Results 91 to 100 of about 4,981 (238)

Phase Engineering of Nanomaterials (PEN): Evolution, Current Challenges, and Future Opportunities

Advanced Materials, EarlyView.
This review summarizes the synthesis, phase transition, advanced characterization spanning ex situ to in situ and operando techniques, and diverse applications of phase engineering of nanomaterials (PEN). It further outlines key challenges and future opportunities, such as phase stability, architecture control, and artificial intelligence (AI)‐driven ...
Ye Chen, Zhanxi Fan, Jingjie Ge, Qiyuan He, Zhuangchai Lai, Jiawei Liu, Chaoliang Tan, Hua Zhang   +7 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

A Cu2S/NiOOH Heterojunction Enables Highly Selective Ammonia‐to‐Nitrite Electrooxidation at Industrially Relevant Current Densities

Advanced Materials, EarlyView.
Cu2S/NiOOH heterojunction enables efficient ammonia electrooxidation coupled with hydrogen evolution. Interfacial electronic modulation of Ni sites promotes selective NH3‐to‐NO2− electrooxidation at high current density. In a membrane electrode assembly, Cu2S/NiOOH maintains over 90% Faradaic efficiency of nitrite at 800 mA cm−2, highlighting its ...
Ke Wang, Hongzhe Anna Xu, Xin Mao, Xuefei Wang, Min Zheng, Chun‐Chuan Kao, Limei Yang, Jiashu Wang, Boming Sun, Shokoofeh Varshooy, Aijun Du, Qi‐Long Zhu, Jian Liu, Zhenguo Huang   +13 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

Bridging Biosensing and Hardware‐Level Data Security With a Conjugated Radical Polymer

Advanced Materials, EarlyView.
A conjugated radical polymer provides two complementary functions within a common material platform: sensitive dopamine biosensing and device‐specific stochastic electrical responses for security. The work demonstrates a materials‐based approach for combining bioelectronic signal acquisition with hardware‐level authentication while maintaining the ...
Hoyeon Lee, Jaehyoung Ko, Dinh Cung Tien Nguyen, Yeong Kwon Kim, Daeun Kim, Soo Jin Cho, Sung Gap Im, Byung Chul Jang, Byung Joon Moon, Yongho Joo   +9 more
wiley   +1 more source

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

Ionic Cocrystal Programming of Spatial Ionic Organization in Carbon Nitrides Enables Highly Efficient H2O2 Photosynthesis

Advanced Materials, EarlyView.
Ionic cocrystal‐programmed ionic organization establishes a general strategy for electrostatic programming in polymeric photocatalysts. ABSTRACT Controlling the spatial organization of ions in polymeric photocatalysts remains a fundamental challenge for optimizing charge transport and catalytic selectivity in solar‐driven hydrogen peroxide (H2O2 ...
Anna Lo Presti, Zahra Hajiahmadi, Sam A. J. Hillman, Mu Xiao, James R. Durrant, Thomas D. Kühne, Christian Mark Pelicano   +6 more
wiley   +1 more source

Synthesis, Characterization of Novel Azo Compounds as Corrosion Inhibitors for Carbon Steel in HCl, and Their Theoretical Study

Science and Technology Indonesia
Two azo compounds were produced, and their chemical properties were validated using spectroscopic methods (mass and 1H NMR). A potential dynamic polarization approach was employed to evaluate the synthesized derivatives as corrosionreducing materials ...
Hanadi M. Jarallah, Hawraa Kareem Dhaef, Mohammed K. Mohammed, Sadiq M. H. Ismal, Ala’a Ali Hussein   +4 more
doaj   +1 more source

Breaking Bottlenecks in Solid Electrolyte Discovery With Large Artificial Intelligence Models

Advanced Materials, EarlyView.
Large AI models are presented as a route to break key bottlenecks in solid electrolyte discovery by linking materials databases, machine‐learning interatomic potentials, large language models, and autonomous experiments. This perspective highlights how AI can accelerate the identification of solid electrolytes with fast ion transport, stable interfaces,
Eric Jianfeng Cheng, Min Hong, Zhiquan Zeng, Chuanyu Liu, Qian Wang, Melissa Jane Meadowcroft, Vlad Badilita, Carlos Miguel Costa, Senentxu Lanceros‐Méndez, Ying Li, Chenyao Ma, Weibo Gong, Surendra Kumar Martha, Aloysius Soon, Piao Ma, Di Zhang, Teguh Ariyanto, Sudaryanto, Hiroshi Kakinuma, Jie Zhao, Jiayu Peng, Pengfei Ou, Jun Lu, Shin‐ichi Orimo, Hao Li   +24 more
wiley   +1 more source

How Long Is the Coast of Quantum Chemistry? Or, How to Evaluate Density Functional Theory as a Scientific Revolution

Natural Sciences
Distinguishing scientific revolutions from normal science is a subjective, conflicting matter, largely because of the lack of a definite, unambiguous definition.
Sebastian Kozuch
doaj   +1 more source