Results 21 to 30 of about 11,211,103 (281)
Subsystem Density-Functional Theory (Update) [PDF]
, 2023 The past years since the publication of our review on subsystem density-functional theory (sDFT) [WIREs Comput. Mol. Sci. 2014, 4:325--362] have witnessed a rapid development and diversification of quantum mechanical fragmentation and embedding ...
Christoph, Jacob, Johannes, Neugebauer
core +1 more source
External fields in conceptual density functional theory
Journal of Computational Chemistry, 2022 AbstractThe necessity of the recent incorporation of new external variables in the context of conceptual DFT (CDFT) is discussed based on the ever‐increasing portfolio of experimental reaction conditions in the endeavor of experimentalists to synthesize new molecules with unprecedented properties.
Paul Geerlings, Frank De Proft
openaire +4 more sources
Theoretical Study of The Reaction of Ketene with Methanimine Using DFT Method
Zanco Journal of Pure and Applied Sciences, 2021 The Density Functional Theory (DFT) method was used to investigate the stepwise mechanism of the [2+2] cycloaddition (22CA) reaction of ketene with methanimine at the B3LYP/6-311++G(d,p) level of theory.
Haydar Mohammad Salim
doaj +3 more sources
Molecules, 2023 Hetero Diels-Alder (HDA) reactions with the participation of E-2-aryl-1-cyano-1-nitroethenes and methylenecyclopentane were evaluated on the basis of experimental as well as quantumchemical data.
Przemysław Woliński +5 more
doaj +1 more source
DFT study of the stabilization effect on anthocyanins via secondary interactions
Food Chemistry: Molecular Sciences, 2021 Anthocyanins, which are the labile flavonoid pigments in botanical food, are attracting intensive attention because they can reduce the risk of noncommunicable diseases. Thus, many dietary molecules have been explored to minimize anthocyanin degradation.
Yi-Cong Lou, Pu Jing
doaj +1 more source
Multiconfiguration Pair-Density Functional Theory for Chromium(IV) Molecular Qubits [PDF]
, 2022 Pseudo-tetrahedral organometallic complexes containing chromium(IV) and aryl ligands have been experimentally identified as promising molecular qubit candidates. Here we present a computational protocol based on multiconfiguration pair-density functional
Arturo, Sauza-de la Vega +5 more
core +2 more sources
Multi-State Density Functional Theory for Ground and Excited States [PDF]
, 2021 We report a rigorous formulation of multi-state density functional theory (MSDFT) that extends the Kohn-Sham (KS) energy functional for the ground state to a Hamiltonian matrix functional H[D] of the density matrix D in the space spanned by the lowest N ...
Jiali, Gao, Yangyi, Lu
core +1 more source
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
doaj +1 more source
Nature Communications, 2021 The development of a quantitative and predictive theory of quantum light-matter interactions in ultrathin materials is both a conceptual and computational challenge.
Mark Kamper Svendsen +5 more
doaj +1 more source
Results in Chemistry, 2021 Three 1,2,4-triazole derivatives have been synthesised from hydrazides and 2-(2-hydroxyphenyl)-4H-1,3-benzoaxin-4-one. With the aid of Conceptual Density Functional Theory (CDFT), Molecular Electrostatic Potential (MEP) and Quantum Theory of Atoms in ...
Louis-Charl C. Coetzee +4 more
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