Results 21 to 30 of about 1,493,686 (274)
Extending conceptual DFT to include external variables: the influence of magnetic fields. [PDF]
Chem Sci, 2022 An extension of conceptual DFT to include the influence of an external magnetic field is proposed in the context of a program set up to cope with the ever increasing variability of reaction conditions and concomitant reactivity.
Francotte R +4 more
europepmc +6 more sources
On the Predictive Power of Chemical Concepts
CHIMIA, 2021 Many chemical concepts can be well defined in the context of quantum chemical theories. Examples are the electronegativity scale of Mulliken and Jaffé and the hard and soft acids and bases concept of Pearson.
Stephanie A. Grimmel, Markus Reiher
doaj +1 more source
A conceptual DFT study of the molecular properties of glycating carbonyl compounds. [PDF]
Chem Cent J, 2017 Several glycating carbonyl compounds have been studied by resorting to the latest Minnesota family of density functional with the objective of determinating their molecular properties. In particular, the chemical reactivity descriptors that arise from conceptual density functional theory and chemical reactivity theory have been calculated through a ...
Frau J, Glossman-Mitnik D.
europepmc +6 more sources
Dissolution of Alumina in Cryolite Melts: A Conceptual DFT Study
Turkish Journal of Physics, 2022 Interactions between alumina and cryolite clusters were investigated using chemical reactivity descriptors based on Conceptual DFT such as global hardness, $\eta$, global softness, $S$, fukui functions, $f$, and local softness, $s$. Hard and Soft Acids and Bases (HSAB) Principle was applied for identifying clusters that are most likely to interact with
Özen, Alimet Sema, Akdeniz, Zehra
openaire +2 more sources
From Density Functional Theory to Conceptual Density Functional Theory and Biosystems
Pharmaceuticals, 2022 The position of conceptual density functional theory (CDFT) in the history of density functional theory (DFT) is sketched followed by a chronological report on the introduction of the various DFT descriptors such as the electronegativity, hardness ...
Paul Geerlings
doaj +1 more source
DFT-relaxed structures and phonon plots
, 2023 DFT-relaxed structures and phonon plots discussed in manuscript, Structural origins of dielectric anomalies in the filled tetragonal tungsten bronze, Sr2NaNb5O15.
Jeremiah Tidey (11746808)
core +1 more source
Matminer descriptors for JARVIS-DFT
, 2023 Prepared using: https://github.com/usnistgov/jarvis_leaderboard/blob/main/jarvis_leaderboard/benchmarks/matminer_lgbm/run.py JARVIS-DFT: https://jarvis.nist.gov/jarvisdft/ MatMiner: https://github.com/hackingmaterials/matminer JARVIS-Leaderboard ...
Kamal Choudhary (4445539)
core +1 more source
DFT-optimized structures of carbene derivatives on 2D MoS2 surface
, 2021 DFT-optimized structures of carbene derivatives on 2D MoS2 ...
George C Schatz (8764612) +1 more
core +1 more source
Frontiers in Chemistry, 2021 COVID-19 mainly spreads through cough or sneeze droplets produced by an infected person. The viral particles are mostly present in the oral cavity. The risk of contracting COVID-19 is high in the dental profession due to the nature of procedures involved
Pradeep Kumar Yadalam +7 more
doaj +1 more source
Understanding the coupling of non-metallic heteroatoms to CO2 from a Conceptual DFT perspective. [PDF]
J Mol ModelAbstract Context A Conceptual DFT (CDFT) study has been carry out to analyse the coupling reactions of the simplest amine (CH3NH2), alcohol (CH3OH), and thiol (CH3SH) compounds with CO2 to form the corresponding adducts CH3NHCO2H, CH3OCO2H, and CH3SCO2H.
Ferrer M +3 more
europepmc +5 more sources