Results 231 to 240 of about 228,318 (296)

A Posteriori Error Estimates for Schrödinger Operators Discretized with Linear Combinations of Atomic Orbitals [PDF]

Geneviève Dusson, Geneviève Dusson, Ioanna-Maria Lygatsika   +2 more
openalex   +1 more source

Bimetallic Nanoreactor Activates cGAS‐STING Pathway via mtDNA Release for Cancer Metalloimmunotherapy

Advanced Functional Materials, EarlyView.
A bimetallic Mn–Ca nanoreactor (MCC) is developed as a non‐nucleotide STING nanoagonist for cancer metalloimmunotherapy. MCC induces Ca2+ overload and hydroxyl radical generation, resulting in mitochondrial damage and mtDNA release. The released mtDNA cooperates with Mn2+ to robustly activate cGAS–STING signaling.
Xin Wang Mo, Nguyen Thi Nguyen, LiLi Guo, Ngoc Man Phan, Hyunsu Shin, Tae‐il Kim, Yu Seok Youn, Jaeyun Kim   +7 more
wiley   +1 more source

PySCF-NAO: An efficient and flexible implementation of linear response time-dependent density functional theory with numerical atomic orbitals

, 2018
Peter Koval, Marc Barbry, Daniel Sánchez‐Portal   +2 more
openalex   +2 more sources

Dual‐Functional Additive Regulating Zn2+ Solvation Structure and (002) Plane‐Oriented Deposition for Dendrite‐Free Zn Anodes

Advanced Functional Materials, EarlyView.
Sulfosalicylic acid (SSA) is introduced as a bifunctional additive for Aqueous zinc‐ion batteries. SSA reconstructs the solvation structure of Zn2+ through the synergistic effects of its multiple functional groups, suppressing side reactions while selectively promoting Zn (002) deposition to prevent dendrite formation.
Le Gao, Ni Wang, Xingchen Xie, Liangkui Sun, Li Zhong, Wangbin Ding, Yushuang Tian, Sridhar Komarneni, Wencheng Hu   +8 more
wiley   +1 more source

A Consideration of Atomic Diffusibility of Metal on Carbon Substrate using Ab Initio Molecular Orbital Calculation.

, 2000
Hiromichi Toyota, Takashi Ide, Hidetsugu Yagi, Hidekazu Goto, Katsuyoshi Endo, Kikuji Hirose, Yuzo Mori   +6 more
openalex   +2 more sources

High‐Yield Synthesis of Fe‐NC Electrocatalysts Using Mg2+ Templating and Schiff‐Base Porous Organic Polymers

Advanced Functional Materials, EarlyView.
Fe─NC porous oxygen reduction electrocatalysts are prepared employing a 2,4,6‐Triaminopyrimidine‐based porous organic polymer, a Mg2+ Lewis acid, and a low‐temperature cation exchange protocol. Using the polymer precursor achieves high pyrolysis yields and results in atomically dispersed FeNx sites. The resulting catalysts feature hierarchical porosity
Eliot Petitdemange, Jinjie Zhu, Angus Pedersen, Joseph Parker, S. Esmael Balaghi, Shaohua Li, Silvia Favero, José Ignacio Martínez, Sarah Haigh, Maria‐Magdalena Titirici, Anna Fischer, Jesús Barrio   +11 more
wiley   +1 more source

Studying the Hemibond: High-Level <i>Ab Initio</i> Calculations on Complexes of Atomic Fluorine with Halogenated Organic Molecules. [PDF]

J Phys Chem A
Bucher G.
europepmc   +1 more source

Electrosynthesis of Bioactive Chemicals, From Ions to Pharmaceuticals

Advanced Functional Materials, EarlyView.
This review discusses recent advances in electrosynthesis for biomedical and pharmaceutical applications. It covers key electrochemical materials enabling precise delivery of ions and small molecules for cellular modulation and disease treatment, alongside catalytic systems for pharmaceutical synthesis.
Gwangbin Lee, Sojin Kim, Myeongeun Lee, Kyoungsuk Jin, Jimin Park   +4 more
wiley   +1 more source

Atomic engineering of intrinsic permanent magnetism in MnBi. [PDF]

Sci Rep
Enkhtur U, Odkhuu D.
europepmc   +1 more source

‘Oxygen Bound to Magnesium’ as High Voltage Redox Center Causes Sloping of the Potential Profile in Mg‐Doped Layered Oxides for Na‐Ion Batteries

Advanced Functional Materials, EarlyView.
Na‐ion batteries ‐ Impact of doping on the oxygen redox: The sloping potential of NaMg0.1Ni0.4Mn0.5O2 above 4.0 V is caused by a new redox center (arising from the ‘O bound to Mg’), having a higher potential but being more irreversible compared to the ‘O bound to Ni’.
Yongchun Li, Konstantin Köster, Katherine A. Mazzio, Yanan Sun, Annica I. Freytag, Deniz Wong, Christian Schulz, Götz Schuck, Volodymyr Baran, Alba San Jose Mendez, Marcin Zając, Payam Kaghazchi, Philipp Adelhelm   +12 more
wiley   +1 more source