Results 101 to 110 of about 41,596 (260)

Insight into the Effects of Electrostatic Potentials on the Conversion Mechanism of the Hydrogen-Bonded Complexes and Carbon-Bonded Complexes: An Ab Initio and Quantum Theory of "Atoms in Molecules" Investigation. [PDF]

ACS Omega, 2019
Chu R, Zeng Y, Liu M, Zheng S, Meng L.
europepmc   +1 more source

Side‐Chain‐Induced Interlayer Slipping in Metalloporphyrin COFs Enables Microenvironment and Spin‐State Regulation for Photocatalytic CO2 Reduction

Advanced Materials, EarlyView.
Alkoxy chain length drives a continuous transition from eclipsed AA to a serrated, slipped AA* configuration over Co‐porphyrin COFs. A moderate slip both contracts the pore channel to enrich CO2 and suppress hydrogen evolution, and enhances collective high‐spin of Co sites, which delivers a record CO production rate with high selectivity.
Jie He, Qingxuan Chen, Minxian Zhang, Wenhao Zhao, Aoni Xu, Jinqiang Zhang, Hongqi Sun, Shaobin Wang, Xiaoguang Duan   +8 more
wiley   +1 more source

Quantum Topological Atomic Properties of 44K molecules

Scientific Data
We present a data set of quantum topological properties of atoms of 44K randomly selected molecules from the GDB-9 data set. These atomic properties were obtained as defined by the quantum theory of atoms in molecules (QTAIM) within an atomic basin, a ...
Brandon Meza-González, David I. Ramírez-Palma, Pablo Carpio-Martínez, David Vázquez-Cuevas, Karina Martínez-Mayorga, Fernando Cortés-Guzmán   +5 more
doaj   +1 more source

Topology and quantum theory of atoms in molecules and crystals [PDF]

Acta Crystallographica Section A Foundations of Crystallography, 1996
openaire   +1 more source

Hierarchical Flexible Ceramic Nanofiber Membrane for Simultaneous Membrane Distillation and Photocatalytic Hydrogen Evolution

Advanced Materials, EarlyView.
A hierarchical flexible ceramic nanofiber membrane integrates a La‐stabilized ZrO2 scaffold with superhydrophobic UiO‐66‐NH2/CdS heterojunctions. The gas–liquid–solid interfacial architecture sustains vapor‐selective desalination, visible‐light charge separation, and rapid H2 extraction, enabling simultaneous freshwater production and photocatalytic ...
Pengfei Lin, Xiaochen Lu, Jiawei Sun, Shuai Guo, Xinping He, Chunhai Yi, Zhenyao Wang, Jiaxin Guo, Swee Ching Tan, Alicia Kyoungjin An   +9 more
wiley   +1 more source

Electrolyte Engineering Challenges and Opportunities for Next‐Generation Aqueous Ammonium‐Ion Batteries

Advanced Materials, EarlyView.
Aqueous ammonium‐ion batteries (AAIBs) face a hydrogen‐bond paradox: the HB network enables fast NH4+ transport but triggers water decomposition. This review dissects this dilemma, evaluates multiple electrolyte engineering strategies, and outlines four future directions for next‐generation AAIB design ABSTRACT Aqueous ammonium‐ion batteries (AAIBs ...
Zi‐Hang Huang, Xiaoyu Liu, Shuai Mao, Lingfeng Zhu, Zhijun Wu, Hongge Pan, Tianyi Ma   +6 more
wiley   +1 more source

Decoding Synergistic Pathways in Bimetallic MOFs for Advanced Oxidation Processes

Advanced Materials, EarlyView.
This review presents a unified framework linking metal pairing and framework design with electronic structure, redox cycling, oxidant activation, reactive‐species generation, and catalytic performance across photocatalytic and oxidant‐based BMOF‐AOPs. The resulting design principles guide the development of hydrolytically stable and efficient BMOFs for
Karim El‐Naggar, Huayang Zhang, Shaobin Wang   +2 more
wiley   +1 more source

Lattice Strain and Built‐In Field Synergistically Boost Urea Oxidation via Dynamic NiOOH Mediation at Multiphase Heterointerfaces

Advanced Materials, EarlyView.
A sulfur‐doped lignin‐derived carbon‐coated Ni‐NiO‐MoO2 nanorod array was synthesized, exhibiting enhanced UOR performance ‐ due to lattice‐strain and built‐in electric field effects by multiphase heterogeneous interface in Ni‐NiO‐MoO2@SC, excellent corrosion resistance, mass‐transport ability, and long‐term stability (500 mA cm−2 at 1.53 V for 500 h ...
Jiawei Li, Liancen Li, Guangfu Qian, Zishan Cai, Yiping Cao, Yihao Xu, Ruyu Zhang, Jinli Chen, Changzhou Chen, Panagiotis Tsiakaras   +9 more
wiley   +1 more source

Alloying‐Controlled Tuning of Interfacial Spin‐Orbit Interaction and Magnetic Damping in Crystalline FeCo Thin Films Grown on GaAs(001)

Advanced Materials, EarlyView.
The interfacial spin‐orbit interaction in single‐crystalline Fe1−xCox thin films grown on GaAs(001) can be continuously tuned via alloying. Using spin‐orbit ferromagnetic resonance, the authors find that the interfacial spin‐orbit fields exhibit a nonmonotonic dependence on Co concentration, with a minimum at 20% Co. ABSTRACT The discovery of intrinsic
Hongrui Lao, Matthias Kronseder, Zhe Yuan, Thomas Narr, Thomas N. G. Meier, Nadine Mundigl, Xianlin Qu, Zhongchang Wang, Christian H. Back, Lin Chen   +9 more
wiley   +1 more source

Relativistic Quantum Theory of Atoms and Molecules [PDF]

, 2007
openaire   +1 more source