Results 41 to 50 of about 1,493,686 (274)
Recent Advances in Cartesian-Grid DFT in Atoms and Molecules
Frontiers in Chemistry, 2022 In the past several decades, density functional theory (DFT) has evolved as a leading player across a dazzling variety of fields, from organic chemistry to condensed matter physics.
Sangita Majumdar, Amlan K. Roy
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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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, 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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The activity of indenylidene derivatives in olefin metathesis catalysts
Beilstein Journal of Organic Chemistry, 2018 The first turnover event of an olefin metathesis reaction using a new family of homogenous Ru-based catalysts bearing modified indenylidene ligands has been investigated, using methoxyethylene as a substrate.
Maria Voccia +3 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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Chemistry Central Journal, 2018 A variety of imine derivatives have been synthesized via Suzuki cross coupling of N-(4-bromophenyl)-1-(3-bromothiophen-2-yl)methanimine with various arylboronic acids in moderate to good yields (58–72%).
Komal Rizwan +11 more
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A conceptual DFT approach towards analysing toxicity
Journal of Chemical Sciences, 2005 The applicability of DFT -based descriptors for the development of toxicological structure - activity relationships is assessed. Emphasis in the present study is on the quality of DFT -based descrip- tors for the development of toxicological QSARs and, more specifically, on the potential of the electrophili - city concept in predicting toxicity of ...
U. Sarkar +5 more
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Química NovaThe Minnesota family of density functionals has been assessed for the calculation of the molecular structure and electronic properties of a Mg(II)-porphyrin, namely Magnesium Octaethylporphyrin (MgOEP).
Juan Frau +2 more
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Computational molecular characterization of the flavonoid rutin
Chemistry Central Journal, 2010 In this work, we make use of a model chemistry within Density Functional Theory (DFT) recently presented, which is called M05-2X, to calculate the molecular structure of the flavonoid Rutin, as well as to predict the infrared (IR) and ultraviolet (UV-Vis)
Piñón-Miramontes Manuel +4 more
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