Results 51 to 60 of about 13,478,919 (312)

A new parameterization of the DFT/CIS method with applications to core-level spectroscopy [PDF]

Time-dependent density functional theory (TD-DFT) within a restricted excitation space is an efficient means to compute core-level excitation energies, using only a small subset of the occupied orbitals. However, core-to-valence excitation energies are
Aniket, Mandal, Eric, Berquist, John, Herbert   +2 more
core   +2 more sources

Polypyridyl transition metal complexes with application in water oxidation catalysis and dye-sensitised solar cells [PDF]

, 2012
This thesis contains complementary synthetic and computational studies of transition metal complexes with polypyridyl ligands for use either as water oxidation catalysts or for application in dye-sensitised solar cells (DSSCs).
Rudd, Jennifer A.
core   +1 more source

Cryogenic Deformation Behavior of TiAl and Insights Into Embrittlement After High‐Temperature Exposure Combined With Secondary Ion Mass Spectroscopy of Near Surface Chemistry

Advanced Engineering Materials, EarlyView.
Near‐surface deuterium enrichment profiles for different microstructural types of TiAl after exposure at 700 °C in a heavy water‐containing environment. The deuterium levels are significantly higher than expected from natural occurrence, indicating that the heavy water dissociated during the exposure treatment and entered the specimens.
Jonathan D. H. Paul, Alexander Welle, Dirk Matthiessen, Michael Oehring, Fritz Appel, Florian Pyczak   +5 more
wiley   +1 more source

Efficient analysis of phased arrays of microstrip patches using a hybrid generalized forward backward method/Green's function technique with a DFT based acceleration algorithm [PDF]

, 2008
A hybrid method based on the combination of generalized forward backward method (GFBM) and Green's function for the grounded dielectric slab together with the acceleration of the combination via a discrete Fourier transform (DFT) based algorithm is ...
Aydın Çivi, Hatice Özlem, Bakir, Onur, Chou, Hsi-Tseng, ERTÜRK, VAKUR BEHÇET, Civi, Oezlem Aydin, Erturk, Vakur B.   +5 more
core   +1 more source

cuiyist/MoS2-Au-MoS2: DFT codes for MoS2-Au-MoS2

, 2023
<p>DFT codes for MoS2-Au-MoS2</p ...
cuiyist
core   +1 more source

Stabilization of Zn(IV) and N₁₂ backbone in Zn(N₁₂): A quantum-chemical study by DFT method

Учёные записки Казанского университета: Серия Естественные науки
The potential existence of a zinc–nitrogen compound with Zn : N = 1 : 12, a ratio previously unknown for these elements, was shown using three versions of density functional theory (DFT): DFT M06/TZVP, DFT B3PW91/TZVP, and DFT OPBE/TZVP.
D. V. Chachkov, O. V. Mikhailov
doaj   +1 more source

Adjusting Nucleation Chemistry for the Atomic Layer Deposition of Antimony Selenide on Metal Oxide Surfaces

Advanced Engineering Materials, EarlyView.
The ALD precursor bis(trimethylsilyl)selenide is simultaneously a substrate surface inhibitor. It allows for the growth of Sb2Se3 in combination with tris(dimethylamido)antimony, but also silylates surface hydroxyl groups on the substrate if such hydroxyls are present.
Pei‐Chun Liao, Klaus Götz, Johannes Will, Mingjan Wu, Martin Dierner, Patrick Duchstein, Dirk Zahn, Tobias Unruh, Erdmann Spiecker, Julien Bachmann   +9 more
wiley   +1 more source

DFT-Guided Mechanistic Insights into Chemodivergence: A Mixed Explicit–Implicit Solvent Description to Dictate the Chemoselectivity

, 2023
Herein we report a density functional theory (DFT)-guided mechanistic investigation of the nitrile reduction reaction, which exhibits a solvent-dependent chemodivergence.
Debashis Adhikari (1417639), Baishanal Mandal (17089132), Biplab Maji (1353495), Abhishek Kundu (7349183)   +3 more
core   +2 more sources

Computational Study of Antioxidant Activity of Several Turmeric Essential Oil Compounds

Indonesian Journal of Chemistry
Turmeric is well known for its active compound, curcumin, which has significant antioxidant properties. Despite the plant's potential, the antioxidant activity of other compounds present in turmeric or its processed products has not been widely explored.
Rustaman Rustaman, Regaputra Satria Janitra, Fauzian Giansyah Rohmatulloh, Ari Hardianto, Muhammad Yusuf, Iman Permana Maksum, Ahmad Fariz Maulana   +6 more
doaj   +1 more source

Frequency estimation and tracking by two-layered iterative DFT with re-sampling in non-steady states of power system

EURASIP Journal on Wireless Communications and Networking, 2019
Frequency deviation off the nominal one is incurred by sudden changes of frequency and could introduce harmonics and inter-harmonics in the power system, which influences the accuracy of frequency estimation with method of discrete Fourier transform (DFT)
Hui Li
doaj   +1 more source