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Mehdi D. Esrafili

Bio: Mehdi D. Esrafili is an academic researcher from University of Maragheh. The author has contributed to research in topics: Adsorption & Density functional theory. The author has an hindex of 36, co-authored 335 publications receiving 4971 citations. Previous affiliations of Mehdi D. Esrafili include Kyoto University & Payame Noor University.


Papers
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TL;DR: In this article, the formation energy of a single-vacancy decreases by incorporation of pyridinic nitrogen atoms in graphene and the Pd atom can be stably anchored over the vacancy site, as evidenced by the large energy barriers for diffusion of the pd atom to its neighboring sites.

75 citations

Journal ArticleDOI
TL;DR: It can be concluded that low-cost N-graphene can be used as a promising green catalyst for low-temperature CO oxidation.
Abstract: The geometry, electronic structure, and catalytic properties of nitrogen- and phosphorus-doped graphene (N-/P-graphene) are investigated by density functional theory calculations. The reaction between adsorbed O2 and CO molecules on N- and P-graphene is comparably studied via Langmuir–Hinshelwood (LH) and Eley–Rideal (ER) mechanisms. The results indicate that a two-step process can occur, namely, CO+O2→CO2+Oads and CO+Oads→CO2. The calculated energy barriers of the first step are 15.8 and 12.4 kcal mol−1 for N- and P-graphene, respectively. The second step of the oxidation reaction on N-graphene proceeds with an energy barrier of about 4 kcal mol−1. It is noteworthy that this reaction step was not observed on P-graphene because of the strong binding of Oads species on the P atoms. Thus, it can be concluded that low-cost N-graphene can be used as a promising green catalyst for low-temperature CO oxidation.

72 citations

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TL;DR: The pyridine is one of the simplest, yet most important N-heterocycles and therefore, synthesis of these compounds using new protocols is always interesting as discussed by the authors, however, it is difficult to obtain new protocols.
Abstract: The pyridine is one of the simplest, yet most important N-heterocycles. This ring is utilized in more than 100 drugs and this number is increasing by the day. Therefore, synthesis of these compounds using new protocols is always interesting. This review surveys research work on the preparation of pyridines and their ring fused analogues from N-propargylamines. In this review, we have classified these reactions based on the type and the desired products.

72 citations

Journal ArticleDOI
TL;DR: In this article, a survey of synthetic methods in the preparation of quinoline derivatives from N-propargylamines is presented, with a focus on the mechanistic aspects of the reactions.
Abstract: This review article is an attempt to survey literature describing synthetic methods in the preparation of quinoline derivatives from N-propargylamines. Mechanistic aspects of the reactions are considered and discussed in detail.

70 citations

Journal ArticleDOI
TL;DR: In this article, a theoretical study was performed to examine intermolecular halogen bond properties in one-dimensional NCX chains (X=Cl and Br). Geometries, binding energies, and charge-transfer of linear (NCCl)2−10 and (NCBr)2-10 chains were investigated by means of second-order Moller-Plesset perturbation theory (MP2) and DFT methods.
Abstract: A theoretical study was performed to examine intermolecular halogen bond properties in one-dimensional NCX chains (X=Cl and Br). Geometries, binding energies, and charge-transfer of linear (NCCl)2–10 and (NCBr)2–10 chains were investigated by means of second-order Moller–Plesset perturbation theory (MP2) and DFT methods. All MP2, B3LYP and M06/aug-cc-pVTZ results indicate that the magnitudes of the interaction energies increase with increasing halogen size. Considering MP2/aug-cc-pVTZ results, it can be seen that the (NCBr)10 cluster is bound −12.72 kcal/mol more strongly than (NCCl)10. The n-dependent trend of charge-transfer is reasonably correlated with cooperative effects in halogen bond energies. According to the quantum theory of atoms in molecules, the capability of the (NCX)2–10 clusters for electron localization, at the C–X ··· N bond critical point (BCPs), depends on the cluster size and thereby leads to cooperative changes in the C–X ··· N strength, and charge-transfer. It is also revealed that...

68 citations


Cited by
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[...]

08 Dec 2001-BMJ
TL;DR: There is, I think, something ethereal about i —the square root of minus one, which seems an odd beast at that time—an intruder hovering on the edge of reality.
Abstract: There is, I think, something ethereal about i —the square root of minus one. I remember first hearing about it at school. It seemed an odd beast at that time—an intruder hovering on the edge of reality. Usually familiarity dulls this sense of the bizarre, but in the case of i it was the reverse: over the years the sense of its surreal nature intensified. It seemed that it was impossible to write mathematics that described the real world in …

33,785 citations

Journal ArticleDOI
TL;DR: The specific advantages brought up by a design based on the use of the halogen bond will be demonstrated in quite different fields spanning from material sciences to biomolecular recognition and drug design.
Abstract: The halogen bond occurs when there is evidence of a net attractive interaction between an electrophilic region associated with a halogen atom in a molecular entity and a nucleophilic region in another, or the same, molecular entity. In this fairly extensive review, after a brief history of the interaction, we will provide the reader with a snapshot of where the research on the halogen bond is now, and, perhaps, where it is going. The specific advantages brought up by a design based on the use of the halogen bond will be demonstrated in quite different fields spanning from material sciences to biomolecular recognition and drug design.

2,582 citations

Journal Article
TL;DR: In this paper, the authors presented a method to detect the presence of a tumor in the human brain using EPFL-206025 data set, which was created on 2015-03-03, modified on 2017-05-12
Abstract: Note: Times Cited: 875 Reference EPFL-ARTICLE-206025doi:10.1021/cr0501846View record in Web of Science URL: ://WOS:000249839900009 Record created on 2015-03-03, modified on 2017-05-12

1,704 citations