Results 211 to 220 of about 9,469,736 (295)

Synthesis and evaluation of novel 3,5-dinitrobenzoyl substituted amino acid hydrazides against <i>Mycobacterium tuberculosis</i>. [PDF]

RSC Med Chem
Alsalem FM, Brown AK, Crowhurst AK, Taylor CA, Larkin LG, Gill JH, Sellars JD.   +6 more
europepmc   +1 more source

Breaking the Polarity–Coordination Coupling in Electrolyte Design for High‐Voltage Lithium Batteries

Advanced Energy Materials, EarlyView.
Steric and electronic co‐regulation of 2,2,2‐trifluoro‐N, N‐dimethylethylamide (DMTFA) decouples high polarity from strong Li+ coordination, creating an anion‐mediated pseudo‐weakly solvating electrolyte. This design lowers Li+ desolvation barriers, enhances Li+ mobility, and builds B‐, F‐, and N‐rich inorganic interphases, enabling stable 3.0–4.6 V ...
Xue Li, Shangquan Zhao, Yifan Wu, Naigen Zhou, Fei Luo, Runze Liu, Chengjin Peng, Junzhi Li, Stefano Passerini, Shan Fang   +9 more
wiley   +1 more source

Multiscale Free-Energy Methods for Protonation-Coupled Light-Responsive Binding of Ionizable Photoswitchable eDHFR Inhibitors. [PDF]

J Chem Inf Model
Khavani M, Reddy KD, Neupane P, Costa GJ, Khalvati L, Liang R.   +5 more
europepmc   +1 more source

A Fluorine‐Free, Low Ion Pair Electrolyte for Transition Metal‐Free and Halogen‐Free Sodium Batteries

Advanced Energy Materials, EarlyView.
Fluorine‐containing electrolytes dominate modern rechargeable batteries, yet the fundamental design principles for fluorine‐free systems remain largely unexplored. We demonstrate that fluorine‐free electrolyte chemistry can simultaneously achieve long cycle life, fast charging, and stable interphase formation in sodium‐ion batteries.
Dawei Xia, Pengcheng Li, He Zhou, Xu Feng, Dennis Nordlund, Weibo Huang, Ge Li, Feng Lin   +7 more
wiley   +1 more source

Descriptor‐Guided Computational Screening of Non‐Fullerene Acceptor Cores for Organic Solar Cells

Advanced Energy Materials, EarlyView.
We screen over 4000 non‐fullerene acceptors using their ionization energy, electron affinity, quadrupole, and dipole moments to select the top‐ten candidates for a given donor polymer. The workflow recovers known high‐performance motifs and reveals how molecular components influence material properties.
Kun‐Han Lin, J. Terence Blaskovits, Wenlan Liu, Shu‐Yi Hu, Kuei‐Jhong Lin, Sandeep Sharma, Julien Gorenflot, Martin Heeney, Frédéric Laquai, Denis Andrienko   +9 more
wiley   +1 more source

Exploring the Ligand Chemical Space of the [Cr(TpmR)2]2+ Spin-Crossover Family. [PDF]

Inorg Chem
Garcia-Duran A, Pro P, Cirera J.
europepmc   +1 more source

Mechanistic Origin of Capacity Limitation in Sidorenkite‐Type Na3‐xFe(PO4)(CO3) Carbonophosphate Cathodes for Na‐Ion Batteries

Advanced Energy Materials, EarlyView.
The potential–capacity profile reveals a one‐electron limitation in sidorenkite Na3−xFe(PO4)(CO3). Structural analysis shows that Fe4+ formation induces lattice strain and suppresses electronic conductivity, blocking further Na extraction. These findings establish key design rules: preserve crystallinity, avoid Jahn–Teller–active d4 configurations, and
Samuel Franz Gatti, Simon Krarup Steensen, Łukasz Kondracki, Haolan Fang, Moulay Sougrati, Ivano E. Castelli, Andrea Testino, Sigita Trabesinger   +7 more
wiley   +1 more source

DFT Investigation of 4-Mercaptoimidazole-Copper(I/II) Redox Chemistry and C2-Substituent Effects: A Minimal Scaffold Study of Ovothiol-Type Redox Cycling. [PDF]

Molecules
Ha DT, Trinh TT.
europepmc   +1 more source

Nickel‐Free Perovskite Solar Cells Enabled by Self‐Assembled Monolayers: A Pathway to Efficient and Recyclable Devices

Advanced Energy Materials, EarlyView.
Replacing toxic NiOx with phenyl‐substituted phosphonic‐acid carbazole monolayers (Ph‐5PACz) yields inverted perovskite solar cells that are efficient and recyclable. The nickel‐free interface reaches 25.3% efficiency and enables closed‐loop ITO recovery with near‐98% performance retention, while life‐cycle and techno‐economic analyses confirm lower ...
Yanxue Wang, Roman Kučera, Sinuhé Perea‐Puente, Mykhailo Sytnyk, Andrew Hainer, Zijian Peng, Savannah Bennett, Juan S. Rocha‐Ortiz, Albert These, Hakan U Dag, Qi Fan, Anastasia Barabash, Zhenni Wu, Chaohui Li, Jens Hauch, Olga Kasian, Christoph J. Brabec, Ian Marius Peters   +17 more
wiley   +1 more source

Identification of the Acetamide-Chalcone Derivative That Selectively Inhibits ABCG2 Transport Activity. [PDF]

ACS Omega
Gomes de Oliveira AH, Ducas ESA, Kronenberger T, Sousa JCP, Ruginsk BE, Goda K, Rego FGM, Picheth G, Moure VR, Gonçalves PJ, Valdameri G.   +10 more
europepmc   +1 more source