Results 11 to 20 of about 2,837 (184)
QTAIM Based Computational Assessment of Cleavage Prone Bonds in Highly Hazardous Pesticides [PDF]
ToxicsHighly Hazardous Pesticides (HHPs) pose severe risks to human health and the environment, making it essential to understand their molecular stability and degradation pathways. In this study, the Quantum Theory of Atoms in Molecules (QTAIM) was applied to
Andrés Aracena +3 more
doaj +2 more sources
Theoretical insights of 2D carbon nitride (C3N) as a highly selective sensor for volatile analytes [PDF]
Scientific ReportsIn order to protect living organisms and environment, the detection of highly volatile pollutants has drawn significant attention in today’s globe. C3N, a 2D crystalline semiconductor material with exciting electronic and physiochemical characteristics ...
Tayyabah Azam +4 more
doaj +2 more sources
Orbital: The Electronic Journal of Chemistry, 2009 We have performed a detailed theoretical study in order to understand the charge density topology of the C2H4O···C2H2 and C2H4S···C2H2 heterocyclic hydrogen-bonded complexes. Through the calculations derived from
Boaz Galdino Oliveira +3 more
doaj +1 more source
DFT/QTAIM analysis of favipiravir adsorption on pristine and silicon doped C20 fullerenes
Main Group Metal Chemistry, 2019 Fullerenes have received attentions due to their versatile properties. Molecular structures and electronic properties namely binding energy, band gap, electrophilicity index and molecular topological analysis were studied for undoped and silicon doped ...
Alver Özgür +3 more
doaj +1 more source
Orbital: The Electronic Journal of Chemistry, 2017 A theoretical study of the structural parameters, electronic properties and vibration modes of the C2H4O∙∙∙HOCl and C2H5N∙∙∙HOCl complexes. The great particularity of these complexes is the O–Cl s-hole, which is considered a proton donor center due to ...
Boaz Galdino de Oliveira
doaj +1 more source
(Ro)vibrational Spectroscopic Constants, Lifetime and QTAIM Evaluation of Fullerene Dimers Stability
Molecules, 2023 The iconic caged shape of fullerenes gives rise to a series of unique chemical and physical properties; hence a deeper understanding of the attractive and repulsive forces between two buckyballs can bring detrimental information about the structural ...
Rodrigo A. Lemos Silva +6 more
doaj +1 more source
Prediction of Redox Potentials, Electronic Properties, and Spectroscopic Characteristics of Hydrogen Atoms Covalently Bonded to Palladium [PDF]
Hydrogen, Fuel Cell & Energy StorageVarious properties of hydrogen atoms covalently bonded to palladium are predicted for four states of molecular palladium hydride including singlet neutral, triplet neutral, cation, and anion PdH2.
Azadeh Khademi +2 more
doaj +1 more source
Formation of Gallium Monofluoride in the Coordination Sphere of Nickel
Angewandte Chemie, EarlyView.The elusive gas‐phase species gallium monofluoride forms selectively in the coordination sphere of a nickel(II) centre as a product of C(sp3)–F bond activation, with a weakly coordinating anion as the fluorine source. The herein reported gallium monofluoride ligand acts as a very strong σ‐donor ligand at nickel and serves as a fluorine donor towards ...
Johannes Stephan +6 more
wiley +2 more sources
Identification of carbonium and carbenium ions by QTAIM [PDF]
Journal of the Brazilian Chemical Society, 2009 A ferramenta de Gassman-Fentiman da demanda crescente de eletrons foi usada para identificar ions carbenios e ions carbonios. Contudo, devido ao seu entendimento ambiguo, ela foi pivo de uma disputa historica. Nos aplicamos a metodologia da Teoria Quântica de Atomos em Moleculas - QTAIM - para caracterizar ions carbenios e ions carbonios de uma forma ...
Firme, Caio Lima +2 more
openaire +4 more sources
NNAIMQ: A neural network model for predicting QTAIM charges
The Journal of Chemical Physics, 2022 Atomic charges provide crucial information about the electronic structure of a molecular system. Among the different definitions of these descriptors, the one proposed by the Quantum Theory of Atoms in Molecules (QTAIM) is particularly attractive given its invariance against orbital transformations although the computational cost associated with their ...
Miguel Gallegos +2 more
openaire +3 more sources