Results 41 to 50 of about 96,682 (290)

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

QUANTUM CHEMICAL STUDY ON TWO BENZIMIDAZOLE DERIVATIVES

Journal of Amasya University the Institute of Sciences and Technology, 2020
A quantum theoretical study was done on two of benzimidazole derivatives to calculate the energetic behavior of the compounds in the gas phase, where (the density functional theory (DFT), Becke’s three-parameter exchange function and the Lee-Yang-Parr ...
Fatma Kandemirli, Zaid Al-sawaff, Hakan Sezgin Sayıner   +2 more
doaj  

Paradigman sietämätön lumo

Media & Viestintä, 1989
Pertti Hemánus
doaj   +1 more source

Similarity Measurement and Classification of Temporal Data Based on Double Mean Representation

Algorithms, 2023
Time series data typically exhibit high dimensionality and complexity, necessitating the use of specific approximation methods to perform computations on the data.
Zhenwen He, Chi Zhang, Yunhui Cheng
doaj   +1 more source

On-the-fly computation of frontal orbitals in density matrix expansions

, 2017
Linear scaling density matrix methods typically do not provide individual eigenvectors and eigenvalues of the Fock/Kohn-Sham matrix, so additional work has to be performed if they are needed.
Kruchinina, Anastasia, Rubensson, Emanuel H., Rudberg, Elias   +2 more
core   +1 more source

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

The Comparison of Primary, Secondary and Tertiary Amine Ligands on Palladium (II) Complex Ion on Thermo-Physical, Chemical Reactivity, and Biological Properties: A DFT Study

Cumhuriyet Science Journal, 2019
The Palladium is consideredas the catalyst for coupling reaction and useful metal in industry. Thethermo-physical, chemical reactivity and biological interaction are consideredthe most expected parameters for use in any area of the chemical industry ...
Md. Nuruzzaman Sarker, Sunanda Paul, Mohammad Jahidul Islam, Ajoy Kumer   +3 more
doaj   +1 more source

The Nexus Between Electricity Consumption, Economic Growth, and CO₂ Emission: An Asymmetric Analysis Using Nonlinear ARDL and Nonparametric Causality Approach

Energies, 2020
This article examines the asymmetric relationship between electric consumption, economic growth, and carbon dioxide emission in 15 countries over the period 1971−2014.
Philip Chukwunonso Bosah, Shixiang Li, Gideon Kwaku Minua Ampofo, Daniel Akwasi Asante, Zhanqi Wang   +4 more
doaj   +1 more source

Interference enhanced thermoelectricity in quinoid type structures

, 2015
Quantum interference (QI) effects in molecular junctions may be used to obtain large thermoelectric responses. We study the electrical conductance G and the thermoelec- tric response of a series of molecules featuring a quinoid core using density ...
Seldenthuis, J. S., Solomon, G. C., Strange, M., Thijssen, J. M., Verzijl, C. J. O.   +4 more
core   +2 more sources

Modulating Two‐Photon Absorption in a Pyrene‐Based MOF Series: An In‐Depth Investigation of Structure–Property Relationships

Advanced Functional Materials, EarlyView.
This study investigates H4TBAPy‐based metal–organic frameworks (MOFs) ‐ NU‐1000, NU‐901, SrTBAPy, and BaTBAPy ‐ for multiphoton absorption (MPA) performance. It observes topology‐dependent variations in the 2PA cross‐section, with BaTBAPy exhibiting the highest activity.
Simon N. Deger, Helmy Pacheco Hernandez, Yang Cui, Hongxing Hao, Vanessa Ramm, David C. Mayer, Khai‐Nghi Truong, Roland A. Fischer, Jürgen Hauer, Mariana Kozlowska, Alexander Pöthig   +10 more
wiley   +1 more source