Results 11 to 20 of about 239,615 (282)

Conceptual density functional theory based electronic structure principles. [PDF]

Chem Sci, 2021
In this review article, we intend to highlight the basic electronic structure principles and various reactivity descriptors as defined within the premise of conceptual density functional theory (CDFT).
Chakraborty D, Chattaraj PK.
europepmc   +4 more sources

Conceptual density functional theory under pressure: Part I. XP-PCM method applied to atoms. [PDF]

Chem Sci, 2022
Conceptual DFT has provided a framework in which to study chemical reactivity. Since high pressure is more and more a tool to control reactions and fine-tune chemical properties, this variable is introduced into the CDFT framework.
Eeckhoudt J, Bettens T, Geerlings P, Cammi R, Chen B, Alonso M, De Proft F.   +6 more
europepmc   +5 more sources

Temperature and external fields in conceptual density functional theory. [PDF]

Chem Sci
Conceptual DFT is based on the energy functional, E [ N , v ], where the number of electrons N and the external potential ν are state
Franco-Pérez M, Heidar-Zadeh F, Ayers PW, De Proft F, Vela A, Gázquez JL, Geerlings P.   +6 more
europepmc   +4 more sources

Molecular acidity: A quantitative conceptual density functional theory description. [PDF]

J Chem Phys, 2009
Accurate predictions of molecular acidity using ab initio and density functional approaches are still a daunting task. Using electronic and reactivity properties, one can quantitatively estimate pKa values of acids. In a recent paper [S. B. Liu and L. G. Pedersen, J. Phys. Chem.
Liu S, Schauer CK, Pedersen LG.
europepmc   +4 more sources

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   +3 more sources

Fully Selective Synthesis of Spirocyclic-1,2-oxazine N-Oxides via Non-Catalysed Hetero Diels-Alder Reactions with the Participation of Cyanofunctionalysed Conjugated Nitroalkenes

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, Agnieszka Kącka-Zych, Aneta Wróblewska, Ewelina Wielgus, Rafał Dolot, Radomir Jasiński   +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

Combining density functional theory with macroscopic QED for quantum light-matter interactions in 2D materials

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, Yaniv Kurman, Peter Schmidt, Frank Koppens, Ido Kaminer, Kristian S. Thygesen   +5 more
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Synthesis, characterisation and DFT studies of [3,5-bis(2-hydroxyphenyl)-1H-1,2,4-triazol-1-yl](phenyl)methanone derivatives

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, Alfred J. Muller, Adedapo S. Adeyinka, Molahlehi S. Sonopo, D. Bradley G. Williams   +4 more
doaj   +1 more source

Understanding the Regioselectivity and the Molecular Mechanism of [3 + 2] Cycloaddition Reactions between Nitrous Oxide and Conjugated Nitroalkenes: A DFT Computational Study

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, Aneta Wróblewska, Radomir Jasiński   +2 more
doaj   +1 more source