Results 71 to 80 of about 199,150 (290)

Exploring Dipolar Dynamics and Ionic Transport in Metal‐Organic Frameworks: Experimental and Theoretical Insights

Advanced Functional Materials, EarlyView.
In this study, the interplay of dipolar dynamics and ionic charge transport in MOF compounds is investigated. Synthesizing the novel structure CFA‐25 with integrated freely rotating dipolar groups, local and macroscopic effects, including interactions with Cs cations are explored.
Ralph Freund, Arthur Schulz, Peter Lunkenheimer, Maryana Kraft, Thomas Bergler, Harald Oberhofer, Dirk Volkmer   +6 more
wiley   +1 more source

Bias‐Free Highly Efficient and Stable Dye‐Sensitized Photoelectrochemical Cells via Cascade Charge Transfer

Advanced Functional Materials, EarlyView.
A buried‐junction DSPEC design is introduced that leverages cascade charge transfer to enhance efficiency, stability, and versatility. This approach facilitates effective charge transfer and minimizes recombination losses, leading to significant improvements.
Jun‐Hyeok Park, Kyounglim Kim, Jinyoung Lee, Sarang Kim, Gwangsu Yoon, So Yeon Yoon, Jeong Kyeong Lee, Ji‐Wook Jang, Tae‐Hyuk Kwon   +8 more
wiley   +1 more source

Transition state structure detection with machine learningś

npj Computational Materials
Transition structure calculations via quantum chemistry methods have become a staple in modern chemical reaction research. Yet, success rates in optimizing transition structures rely heavily on rational initial guesses and expert supervision.
Yitao Si, Yiding Ma, Tao Yu, Yifan Wu, Yingzhe Liu, Weipeng Lai, Zhixiang Zhang, Jinwen Shi, Liejin Guo, Oleg V. Prezhdo, Maochang Liu   +10 more
doaj   +1 more source

Evidence for O-atom exchange in the O(^1D) + N_2O reaction as the source of mass-independent isotopic fractionation in atmospheric N_2O [PDF]

, 2004
Recent experiments have shown that in the oxygen isotopic exchange reaction for O(^1D) + CO_2 the elastic channel is approximately 50% that of the inelastic channel [Perri et al., 2003].
Blake, Geoffrey A., Liang, Mao-Chang, Miller, Charles E., Muller, Richard P., Yung, Yuk L.   +4 more
core  

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

Exploration of Reaction Pathways and Chemical Transformation Networks

, 2018
For the investigation of chemical reaction networks, the identification of all relevant intermediates and elementary reactions is mandatory. Many algorithmic approaches exist that perform explorations efficiently and automatedly.
Reiher, Markus, Simm, Gregor N., Vaucher, Alain C.   +2 more
core   +1 more source

Advancing Electronic Application of Coordination Solids: Enhancing Electron Transport and Device Integration via Surface‐Mounted MOFs (SURMOFs)

Advanced Functional Materials, EarlyView.
The layer‐by‐layer (LbL) assembly of coordination solids, enabled by the surface‐mounted metal‐organic framework (SURMOF) platform, is on the cusp of generating the organic counterpart of the epitaxy of inorganics. The programmable and sequential SURMOF protocol, optimized by machine learning (ML), is suited for accessing high‐quality thin films of ...
Zhengtao Xu, Christof Wöll, Stefan Bräse   +2 more
wiley   +1 more source

A quantum chemical interaction energy dataset for accurately modeling protein-ligand interactions

Scientific Data, 2023
Fast and accurate calculation of intermolecular interaction energies is desirable for understanding many chemical and biological processes, including the binding of small molecules to proteins.
Steven A. Spronk, Zachary L. Glick, Derek P. Metcalf, C. David Sherrill, Daniel L. Cheney   +4 more
doaj   +1 more source

Hydro-chemical study of the evolution of interstellar pre-biotic molecules during the collapse of molecular clouds

, 2012
One of the stumbling blocks for studying the evolution of interstellar molecules is the lack of adequate knowledge of the rate co-efficients of various reactions which take place in the Interstellar medium and molecular clouds.
Ankan Das, Boogert, Chakrabarti, Chakrabarti, Chakrabarti, Cuppen, Das, Fuente, Gibb, Guelin, Ioppolo, Kuan, Liton Majumdar, Sandip K. Chakrabarti, Snyder, Sonali Chakrabarti, Woon   +16 more
core   +1 more source

NanoMOF‐Based Multilevel Anti‐Counterfeiting by a Combination of Visible and Invisible Photoluminescence and Conductivity

Advanced Functional Materials, EarlyView.
This study presents novel anti‐counterfeiting tags with multilevel security features that utilize additional disguise features. They combine luminescent nanosized Ln‐MOFs with conductive polymers to multifunctional mixed‐matrix membranes and powder composites. The materials exhibit visible/NIR emission and matrix‐based conductivity even as black bodies.
Moritz Maxeiner, Ruben Maile, Murat Cuvalli, Andreas Wolf, Ayisha Komal, Robert Oestreich, Christoph Janiak, Karl Mandel, Alexander Knebel, Klaus Müller‐Buschbaum   +9 more
wiley   +1 more source