Results 11 to 20 of about 5,195 (203)

Unveiling Hydrogen Bonding and Solvent Effects on Directed Nitrile Oxide [3 + 2] Cycloaddition Reactions: Selectivity of 2,2-Dimethylpropane Nitrile Oxide with Cyclopentenylbenzamide: An MEDT Study. [PDF]

ACS Omega
The role of hydrogen bond and solvent effects on the regio- and diastereoselectivity of the [3 + 2] cycloaddition reaction (32CA) between 2,2-dimethylpropanenitrile oxide (NO) and N-(cyclopent-2-en-1-yl)benzamide has been theoretically studied at the B3LYP/6-311++G(d,p) level using the molecular electron density theory (MEDT).
Benmetir S, Benhamed L, Tchouar N, Mohammad-Salim H, de Julián-Ortiz JV, Ríos-Gutiérrez M, Domingo LR.   +6 more
europepmc   +6 more sources

Syn-Propanethial S-Oxide as an Available Natural Building Block for the Preparation of Nitro-Functionalized, Sulfur-Containing Five-Membered Heterocycles: An MEDT Study [PDF]

Molecules
The regio- and stereoselectivity and the molecular mechanisms of the [3 + 2] cycloaddition reactions between Syn-propanethial S-oxide and selected conjugated nitroalkenes were explored theoretically in the framework of the Molecular Electron Density ...
Mikołaj Sadowski, Ewa Dresler, Karolina Zawadzińska, Aneta Wróblewska, Radomir Jasiński   +4 more
doaj   +4 more sources

A Mechanistic Insight into the Molecular Mechanism of the Thermal Decomposition of Nitroalkyl Phosphates: MEDT Computational Study. [PDF]

Materials (Basel)
The kinetic aspects and molecular mechanism of the thermal decomposition of nitroalkyl phosphates were evaluated on the basis of DFT quantum-chemical calculations at the ωb97xd/6-311G(d,p) (PCM) level of theory. These reactions were found to proceed via a single-step mechanism with a six-membered transition state.
Woliński P, Dresler E, Jasiński R.
europepmc   +3 more sources

MEDT: Using Multimodal Encoding-Decoding Network as in Transformer for Multimodal Sentiment Analysis

IEEE Access, 2022
Multimodal sentiment analysis is a challenging task in the field of natural language processing (NLP). It uses multimodal signals (natural language, facial gestures, and acoustic behavior) in videos to generate emotional understanding.
Qingfu Qi, Liyuan Lin, Rui Zhang, Chengrong Xue   +3 more
doaj   +2 more sources

A New Insight into the Molecular Mechanism of the Reaction between 2-Methoxyfuran and Ethyl (Z)-3-phenyl-2-nitroprop-2-enoate: An Molecular Electron Density Theory (MEDT) Computational Study [PDF]

Molecules
The molecular mechanism of the reaction between 2-methoxyfuran and ethyl (Z)-3-phenyl-2-nitroprop-2-enoate was investigated using wb97xd/6-311+G(d,p)(PCM) quantum chemical calculations.
Mikołaj Sadowski, Ewa Dresler, Aneta Wróblewska, Radomir Jasiński   +3 more
doaj   +2 more sources

Revealing the Critical Role of Global Electron Density Transfer in the Reaction Rate of Polar Organic Reactions within Molecular Electron Density Theory [PDF]

Molecules
The critical role of global electron density transfer (GEDT) in increasing the reaction rate of polar organic reactions has been studied within the framework of Molecular Electron Density Theory (MEDT). To this end, the series of the polar Diels–Alder (P-
Luis R. Domingo, Mar Ríos-Gutiérrez
doaj   +2 more sources

Thermal [2+2] Cycloaddition Reactions of Perfluorobicyclo[2.2.0]hex-1(4)-ene with Ethylene, Benzene and Styrene: A MEDT Perspective. [PDF]

Materials (Basel)
Kącka-Zych A, Domingo LR.
europepmc   +3 more sources

MEDT insights into the mechanism and selectivity of the (3 + 2) cycloaddition of (<i>Z</i>)-<i>N</i>-methyl-<i>C</i>-(2-furyl)-nitrone with but-2-ynedioic acid and the bioactivity of the reaction products. [PDF]

RSC Adv
Chellegui M, Benhamed L, Salih RN, Salhi I, Benmetir S, Ben Ahmed A, Mohammad-Salim HA, de Julián-Ortize JV.   +7 more
europepmc   +3 more sources

CDFT-Based Reactivity Descriptors as a Useful MEDT Chemoinformatics Tool for the Study of the Virotoxin Family of Fungal Peptides [PDF]

Molecules, 2019
Virotoxins are monocyclic peptides formed by at least five different compounds: alaviroidin, viroisin, deoxoviroisin, viroidin and deoxovirodin. These are toxic peptides singularly found in Amanita virosa mushrooms. Here we perform computational studies on the structural and electronic conformations of these peptides using the MN12SX/Def2TZVP/H2O ...
Norma Flores‐Holguín, Juan Frau, Daniel Glossman‐Mitnik   +2 more
openalex   +6 more sources

Françoise-Jeanne De Medts-Ridderbosch (1754-1837), een merkwaardige kunstenares. [PDF]

Ghendtsche Tydinghen, 2013
Lieve Vande Casteele
openalex   +3 more sources