Results 221 to 230 of about 1,238,882 (296)

Computational identification of novel SIRT4 inhibitors for diabetic nephropathy using pharmacophore modeling, molecular simulations, and DFT calculations. [PDF]

PLoS One
He W, Chen J.
europepmc   +1 more source

In Situ Formation of Ni‐P‐O‐C Interfaces in DLP‐Printed Carbon Microlattices for Efficient Alkaline Hydrogen Evolution

Advanced Materials Technologies, EarlyView.
Graphical abstract illustrating the fabrication of Ni–P–O–C porous carbon microlattice electrodes by DLP printing of Ni/P precursor‐containing resin followed by high‐temperature carbonization. The resulting conductive microlattice acts directly as the HER cathode in alkaline electrolyte, where in situ formed Ni–P–O–C interfaces provide active sites for
Muzahir Ali, Seongmin Lee, Tasadduq Hussain, Young Kyu Kim, Md. Ali Asgar, Jung Bin In, Seok‐min Kim   +6 more
wiley   +1 more source

New Zinc(II) Coordination Compound with 1,10-Phenanthroline and Maleate: Comprehensive Structural Analysis, Periodic-DFT Calculations, and Evaluation of Biological Potential. [PDF]

ACS Omega
de Oliveira Neto JG, Viana JR, Valerio ARP, da Silva Neto OC, da Silva LFL, Ayala AP, Souto EB, Dos Santos AO, Lang R.   +8 more
europepmc   +1 more source

Dynamic Fluorescence Modulation via Light‐Driven Competitive Protonation

Advanced Optical Materials, EarlyView.
A two‐component molecular system demonstrates reversible, light‐driven fluorescence write–erase cycling and thermal imaging. Illumination of a merocyanine photoacid transfers a proton to a highly efficient fluorescent pyridinium dye, switching its emission color; thermal relaxation reverses the process in the dark.
Serena X. Liu, Moritz E. Kleybolte, Colin van Dyck, Sergey I. Vagin, Preeti Gahtori, Antonio Scarpati, Razieh Firouzihaji, Diogo A. Galico, Ulrich S. Schubert, Julianne Gibbs, Alkiviathes Meldrum   +10 more
wiley   +1 more source

Natural talc: a basic, cost-effective, and available catalyst for the one-pot synthesis of dihydropyranochromenes and pyranopyrazoles, along with related DFT calculations. [PDF]

Sci Rep
Dehghanizadeh A, Mirjalili BBF, Basharnavaz H.   +2 more
europepmc   +1 more source

Laser‐Induced Ultrafast Magnetic Phase Transition in 2D Van Der Waals Antiferromagnetic Heterostructures

Advanced Science, EarlyView.
In this work, ultrafast laser‐induced spin transfer and spin relaxation dynamics in 2D van der Waals antiferromagnetic CrI3/CrGeTe3 heterostructures are investigated. Laser excitation is demonstrated to induce pronounced interlayer nonequilibrium spin dynamics and ultrafast magnetic moment reconstruction, driving a transition from an antiferromagnetic (
Yang Wu, Fulu Zheng, San‐Dong Guo, Thomas Frauenheim, Zhaobo Zhou, Junjie He   +5 more
wiley   +1 more source

Electrochemical and Optical Experiments and DFT Calculations of 1,4,6,8-Tetrakis((<i>E</i>)-2-(thiophen-2-yl)vinyl)azulene. [PDF]

Molecules
Musina Borsaru C, Brotea AG, Cristea M, Stanciu G, Stefaniu A, Ungureanu EM.   +5 more
europepmc   +1 more source

Overcoming the Trade‐Off Between Magnetic Coupling and Electrical Insulation in Soft Magnetic Materials via Nanochain Engineering

Advanced Science, EarlyView.
This study employs a nanochain engineering approach combined with an in situ oxidation strategy to fabricate self‐insulating iron‐based magnetic nanochains, addressing the challenge of balancing magnetic coupling and electrical insulation in soft magnetic materials.
Dingrong Zuo, Lichen Liu, Haibo Ke, Rongsheng Bai, Huaping Ding, Jing Zhou, Zhenxiang Cheng, Peng Yu, Weihua Wang   +8 more
wiley   +1 more source

Flavonoids as Promising Akt1 Inhibitors in Cancer Medicine: Insights From Molecular Docking, Dynamics, DFT Calculations, and In Vitro Validation. [PDF]

Cancer Rep (Hoboken)
Jamshidi S, Eghbalian A, Shojaei S, Taherkhani A, Feizi-Dehnayebi M.   +4 more
europepmc   +1 more source

From Pores to Pavement: Advanced Modeling of Aluminosilicates for Scalable Carbon Capture in Concrete

Advanced Science, EarlyView.
This study presents a transferable modeling framework for carbon capture using aluminosilicates, integrating Universal Isotherm Modeling with experimental data. It reveals how ultramicropores, alumina content, and amine functionalization influence CO2 adsorption energetics.
Pooja Anil Kumar Nair, Jéssica de O. N. Ribeiro, Murilo Daniel de Mello Innocentini, Kevin Paine, Juliana Calabria‐Holley   +4 more
wiley   +1 more source