Results 41 to 50 of about 93,451 (264)
Computational data of molybdenum disulfide/graphene bilayer heterojunction under strain
Data in Brief, 2022 The data presented in this paper refer to the research article “Dry and Hydrated Defective Molybdenum Disulfide/Graphene Bilayer Heterojunction Under Strain for Hydrogen Evolution from Water Splitting: A First-principle Study”.
Nicholas Dimakis +3 more
doaj +1 more source
Can We Predict the Isosymmetric Phase Transition? Application of DFT Calculations to Study the Pressure Induced Transformation of Chlorothiazide [PDF]
, 2021 Łukasz Szeleszczuk +4 more
openalex +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 +5 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
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 +11 more
wiley +1 more source
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, 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 +5 more
wiley +1 more source
Advanced Functional Materials, EarlyView.This study uncovers a new switching mechanism in HfO2 and ZrO2, where the absence of a non‐polar layer along the a‐direction induces interaction between polar layers. Consequently, the switching barriers for growth are lower than those for nucleation in this direction, leading to a size‐dependent coercive field that matches experimental observations ...
Kun Hee Ye +6 more
wiley +1 more source
Theoretical and experimental investigation of magnetotransport in iron chalcogenides
Science and Technology of Advanced Materials, 2012 We explore the electronic, transport and thermoelectric properties of Fe1+ySexTe1−x compounds to clarify the mechanisms of superconductivity in Fe-based compounds.
Federico Caglieris, Fabio Ricci, Gianrico Lamura, Albert Martinelli, A Palenzona, Ilaria Pallecchi, Alberto Sala, Gianni Profeta and Marina Putti
doaj +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