Results 81 to 90 of about 23,049 (233)

Hydrogen‐Bond–Driven Ion Retention in Electrolyte‐Gated Synaptic Transistors

Advanced Functional Materials, EarlyView.
Anion molecular design governs ion–polymer interactions in electrolyte‐gated synaptic transistors. Asymmetric anions induce hydrogen‐bond interactions that suppress ion back‐diffusion and stabilize doping, enabling enhanced nonvolatile synaptic properties.
Donghwa Lee, Hyoik Jang, Myeongjin An, Junho Sung, Chaeyeon Han, Eunho Lee   +5 more
wiley   +1 more source

Formation of Quasi‐Decoupling Interface on Li‐Metal Anodes in High Donor Electrolyte

Advanced Functional Materials, EarlyView.
Li‐metal anode (LMA) is stabilized by introducing Li2Te2 as an electrolyte additive for Li‐metal batteries. Upon contact with Li, Li2Te2 spontaneously converts to Li2Te, which electronically isolates Li from dimethyl sulfoxide due to its large bandgap and minimal Bader charge transfer.
Hyerim Kim, Sunggun Lim, Shivam Kansara, Jimin Park, Hyoju Lee, Hyokyeong Kang, Soohyung Park, Chihyun Hwang, Hansu Kim, Jang‐Yeon Hwang   +9 more
wiley   +1 more source

Phytoconstituents of Withania somnifera unveiled Ashwagandhanolide as a potential drug targeting breast cancer: Investigations through computational, molecular docking and conceptual DFT studies. [PDF]

PLoS One, 2022
Gowtham HG, Murali M, Singh SB, Shivamallu C, Pradeep S, Shivakumar CS, Anandan S, Thampy A, Achar RR, Silina E, Stupin V, Ortega-Castro J, Frau J, Flores-Holguín N, Amruthesh KN, Kollur SP, Glossman-Mitnik D.   +16 more
europepmc   +1 more source

Interfacial Adsorption Engineering Enables a Highly Utilized Zinc Anode With 99.9% Coulombic Efficiency

Advanced Functional Materials, EarlyView.
When hydrated zinc ions are deposited onto Cu substrates at practical current densities, the modified Cu enables simultaneously compact zinc growth and suppressed hydrogen evolution. This regulatory effect originates from the superior adsorption of the modified Cu interface, which enhances zincophilicity and the hydrogen desorption barrier, thereby ...
Zhe Zhu, Xiaoqiao Liao, Yihao Long, Mengmeng Yang, Ibrahem O. Baibars, Ruiqi Song, Zhun Shi, Liang He, Chuan Zhao   +8 more
wiley   +1 more source

Exploration of Anti-HIV Phytocompounds against SARS-CoV-2 Main Protease: Structure-Based Screening, Molecular Simulation, ADME Analysis and Conceptual DFT Studies. [PDF]

Molecules, 2022
Murali M, Gowtham HG, Shilpa N, Krishnappa HKN, Ledesma AE, Jain AS, Shati AA, Alfaifi MY, Elbehairi SEI, Achar RR, Silina E, Stupin V, Ortega-Castro J, Frau J, Flores-Holguín N, Amruthesh KN, Shivamallu C, Kollur SP, Glossman-Mitnik D.   +18 more
europepmc   +1 more source

Dipole‐Engineered Conductive Additives for Ultrastable Interphase Evolution in High‐Areal‐Capacity Silicon Anodes

Advanced Functional Materials, EarlyView.
In the work reported herein, dipole‐engineered sulfonated carbon nanofibers enable conductive additives to actively regulate interphase formation in silicon anodes. Polar sulfonyl groups guide electrolyte decomposition to form a compact LiF‐rich interphase while promoting robust integration with silicon.
Song Kyu Kang, Hyeonju Kim, Jeongbin Cho, Minseon Park, Taehun Kim, Seonghun Sin, Won Bae Kim   +6 more
wiley   +1 more source

New Insights and Horizons from the Linear Response Function in Conceptual DFT

, 2019
An overview is given of our recent work on the linear response function (LRF) χ(r, r′) and its congener, the softness kernel s(r, r′), the second functional derivatives of the energy E and the grand potential Ω with respect to the external potential at constant N and μ, respectively.
Geerlings, Paul, Fias, Stijn, Stuyver, Thijs, Ayers, Paul, Balawender, Robert, De Proft, Frank   +5 more
openaire   +2 more sources

In Silico Pharmacokinetics, ADMET Study and Conceptual DFT Analysis of Two Plant Cyclopeptides Isolated From Rosaceae as a Computational Peptidology Approach. [PDF]

Front Chem, 2021
Flores-Holguín N, Frau J, Glossman-Mitnik D.   +2 more
europepmc   +1 more source

Nanobody‐Conjugated Theranostic Prodrug Targeting αvβ3 Integrin Enables Precision Cancer Therapy With Real‐Time Imaging

Advanced Healthcare Materials, EarlyView.
The image shows a schematic form a nanobody‐conjugated theranostic prodrug (NBD) platform targeting tumor‐associated αvβ3 integrin. The NBD system integrates selective nanobody‐mediated tumor recognition, glutathione‐responsive disulfide cleavage for doxorubicin release, and aza‐BODIPY‐based near‐infrared fluorescence for real‐time imaging.
Sanu Karan, Hyunseung Lee, Rema Naskar, Mi Young Cho, Hye Sun Park, Eun Hee Han, Soumyadip Hore, Sun Hee Cho, Truc Ngoc Kim Lam, Taewoong Son, Tae Jung Park, Inkyu Hwang, Jonathan L. Sessler, Kwan Soo Hong   +13 more
wiley   +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