Results 141 to 150 of about 1,693,695 (274)

Intermolecular Interactions as Driving Force of Increasing Multiphoton Absorption in a Perylene Diimide‐Based Coordination Polymer

Advanced Functional Materials, EarlyView.
This study uncovers the unexplored role of intermolecular interactions in multiphoton absorption in coordination polymers. By analyzing [Zn2tpda(DMA)2(DMF)0.3], it shows how the electronic coupling of the chromophores and confinement in the MOF enhance two‐and three‐photon absorption.
Simon Nicolas Deger, Anna Mauri, Yang Cui, Sebastian Josef Weishäupl, Ali Deniz Özdemir, Hamad Syed, Aleksandr Ovsianikov, Wolfgang Wenzel, Alexander Pöthig, Jürgen Hauer, Mariana Kozlowska, Roland Augustinus Fischer   +11 more
wiley   +1 more source

Understanding and Optimizing Li Substitution in P2‐Type Sodium Layered Oxides for Sodium‐Ion Batteries

Advanced Functional Materials, EarlyView.
This work explores Li‐substituted P2 layered oxides for Na‐ion batteries by crystallographic and electrochemical studies. The effect of lithium on superstructure orderings, on phase transitions during synthesis and electrochemical cycling and on the interplay of O‐ versus TM‐redox is revealed via various advanced techniques, including semi‐simultaneous 
Mingfeng Xu, Giovanni Gammaitoni, Michael Häfner, Eduardo Villalobos‐Portillo, Carlo Marini, Matteo Bianchini   +5 more
wiley   +1 more source

Computational Structural Engineering: Past Achievements and Future Challenges

Frontiers in Built Environment, 2018
Vagelis Plevris, George C. Tsiatas
doaj   +1 more source

Applying Computational Engineering Modeling to Analyze the Social Impact of Conflict and Violent Events. [PDF]

Entropy (Basel)
Schwebel F, Meynen S, García-Herranz M.
europepmc   +1 more source

Ab Initio Study on 3D Anisotropic Ferroelectric Switching Mechanism and Coercive Field in HfO2 and ZrO2

Advanced Functional Materials, EarlyView.
This study uncovers a new switching mechanism in HfO2 and ZrO2, where the absence of a non‐polar layer along the a‐direction induces interaction between polar layers. Consequently, the switching barriers for growth are lower than those for nucleation in this direction, leading to a size‐dependent coercive field that matches experimental observations ...
Kun Hee Ye, Taeyoung Jeong, Seungjae Yoon, Dohyun Kim, Yunjae Kim, Cheol Seong Hwang, Jung‐Hae Choi   +6 more
wiley   +1 more source

Enhancing Cold Adaptation of Bidomain Amylases by High-Throughput Computational Engineering. [PDF]

Angew Chem Int Ed Engl
Ding N, Jiang Y, Ge R, Shao Q, Shin W, Ran X, Yang ZJ.   +6 more
europepmc   +1 more source

Quantum Emitters in Hexagonal Boron Nitride: Principles, Engineering and Applications

Advanced Functional Materials, EarlyView.
Quantum emitters in hexagonal boron nitride have emerged as a promising candidate for quantum information science. This review examines the fundamentals of these quantum emitters, including their level structures, defect engineering, and their possible chemical structures.
Thi Ngoc Anh Mai, Md Shakhawath Hossain, Nhat Minh Nguyen, Yongliang Chen, Chaohao Chen, Xiaoxue Xu, Quang Thang Trinh, Toan Dinh, Toan Trong Tran   +8 more
wiley   +1 more source

"How would you handle this?" The impact of embedding early patient and public involvement in a biomechanical computational engineering doctoral research project. [PDF]

Res Involv Engagem
Munyebvu T, Lillywhite G, May N, Burson-Thomas C, McGrath C, Metcalf C, Browne M, Dickinson A.   +7 more
europepmc   +1 more source

Single Pair of Weyl Points Evolve From Spin Group‐Protected Nodal Line in Half‐Metallic Ferromagnet V3S4

Advanced Functional Materials, EarlyView.
A spin group (SG)‐based mechanism is proposed to realize a single pair of Weyl points. PT‐symmetric nodal lines (NLs) persist under T‐breaking, protected by the combination of SG and P symmetry. When considering spin‐orbit coupling, the SG‐protected NL will split into Weyl points, which will also induce anomalous transport phenomena arising from ...
Shifeng Qian, Yao Zhang, Xiaowei Sheng, Xiuxian Yang, Gang Zhang, Junfeng Gao, Xiaotian Wang   +6 more
wiley   +1 more source

Computational Engineering of Non-van der Waals 2D Magnetene for Enhanced Oxygen Evolution and Reduction Reactions. [PDF]

ChemSusChem
Guerra Demingos P, Chen Z, Ni X, Singh CV.   +3 more
europepmc   +1 more source