Results 111 to 120 of about 663,691 (274)

Enhancing Optoelectronic Properties in Phthalocyanine‐Based SURMOFs: Synthesis of ABAB Linkers by Avoiding Statistical Condensation with Tailored Building Blocks

Advanced Functional Materials, EarlyView.
A novel phthalocyanine (PC)‐based metal–organic framework (MOFs) is synthesized using ditopic PC linkers obtained through regioselective statistical condensation. The resulting MOF exhibits significant improvements in electronic absorption, thereby enhancing the material's performance in light harvesting and energy conversion.
Lukas S. Langer, Mareen Stahlberger, Xiaojing Liu, Yi Luo, Niklas E. Häußermann, Puja Singhvi, Yidong Liu, Olaf Fuhr, Martin Nieger, Lars Heinke, Thomas Heine, Christof Wöll, Stefan Bräse   +12 more
wiley   +1 more source

Session Computational Chemistry

CHIMIA, 2021
David Spichiger
doaj  

Computational Chemistry for the Identification of Lead Compounds for Radiotracer Development. [PDF]

Pharmaceuticals (Basel), 2023
Hsieh CJ, Giannakoulias S, Petersson EJ, Mach RH.   +3 more
europepmc   +1 more source

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

Computational Chemistry Column: What is Computational Chemistry? A Tentative Answer

CHIMIA, 1992
J. Weber, H. Huber, H. P. Weber
doaj   +2 more sources

Recent updates in click and computational chemistry for drug discovery and development. [PDF]

Front Chem, 2023
Cai JH, Zhu XZ, Guo PY, Rose P, Liu XT, Liu X, Zhu YZ.   +6 more
europepmc   +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

Session Computational Chemistry

CHIMIA, 2023
Céline Wittwer
doaj  

Enhancing Low‐Temperature Performance of Sodium‐Ion Batteries via Anion‐Solvent Interactions

Advanced Functional Materials, EarlyView.
DOL is introduced into electrolytes as a co‐solvent, increasing slat solubility, ion conductivity, and the de‐solvent process, and forming an anion‐rich solvent shell due to its high interaction with anion. With the above virtues, the batteries using this electrolyte exhibit excellent cycling stability at low temperatures. Abstract Sodium‐ion batteries
Cheng Zheng, Qian Yao, Yanan Sun, Hongyu Lv, Zhongchao Bai, Guoliang Zhang, Nana Wang, Jian Yang   +7 more
wiley   +1 more source

Best-Practice DFT Protocols for Basic Molecular Computational Chemistry. [PDF]

Angew Chem Int Ed Engl, 2022
Bursch M, Mewes JM, Hansen A, Grimme S.
europepmc   +1 more source