Results 21 to 30 of about 98,318 (254)
Molecules, 2021 In the present work, the formation of the four-membered cyclic nitronates and the retro (3 + 2) cycloaddition (retro-32CA) reaction of the 4H-[1,2]oxazete 2-oxide were studied using the density functional theory method at the MPWB1K/6-311G(d,p ...
Agnieszka Kącka-Zych
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Computation of Molecular Electron Affinities Using an Ensemble Density Functional Theory Method [PDF]
The Journal of Physical Chemistry A, 2020 The computation of electron attachment energies (electron affinities) was implemented in connection with an ensemble density functional theory method, the state-interaction state-averaged spin-restricted ensemble-referenced Kohn-Sham (SI-SA-REKS or SSR) method.
Michael Filatov +3 more
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Chemistry, 2022 The higher-order cycloaddition (HOCA) reaction of tropone with cyclopentadiene (Cp) has been studied within the Molecular Electron Density Theory.
Luis R. Domingo +2 more
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Correlation-driven phenomena in periodic molecular systems from variational two-electron reduced density matrix theory [PDF]
The Journal of Chemical Physics, 2021 Correlation-driven phenomena in molecular periodic systems are challenging to predict computationally not only because such systems are periodically infinite but also because they are typically strongly correlated. Here, we generalize the variational two-electron reduced density matrix (2-RDM) theory to compute the energies and properties of strongly ...
Simon Ewing, David A. Mazziotti
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Molecules, 2021 The present paper is a continuation of comprehensive study regarding to synthesis and properties of pyrazoles and their derivatives. In its framework an experimental and theoretical studies of thermal decomposition of the 3,3-diphenyl-4-(trichloromethyl)-
Karolina Kula +5 more
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Molecules, 2023 A new series of spirooxindoles based on benzimidazole, triazole, and isatin moieties were synthesized via a [3+2] cycloaddition reaction protocol in one step. The single X-ray crystal structure of the intermediate triazole-benzimidazole 4 was solved. The
Saeed Alshahrani +7 more
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Chemistry, 2021 The [3+2] cycloaddition (32CA) reactions of strongly nucleophilic norbornadiene (NBD), with simplest diazoalkane (DAA) and three DAAs of increased electrophilicity, have been studied within the Molecular Electron Density Theory (MEDT) at the MPWB1K/6 ...
Luis R. Domingo +2 more
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Molecules, 2022 Regiochemical aspects and the molecular mechanism of the [3 + 2] cycloaddition between nitrous oxide and conjugated nitroalkenes were evaluated on the basis of the wb97xd/6-311 + G(d) (PCM) computational study.
Ewa Dresler +2 more
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A molecular density functional theory approach to electron transfer reactions
Chemical Science, 2019 Molecular density functional theory, an efficient computational tool, provides new insights into the study of electron transfer reactions in bulk and interfacial water.
Guillaume Jeanmairet +4 more
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Machine learning electronic structure methods based on the one-electron reduced density matrix
Nature Communications, 2023 The theorems of density functional theory (DFT) establish bijective maps between the local external potential of a many-body system and its electron density, wavefunction and, therefore, one-particle reduced density matrix.
Xuecheng Shao +3 more
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