Results 21 to 30 of about 458,655 (311)
Journal of Molecular Graphics and Modelling, 2020 The structure and the participation of the N-methoxy-N-[bis(methoxycarbonyl)methylene]amine N-oxide as model push-pull nitronate 1 with nitroethylene 2 in [3 + 2] cycloaddition (32CA) reaction have been analyzed within the Molecular Electron Density Theory (MEDT) using Density Functional Theory (DFT) calculations at the B3LYP(PCM)/6-31G(d) level ...
Agnieszka Kącka‐Zych
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Tackling Solvent Effects by Coupling Electronic and Molecular Density Functional Theory [PDF]
Journal of Chemical Theory and Computation, 2020 14 pages, 8 ...
Jeanmairet, Guillaume +2 more
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Unveiling the Intramolecular Ionic Diels–Alder Reactions within Molecular Electron Density Theory
Chemistry, 2021 The intramolecular ionic Diels–Alder (IIDA) reactions of two dieniminiums were studied within the Molecular Electron Density Theory (MEDT) at the ωB97XD/6-311G(d,p) computational level.
Luis R. Domingo +2 more
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A molecular electron density theory study of the mechanism, chemo- and stereoselectivity of the epoxidation reaction of R-carvone with peracetic acid. [PDF]
RSC Adv, 2019 Zeroual A +4 more
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Molecular vibrational frequencies from analytic Hessian of constrained nuclear–electronic orbital density functional theory [PDF]
The Journal of Chemical Physics, 2021 Nuclear quantum effects are important in a variety of chemical and biological processes. The constrained nuclear–electronic orbital density functional theory (cNEO-DFT) has been developed to include nuclear quantum effects in energy surfaces. Herein, we develop the analytic Hessian for cNEO-DFT energy with respect to the change in nuclear (expectation)
Xi Xu, Yang Yang
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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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