Results 91 to 100 of about 655,640 (396)
Covalently‐Bonded Diaphite Nanoplatelet with Engineered Electronic Properties of Diamond
Advanced Functional Materials, EarlyView.A novel approach to engineering the electronic properties of diamond is reported on the diaphite nanoplatelet consisting of (11¯${{\bar{1}}}$1) planes of diamond nanoplatelet covalently bonded with graphite (0001) planes. The strong sp3/sp2‐hybridized interfacial covalent bonding induces the electron transfer from diamond to graphite, resulting in a ...
Zhaofeng Zhai +9 more
wiley +1 more source
Acta Crystallographica Section E: Crystallographic Communications, 2020 In the title compound, C22H27NO, the piperidine ring adopts a chair conformation. The dihedral angles between the mean plane of the piperidine ring and the phenyl rings are 89.78 (7) and 48.30 (8)°.
P. Periyannan +4 more
doaj +1 more source
Getting excited: Challenges in quantum-classical studies of excitons in polymeric systems [PDF]
, 2016 A combination of classical molecular dynamics (MM/MD) and quantum chemical calculations based on the density functional theory (DFT) was performed to describe conformational properties of diphenylethyne (DPE), methylated-DPE and poly para phenylene ...
Bagheri, Behnaz +2 more
core +4 more sources
Ab initioDFT – the seamless connection between WFT and DFT [PDF]
Molecular Physics, 2010 Orbital-dependent exchange-correlation functionals and potentials play an increasingly important role in Density Functional Theory (DFT). Methods which use explicit orbital-dependent functionals can be viewed as a natural extension to the standard Kohn–Sham (KS) procedure in DFT, that traditionally have used functionals with explicit density-dependence
Grabowski, Ireneusz +2 more
openaire +3 more sources
Imbalanced Surface Charge Induced Phase Segregation in Mixed Halide Perovskites
Advanced Functional Materials, EarlyView.The key factor determining the phase segregation in mixed halide perovskites (MHP) is the intrinsic imbalanced surface charges in the crystal lattice. MHP films with excellent crystallinity and surface morphology can suffer severe phase segregation.
Zixin Zeng +7 more
wiley +1 more source
Accurate and efficient band gap predictions of metal halide perovskites using the DFT-1/2 method: GW accuracy with DFT expense [PDF]
Scientific Reports, 2017 The outstanding optoelectronics and photovoltaic properties of metal halide perovskites, including high carrier motilities, low carrier recombination rates, and the tunable spectral absorption range are attributed to the unique electronic properties of ...
S. Tao, Xi Cao, P. Bobbert
semanticscholar +1 more source
Indonesian Journal of Chemistry, 2021 Computational research based on the Density Functional Theory (DFT) has been performed to explore the electronic structure of monolayer material Transition Metal Dichalcogenides (TMDCs) Molybdenum Dichalcogenides MoXY (X; Y = S; Se) in the first ...
Salsabila Amanda Putri +2 more
doaj +1 more source
, 2013 An implementation of full self-consistency over the electronic density in the DFT+DMFT framework on the basis of a plane wave-projector augmented wave (PAW) DFT code is presented.
Anisimov V I +8 more
core +1 more source
Analytical Gradients for Projection-Based Wavefunction-in-DFT Embedding [PDF]
, 2019 Projection-based embedding provides a simple, robust, and accurate approach for describing a small part of a chemical system at the level of a correlated wavefunction method while the remainder of the system is described at the level of density ...
Ding, Feizhi +3 more
core +3 more sources
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 +6 more
wiley +1 more source