Results 81 to 90 of about 1,180,755 (291)
DFT calculations of solids using WIEN2k
, 2003 The program package WIEN2k allows to perform electronic structure calculations of solids using density functional theory (DFT). It is based on the full-potential (linearized) augmented plane-wave ((L)APW)+local orbitals (lo) method, one among the most ...
Schwarz, Karlheinz
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Advanced Functional Materials, EarlyView.A thermodynamic model that incorporates ferroelectric, antiferroelectric, and antiferrodistortive orders of PbZrO3${\rm PbZrO}_3$ is established and parameterized based on experimental measurements and first‐principles calculations. We derive a Clapeyron‐like equation for describing the temperature‐dependence of critical electric fields for the ...
Zhiyang Wang +3 more
wiley +1 more source
Efficient lattice dynamics calculations for correlated materials with DFT+DMFT
, 2021 Phonons are fundamentally important for many materials properties, including thermal and electronic transport, superconductivity, and structural stability.
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Advanced Functional Materials, EarlyView.A systematic review is conducted to assess the influence of electrode architecture across micro‐ to mesoscopic length scales on electron‐transfer pathways in electrocatalysis. We discuss the structure‐activity relationships in electrocatalytic applications, including resource recovery and environmental remediation, and provide cost‐effective, efficient
Manshu Zhao +6 more
wiley +1 more source
Theoratical calculations of LASO molecule by using DFT/B3LYP and DFT/HSEH1PBE levels
Sakarya Üniversitesi Fen Bilimleri Enstitüsü Dergisi, 2018 L-Argininyarı oksalat (LASO) [C6H15N4O2+.C2HO4-] molekülü sentezlendi ve IR ve 1H NMR ve 13C NMRspektroskopisi P. Vasudevan ve diğerleri tarafından çalışıldı [1].
Hacer Pir
doaj +1 more source
Advanced Functional Materials, EarlyView.A new class of sulfur‐free, oxygen‐bridged dibenzofuran‐based polymers is developed for ultrahigh‐refractive‐index applications. The rigid π‐extended architecture and enhanced molecular polarizability enable exceptional optical performance, combining refractive indices up to 1.848 with high Abbe numbers and full visible transparency. This work offers a
Hend A. Hegazy +5 more
wiley +1 more source
Chitin‐Derived Carbon‐Metal Functional Materials
Advanced Functional Materials, EarlyView.Functional carbon materials are synthesized from combination of biopolymer (chitin) and iron precursors. The resultant material exhibits superior surface area and adsorptive properties compared to carbon materials synthesized directly from pure chitin.
Herry Fang +7 more
wiley +1 more source
Synthesis and Characterization of Cu(I)-Folic Acid Complex A Theoretical and Experimental Study
مجلة بغداد للعلوم, 2016 Copper (I) complex containing folic acid ligand was prepared and characterized on the basis of metal analyses, UV-VIS, FTIR spectroscopies and magnetic susceptibility.
Baghdad Science Journal
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, 2019 The mixed-reference spin–flip time-dependent density functional theory (MRSF-TD-DFT) method eliminates the erroneous spin contamination of the SF-TD-DFT methodology, while retaining the conceptual and practical simplicity of the latter.
Seunghoon Lee (201604) +7 more
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DFT+U Calculations of Transition Metal Doped AlN [PDF]
, 2009 The electronic structure of transition metal (TM = V, Cr, Mn, Fe) doped aluminium nitride was presented. The calculations were made within the DFT and DFT+U approach and the supercell approximation.
Kaczkowski, J., Jezierski, A.
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