Results 221 to 230 of about 822,340 (280)

Beyond Presumptions: Toward Mechanistic Clarity in Metal‐Free Carbon Catalysts for Electrochemical H2O2 Production via Data Science

Advanced Materials, EarlyView.
Metal‐free carbon catalysts enable the sustainable synthesis of hydrogen peroxide via two‐electron oxygen reduction; however, active site complexity continues to hinder reliable interpretation. This review critiques correlation‐based approaches and highlights the importance of orthogonal experimental designs, standardized catalyst passports ...
Dayu Zhu, Hsi‐wen Wu, Xiao Wang, Jie Zhang   +3 more
wiley   +1 more source

Thrombin activity confinement and dense granule release drive the dynamics of arterial thrombus. [PDF]

PLoS Comput Biol
Bershadsky ES, Nechipurenko DY.
europepmc   +1 more source

Resolving the Structural Duality of Graphene Grain Boundaries

Advanced Materials, EarlyView.
Cantilever ncAFM resolves the atomic structure of grain boundaries in graphene, revealing coexisting stable and metastable types. Both contain pentagon/heptagon defects, but metastable GBs show irregular geometries. Modeling shows metastable GBs form under compression, exhibiting vertical corrugation, while stable GBs are flat.
Haojie Guo, Emiliano Ventura‐Macías, Mariano D. Jiménez‐Sánchez, Nicoleta Nicoara, Pierre Mallet, Jean‐Yves Veuillen, Vincent T. Renard, Antonio J. Martínez‐Galera, Pablo Pou, Julio Gómez‐Herrero, Rubén Pérez, Iván Brihuega   +11 more
wiley   +1 more source

A Novel Implementation of CCSD Analytic Gradients Using Cholesky Decomposition of the Two-Electron Integrals and Abelian Point-Group Symmetry. [PDF]

J Phys Chem A
Melega L, Nottoli T, Gauss J, Lipparini F.   +3 more
europepmc   +1 more source

A Functional 2D Carbon Allotrope Combining Nanoporous Graphene and Biphenylene Segments

Advanced Materials, EarlyView.
The synthesis of a novel nanoporous graphene (NPG) is reported with biphenylene segments via thermal fusion of 12‐armchair porous graphene nanoribbons grown on gold surfaces. Characterization using STM, AFM, and DFT reveals low‐defect semiconducting behaviour and tunable band gaps.
Paula Angulo‐Portugal, Martin Irizar, Longfeng Huang, Mamun Sarker, Mustafa A. Ashoush, Zakaria M. Abd El‐Fattah, Johannes Barth, Frederik Schiller, Afaf El‐Sayed, Fei Gao, Dimas G. de Oteyza, Alexander Sinitskii, Aran Garcia‐Lekue, Martina Corso, Ignacio Piquero‐Zulaica   +14 more
wiley   +1 more source

Computational fluid dynamics-based flow field simulation and optimization of negative-pressure stone removal: stone size, position, and sheath geometry. [PDF]

Sci Rep
Tian C, Liu J, Di Q, Zhang B, Yang B, Xiong L, Liu J.   +6 more
europepmc   +1 more source

Computational assessment of flow dynamics and turbulence generation in hydrofoil-crested weirs. [PDF]

Sci Rep
Ghaderi A, Rezaei AH, Mohammadnezhadaghdam AH, Mohammadnezhad H.   +3 more
europepmc   +1 more source

Aromaticity-Induced Spin State Switching and High-Spin States in Non-Alternant Polyradicals. [PDF]

J Comput Chem
Betkhoshvili S, de P R Moreira I, Poater J, Bofill JM.   +3 more
europepmc   +1 more source

Effect of bread microstructure on internal liquid penetration using the lattice Boltzmann method combined with X-ray micro-computed tomography. [PDF]

Curr Res Food Sci
Zhou H, Gharibi F, Xu X, Kharaghani A, Thévenin D.   +4 more
europepmc   +1 more source

Navigating the mysterious space of evolutionary histories. [PDF]

Proc Natl Acad Sci U S A
Drummond AJ, Popinga A.
europepmc   +1 more source