Results 131 to 140 of about 134,957 (331)

C5 Pentacle Structures: A Localization‐Delocalization Matrices Approach

ChemistryOpen
This article explores the possible presence of a pentacle valence bond structure in C 5 cyclic molecules. At this end, we have used quantum chemistry tools to elucidate the possible arrangement and the nature of chemical bonds within linear, cyclic, and ...
Dr. Julien Pilmé, Dr. Riccardo Spezia
doaj   +1 more source

Valence Bond Insights into the H-Abstraction Barrier in Cytochrome P450

Molecules
The valence bond (VB) framework is widely recognized as a powerful tool for elucidating the electronic origins of activation energy barriers in chemical reactions.
Enhua Zhang, Hajime Hirao
doaj   +1 more source

Software BVStr for Analyzing the Structure of Crystal and Surface Based on the Bond Valence Theory [PDF]

, 2002
Qi Li, Xiaoquan Wen, Xiaohai Cai, Xianrong Wang, Youchang Xie   +4 more
openalex   +1 more source

Multi‐Ion Doping Controlled CEI Formation in Structurally‐Stable High‐Energy Monoclinic‐Phase NASICON Cathodes for Sodium‐Ion Batteries

Advanced Functional Materials, EarlyView.
The graphical abstract illustrates the synthesis pathway, morphological feature, and thermodynamic feasibility of entropy‐engineered NASICON cathodes for sodium‐ion batteries. Abstract Overcoming the energy density limitations of sodium‐ion batteries (NIBs) requires innovative strategies to optimize cathode materials.
Sharad Dnyanu Pinjari, Vignesh Mahalingam, Purandas Mudavath, Malavika Aarayil, Tasdique Arman, Ipsita Pal, Dipan Kundu, Raghavan Ranganathan, Ashok Kumar Nanjundan, Rohit Ranganathan Gaddam   +9 more
wiley   +1 more source

High‐Entropy Perovskite Nanofibers for Bifunctional Air Electrodes in Reversible Protonic Ceramic Electrochemical Cells

Advanced Functional Materials, EarlyView.
High‐entropy perovskite nanofibers serve as robust and active bifunctional air electrodes in reversible protonic ceramic electrochemical cells. Their compositional complexity stabilizes the lattice, enriches oxygen vacancies, and accelerates surface exchange.
Hyeonggeun Kim, Incheol Jeong, Seeun Oh, Dongyeon Kim, Kang Taek Lee   +4 more
wiley   +1 more source

Theory of quasi-exact fault-tolerant quantum computing and valence-bond-solid codes

, 2021
Wang, Dong-Sheng, Yun-Jiang Wang, Ningping Cao, Bei Zeng, Raymond Laflamme   +4 more
openalex   +1 more source

Bonding in benzodicyclobutadiene isomers: insights from modern valence bond theory

, 2014
David L. Cooper, Peter B. Karadakov
  +4 more sources

Synergistic Fluorine and Cyanide Co‐Modification to Reinforce Photoinduced Excitons Formation and Transfer for Efficient CO2 Photoreduction

Advanced Functional Materials, EarlyView.
An advanced F‐doped and ─CN group co‐modified FCCN is developed. Due to the synergistic effects of co‐modification in promoting photogenerated exciton generation, enhancing charge kinetics, expanding active interfacial areas, and optimizing CO2 interfacial reactions, the FCCN photocatalyst demonstrates excellent catalytic performance and high ...
Sheng‐Qi Guo, Qingqing Dong, Xiaodong Sun, Ziqi Zhang, Linda Wang, Lei Bao, Bozhan Li, Hui Li, Yanrui Li, Tianyi Ma   +9 more
wiley   +1 more source

Local Thermal Conductivity Patterning in Rotating Lattice Crystals of Anisotropic Sb2S3

Advanced Functional Materials, EarlyView.
Microscale control of thermal conductivity in Sb2S3 is demonstrated via laser‐induced rotating lattice crystals. Thermal conductivity imaging reveals marked thermal transport anisotropy, with the c axis featuring amorphous‐like transport, whereas in‐plane directions (a, b) exhibit 3.5x and 1.7x larger thermal conductivity.
Eleonora Isotta, Rosemary Wynnychenko, Binayak Mukherjee, Jack Kaman, Hrushikesh Sahasrabuddhe, Jiongzhi Zheng, Anubhav Jain, Geoffroy Hautier, Alexandra Zevalkink, Evan Musterman, Volkmar Dierolf, Himanshu Jain, G. Jeffrey Snyder, Oluwaseyi Balogun   +13 more
wiley   +1 more source

The Electronic Structure and Bonding in Some Small Molecules

Molecules
The electronic structures of the first- and second-row homonuclear diatomics, XeF2, and the weakly bound dimers of nitric oxide and nitrogen dioxide molecules in their ground states are discussed in terms of molecular orbital (MO) theory and, where ...
George B. Bacskay
doaj   +1 more source