Results 171 to 180 of about 1,063,587 (296)

Low‐Angle Grain Boundaries and Re‐Segregation in Single‐Crystalline Ni‐Base Superalloys

Advanced Engineering Materials, EarlyView.
This work demonstrates that Re‐segregation at low‐angle grain boundaries (LAGBs) in Ni‐base superalloys is influenced by misorientation angle. Advanced microscopy and atom probe tomography reveal that higher misorientation angles increases Re‐segregation.
Alireza B. Parsa, Aparna Saksena, Alesander Kostka, Pascal Thome, Felicitas Scholz, Alexandre Mussi, Christoph Somsen, Baptiste Gault, Jan Frenzel, Gunther Eggeler   +9 more
wiley   +1 more source

Emergent universal long-range structure in random-organizing systems. [PDF]

Nat Commun
Anand S, Zhang G, Martiniani S.
europepmc   +1 more source

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

The Hitchhiker's Guide to the Surface Code. [PDF]

Entropy (Basel)
Zhang F, Chen J.
europepmc   +1 more source

Psi4 1.1: An Open-Source Electronic Structure Program Emphasizing Automation, Advanced Libraries, and Interoperability.

Journal of Chemical Theory and Computation, 2017
R. Parrish, L. Burns, Daniel G. A. Smith, Andrew C. Simmonett, A. DePrince, E. Hohenstein, U. Bozkaya, A. Sokolov, Roberto Di Remigio, R. M. Richard, U. Bozkaya, Jérôme F Gonthier, Andrew James, Harley R. McAlexander, Ashutosh Kumar, Masaaki Saitow, Xiao Wang, Benjamin P. Pritchard, P. Verma, H. Schaefer, K. Patkowski, R. King, Edward F. Valeev, Francesco A. Evangelista, J. Turney, Daniel Crawford, David Sherrill   +26 more
semanticscholar   +1 more source

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

To Be FAIR: Theory Specification Needs an Update. [PDF]

Perspect Psychol Sci
Van Lissa CJ, Peikert A, Ernst MS, van Dongen NNN, Schönbrodt FD, Brandmaier AM.   +5 more
europepmc   +1 more source

Photoswitchable Conductive Metal–Organic Frameworks

Advanced Functional Materials, EarlyView.
A conductive material where the conductivity can be modulated remotely by irradiation with light is presented. It is based on films of conductive metal–organic framework type Cu3(HHTP)2 with embedded photochromic molecules such as azobenzene, diarylethene, spiropyran, and hexaarylbiimidazole in the pores.
Yidong Liu, Mersad Mostaghimi, Abhinav Chandresh, Saibal Jana, Wolfgang Wenzel, Lars Heinke   +5 more
wiley   +1 more source

Time-Dependent Open-Quantum Approach to Two-Dimensional Electronic Spectroscopy within a GW/BSE Active Space. [PDF]

J Chem Theory Comput
Dall'Osto G, Marsili M, Corni S, Coccia E.   +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