Results 71 to 80 of about 166,181 (310)
Advanced Functional Materials, Volume 36, Issue 43, 29 May 2026.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 +6 more
wiley +1 more source
Ab initio and density functional theory study of the Monsanto catalytic cycle. [PDF]
, 1997 The results of an effective core potential ab initio and Density Functional Theory (DFT) quantum mechanical study of the rhodium- and iodide- catalysed Monsanto acetic acid cycle are presented.
Griffin, Tim Robert
core
Data in Brief, 2015 We present in this article a pseudopotential (PP) database for DFT calculations in the context of the SIESTA code [1–3]. Comprehensive optimized PPs in two formats (psf files and input files for ATM program) are provided for 20 chemical elements for LDA ...
Pablo Rivero +8 more
doaj +1 more source
Advanced Functional Materials, Volume 36, Issue 43, 29 May 2026.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 +12 more
wiley +1 more source
Emerging DFT Methods and Their Importance for Challenging Molecular Systems with Orbital Degeneracy
Computation, 2019 We briefly present some of the most modern and outstanding non-conventional density-functional theory (DFT) methods, which have largely broadened the field of applications with respect to more traditional calculations.
E. San-Fabián, J. C. Sancho-García
doaj +1 more source
Photoswitchable Conductive Metal–Organic Frameworks
Advanced Functional Materials, Volume 36, Issue 43, 29 May 2026.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 +5 more
wiley +1 more source
Pseudopotentials for high-throughput DFT calculations [PDF]
Computational Materials Science, 2014 The increasing use of high-throughput density-functional theory (DFT) calculations in the computational design and optimization of materials requires the availability of a comprehensive set of soft and transferable pseudopotentials. Here we present design criteria and testing results for a new open-source “GBRV” ultrasoft pseudopotential library that ...
Garrity, Kevin F. +3 more
openaire +2 more sources
Advanced Functional Materials, Volume 36, Issue 43, 29 May 2026.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 +11 more
wiley +1 more source
Energy level alignment and site-selective adsorption of large organic molecules on noble metal surfaces [PDF]
, 2006 In recent two decades, there has been a large interest in organic molecules on metallic as well as insulating substrates. This interest is caused by the need to understand fundamental properties of large organic molecules on solid surfaces at the level
Alkauskas, Audrius
core +1 more source
Predicting electronic structures at any length scale with machine learning
npj Computational Materials, 2023 The properties of electrons in matter are of fundamental importance. They give rise to virtually all material properties and determine the physics at play in objects ranging from semiconductor devices to the interior of giant gas planets.
Lenz Fiedler +7 more
doaj +1 more source