Reactions of copper(II) bromide with 2,6-diacetylpyridine bis(phenyl-hydrazone) (L)-molecular and crystal structure of L and its mixed-valence complex [CuIIL2][CuI2Br4] [PDF]
Journal of the Serbian Chemical Society, 2022 Utilizing X-ray crystallography, the crystal and molecular structures of 2,6-diacetylpyridine bis(phenylhydrazone) (L) were determined. The energetics of the intermolecular interactions in the crystal structure were assessed with computational methods ...
Rodić Marko V. +8 more
doaj +1 more source
DFT-relaxed structures and phonon plots
, 2023 DFT-relaxed structures and phonon plots discussed in manuscript, Structural origins of dielectric anomalies in the filled tetragonal tungsten bronze, Sr2NaNb5O15.
Jeremiah Tidey (11746808)
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Matminer descriptors for JARVIS-DFT
, 2023 Prepared using: https://github.com/usnistgov/jarvis_leaderboard/blob/main/jarvis_leaderboard/benchmarks/matminer_lgbm/run.py JARVIS-DFT: https://jarvis.nist.gov/jarvisdft/ MatMiner: https://github.com/hackingmaterials/matminer JARVIS-Leaderboard ...
Kamal Choudhary (4445539)
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DFT-optimized structures of carbene derivatives on 2D MoS2 surface
, 2021 DFT-optimized structures of carbene derivatives on 2D MoS2 ...
George C Schatz (8764612) +1 more
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DFT-Based Modulation and Demodulation for Affine Frequency Division Multiplexing
, 2023 This paper deals with discrete Fourier transform (DFT)-based modulation and demodulation techniques for affine frequency division multiplexing (AFDM) instead of discrete affine Fourier transform (DAFT).
Vincent Savaux (8312571)
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, 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) +3 more
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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.
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DFT-Machine Learning Approach for Accurate Prediction of pKa
, 2021 In this study, we propose a novel method of pKa prediction in a diverse set of acids, which combines density functional theory (DFT) method with machine learning (ML) methods.
Yao-Hao Liu (11473689) +6 more
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DFT and DFT-D3 Studies of Glycerol Adsorption on the Cu(111), Cu(100), and Cu(110) Surfaces [PDF]
, 2023 Adsorption of glycerol is the first step in many catalytic reactions to transform glycerol that was formed as biodiesel byproduct into valuable products.
Frannie, Drake +2 more
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EXAFS, DFT, light-induced nucleobase binding, and cytotoxicity of the photoactive complex cis-[Ru(bpy)2(CO)Cl]+ [PDF]
, 2010 The aqueous photochemistry of cis-[Ru(bpy)2(CO)Cl]+ (1) was investigated at 310 K and under visible light (white) irradiation by NMR and ESI-HR-MS. Complex 1 releases a Cl ligand, coordinates a solvent molecule, and forms the complex cis-[Ru(bpy)2(CO ...
Gianolio, Diego +21 more
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