Results 41 to 50 of about 22,644 (262)

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, Steven P. Nolan, Luigi Cavallo, Albert Poater   +3 more
doaj   +1 more source

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, Pérez-Hernández Antonino, Flores-Holguín Norma, Payán-Gómez Sergio A, Glossman-Mitnik Daniel   +4 more
doaj   +1 more source

A CONCEPTUAL DFT STUDY OF THE CHEMICAL REACTIVITY OF MAGNESIUM OCTAETHYLPORPHYRIN (MgOEP) AS PREDICTED BY THE MINNESOTA FAMILY OF DENSITY FUNCTIONALS

Química Nova
The 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, Francisco Muñoz, Daniel Glossman-Mitnik   +2 more
doaj   +1 more source

Monte Carlo and DFT calculations on the corrosion inhibition efficiency of some benzimide molecules

Mongolian Journal of Chemistry, 2023
Calculations using density functional theory (DFT) and Monte Carlo methods were performed on 2-methylbenzimidazole, 2-mercaptobenzimidazole, 2-aminobenzimidazole, benzotriazole, and benzimidazole to determine their corrosion inhibition efficiency.
Dyari Mustafa Mamand, Yousif Hussein Azeez, Hiwa Mohammad Qadr   +2 more
doaj   +1 more source

Dynamical variational principles for strongly correlated electron systems

, 2005
The self-energy-functional approach (SFA) is discussed in the context of different variational principles for strongly correlated electron systems. Formal analogies between static and dynamical variational approaches, different types of approximation ...
Potthoff, Michael
core   +1 more source

A multideterminant assessment of mean field methods for the description of electron transfer in the weak coupling regime

, 2009
Multideterminant calculations have been performed on model systems to emphasize the role of many-body effects in the general description of charge quantization experiments. We show numerically and derive analytically that a closed-shell ansatz, the usual
A. C. Hurley, A. Szabo, J. Cornil, P. Fulde, R. Landauer, R. Stadler, S. Datta, V. Geskin   +7 more
core   +1 more source

Recent developments in classical density functional theory: Internal energy functional and diagrammatic structure of fundamental measure theory [PDF]

, 2012
An overview of several recent developments in density functional theory for classical inhomogeneous liquids is given. We show how Levy's constrained search method can be used to derive the variational principle that underlies density functional theory ...
Burgis, M., Dwandaru, W. S. B., Hopkins, P., Leithall, G., Schmidt, M.   +4 more
core   +2 more sources

Unique Performance Considerations for Printable Organic Semiconductor and Perovskite Radiation Detectors: Toward Consensus on Best Practice Evaluation

Advanced Functional Materials, EarlyView.
A lack of standard approaches for testing and reporting the performance of metal halide perovskites and organic semiconductor radiation detectors has resulted in inconsistent interpretation of performance parameters, impeding progress in the field. This Perspective recommends key metrics and experimental details, which are suggested for reporting in ...
Jessie A. Posar, Matthew Large, Andrea Ciavatti, Laura Basiricò, Beatrice Fraboni, Paul J. Sellin, Attila J. Mozer, Marco Petasecca, Matthew J. Griffith   +8 more
wiley   +1 more source

L-cysteine sequestering methyl glyoxal prevents protein glycation: a combined in vitro and in silico evaluation

Current Issues in Pharmacy and Medical Sciences
Reactive carbonyl species such as methylglyoxal (MGO) act as potent glycating agents that are implicated in several oxidative stress-induced diseases, including, but not limited to, cancer, diabetes and neurodegenerative diseases such as Alzheimer’s and ...
Lavilla Misshell L., Lavilla Charlie Jr Aguilar, Burnea Francis Kirby B., Inutan Ellen D.   +3 more
doaj   +1 more source

A new approach to local hardness

, 2011
The applicability of the local hardness as defined by the derivative of the chemical potential with respect to the electron density is undermined by an essential ambiguity arising from this definition. Further, the local quantity defined in this way does
Ayers, Ayers, Ayers, Ayers, Becke, Becke, Berkowitz, Borgoo, Broadus, Cedillo, Chattaraj, Chattaraj, Chattaraj, Chermette, Clarke, De Proft, De Proft, F. De Proft, Frisch, Fuentealba, Galván, Garza, Geerlings, Geerlings, Ghanty, Ghosh, Ghosh, Gál, Gál, Gál, Gál, Gál, Gál, Gál, Gál, Gázquez, Harbola, Hehre, Koenig, Langenaeker, Lee, Levedev, Liu, Liu, M. Torrent-Sucarrat, Melin, Meneses, Meneses, Mignon, Mignon, Mulliken, Nagy, Nagy, Olasz, Ozen, P. Geerlings, Parr, Parr, Parr, Parr, Pearson, Pearson, Pearson, Pearson, Perdew, Roy, Saha, Saha, Saha, Sanderson, Slater, T. Gál, Thomas, Torrent-Sucarrat, Torrent-Sucarrat, Torrent-Sucarrat, Torrent-Sucarrat, Torrent-Sucarrat, Torrent-Sucarrat, Torrent-Sucarrat, Torrent-Sucarrat, Uline, Uline, Vargas, Yang, Zhou   +85 more
core   +1 more source