Results 221 to 230 of about 134,957 (331)

A study of ab initio generalized valence bond theory: methodology, programming and applications [PDF]

, 1995
Youliang Wang
openalex  

Spin‐Dependent Generation of Surface‐Bound Radicals Toward Selective and Long‐Lasting Water Purification

Advanced Functional Materials, EarlyView.
This study develops a novel atomic engineering strategy to fine‐tune the spin state of α‐Fe2O3 catalysts toward a medium‐spin state, thereby modulating peroxymonosulfate activation and selectively yielding surface‐bound radicals. Compared with free radicals, surface‐bound radicals exhibit moderated oxidation potential, extended lifespan, surface ...
Shuyu Wang, Zhonglin Chen, Jimin Shen, Pengwei Yan, Jing Kang, Binyuan Wang, Shengxin Zhao, Xiaoguang Duan   +7 more
wiley   +1 more source

Representative Random Sampling of Chemical Space. [PDF]

J Chem Theory Comput
Monterrubio-Chanca DJ, von Rudorff GF.
europepmc   +1 more source

Efficient Charge Transport in Zero‐Dimensional Perovskite for Ultrahigh‐Sensitivity X‐Ray Detection

Advanced Functional Materials, EarlyView.
A novel mono‐octahedral 0D Bi‐based Dpy3Bi2I12 perovskite strengthens the internal hydrogen bonds and forms a quasi‐2D lattice, exhibits exceptional charge transport and mobility, achieving high X‐ray sensitivity and ultralow‐dose imaging, and setting a new benchmark for 0D detector performance.
Xin Song, Lijie Wang, Jiayi Wang, Yafeng Xu, Renqian Zhou, Shulin Chen, Partha Maity, Peng Yuan, Yongcao Zhang, Bingyao Shao, Jian‐Xin Wang, Jun Yin, Ren‐Wu Huang, Youyou Yuan, Taimoor Ahmad, Osman M. Bakr, Omar F. Mohammed   +16 more
wiley   +1 more source

Halogen Bonds under Electric Field with Quantum Accuracy and Relativistic Basis Sets. [PDF]

J Phys Chem A
Ottanà G, Mastronardo S, Eminger P, Mráziková K, Trusso S, Saija F, Ferus M, Monsù Scolaro L, Xie J, Tommasini M, Cassone G.   +10 more
europepmc   +1 more source

s‐Orbital Mediated Metavalent Bonding Enables State‐Of‐The‐Art n‐Type AgBiSe2 Thermoelectrics

Advanced Functional Materials, EarlyView.
Metavalent bonding (MVB) underpins the exceptional property portfolio of chalcogenides. Typical MVB solids are mainly found in p‐bonded systems. This work reveals that MVB can also be formed with s‐p orbital interactions upon forming a single‐electron σ‐bond, as exemplified in AgBiSe2.
Binrong Huang, Dasol Kim, Yuan Yu, Jinxuan Zhong, Jianbo Zhu, Yaoling Shen, Yu Guo, Moran Wang, Jiawei Huang, Tu Lyu, Nan Lin, Yongsheng Zhang, Matthias Wuttig, Lipeng Hu   +13 more
wiley   +1 more source

Electronic Structure and Chemical Bonding of MoX Molecules, where X = Li, Be, B, C, N, O, and F. [PDF]

ACS Omega
Androutsopoulos A, Tzeli D.
europepmc   +1 more source

Beyond the Edge: Charge‐Transfer Excitons in Organic Donor‐Acceptor Cocrystals

Advanced Functional Materials, EarlyView.
Complex excitonic landscapes in acene–perfluoroacene cocrystals are unveiled by polarization‐resolved optical spectroscopy and many‐body theory. This systematic study of a prototypical model system for weakly interacting donor–acceptor compounds challenges common views of charge‐transfer excitons, providing a refined conceptual framework for ...
Sebastian Anhäuser, Ana M. Valencia, Sergei I. Ivlev, Marc Zeplichal, Andreas Terfort, Caterina Cocchi, Gregor Witte   +6 more
wiley   +1 more source

Multireference Equation-of-Motion-Driven Similarity Renormalization Group for X-ray Photoelectron Spectra. [PDF]

J Chem Theory Comput
Li S, Zhao Z, Evangelista FA.
europepmc   +1 more source

Atomic‐Level Ionic Displacement Polarization Enhanced Piezocatalytic Hydrogen Evolution in Covalent Organic Frameworks

Advanced Functional Materials, EarlyView.
Two isomorphic COFs were synthesized and compared, including an amphoteric COF (SQ‐TAPT) and a neutral COF (PDA‐TAPT). The ionic bonds in SQ‐TAPT introduce more Born effective charges, thereby enhancing its ionic displacement polarization. Experimental and theoretical calculations demonstrated that SQ‐TAPT exhibited higher polarity and stronger ...
Ge Yan, Xiaodong Sun, Kailai Zhang, Shuai Zhang, Haijun Hu, Hui Li, Zhenglong Li, Hongwei Huang, Liqun Ye, Jiyang Li, Yunling Liu, Hongge Pan, Tianyi Ma   +12 more
wiley   +1 more source