brennenstuhl, Daniel Van Opdenbosch, Cordt Zollfrank, Armin Wedel, Beth J. Murray, Małgorzata Swadźba‐Kwaśny, Tillmann Klamroth, Michael U. Kumke, Verónica de Zea Bermudez, Andreas Taubert   +22 more
wiley   +1 more source

Design of Task-Specific Ionic Liquids for Capturing CO₂:  A Molecular Orbital Study

, 2006
Guangren Yu, Suojiang Zhang, Xiaoqian Yao, Jianmin Zhang, Kun Dong, Wenbin Dai, Ryohei Mori   +6 more
openalex   +2 more sources

Shape‐Changing Multiphase Microparticles from Complex Liquid Crystal Emulsions

Advanced Functional Materials, EarlyView.
Liquid crystalline network (LCN) microparticles are prepared from single, double (Janus), and triple emulsions through a simple and scalable bulk‐emulsification strategy. Under heating, the particles exhibit robust, reversible, large‐amplitude deformations that depend both on the morphology and the liquid crystals director field configuration.
Marco Turriani, Camilla Parmeggiani, Daniele Martella, Alberto Concellón   +3 more
wiley   +1 more source

Leveraging the Fragment Molecular Orbital and MM-GBSA Methods in Virtual Screening for the Discovery of Novel Non-Covalent Inhibitors Targeting the TEAD Lipid Binding Pocket. [PDF]

Int J Mol Sci
Kim J, Jin H, Kim J, Cho SY, Moon S, Wang J, Mao J, No KT.   +7 more
europepmc   +1 more source