Results 31 to 40 of about 2,403 (150)

High-throughput quantum theory of atoms in molecules (QTAIM) for geometric deep learning of molecular and reaction properties

Digital Discovery
QTAIM coupled to graph neural networks can improve model performance and generalizability.
Santiago Vargas, Winston Gee, Anastassia Alexandrova   +2 more
openaire   +2 more sources

DFT investigation of adsorptions of C2×2 and C2×4 (X=H, F) molecules on Ni-decorated Mg4O4 nanoclusters

Chemical Physics Impact
In this research, adsorptions of C2×2 and C2×4 (X = H, F) molecules on the Mg4O4 cluster and Ni-decorated Mg4O4 nanoclusters was inspected at the LC-ωPBE/6–311G(d,p) level of theory. Energetic aspects of adsorption process were exemplified.
Shahin Abasaltian, Reza Ghiasi, Sahar Baniyaghoob   +2 more
doaj   +1 more source

The nature of halogen bonding: insights from interacting quantum atoms and source function studies

IUCrJ
A detailed study of the X...N (X = I, Br) halogen bonds in complexes formed by an extended set of substituted pyridines with D—X molecules (D = X, CN) is reported here.
Arianna Pisati, Alessandra Forni, Stefano Pieraccini, Maurizio Sironi   +3 more
doaj   +1 more source

An Examination of the Electron Densities in a Series of Tripodal Cobalt Complexes Bridged by Magnesium, Calcium, Strontium, and Barium †

Crystals, 2018
X-ray crystallographic and theoretical charge-density data for a series of compounds—[(Co(Ts3tren))M(Co(Ts3tren))], (M = Mg, Ca, Sr and Ba)—were examined.
John Bacsa, Lillian G. Ramírez-Palma, Fernando Cortés-Guzmán, Christian M. Wallen, Christopher C. Scarborough   +4 more
doaj   +1 more source

Uma comprovação químico-quântica sobre a formação de ligações de hidrogênio e interações secundárias em sistemas heterocíclicos intermoleculares [PDF]

Orbital: The Electronic Journal of Chemistry, 2009
Original Abstract (in Portuguese): Realizamos um estudo teórico sobre a topologia da densidade de carga dos complexos C2H4O···C2H2 e C2H4S···C2H2. Através de cálculos da Teoria Quântica de Átomos em Moléculas (QTAIM – Quantum Theory of Atoms in Molecules)
Boaz Galdino de Oliveira, Regiane de Cássia Maritan Ugulino de Araújo, Antonio Bezerra de Carvalho, Mozart Neves Ramos   +3 more
doaj  

Computational evidence for intramolecular hydrogen bonding and nonbonding X···O interactions in 2'-haloflavonols

Beilstein Journal of Organic Chemistry, 2012
The conformational isomerism and stereoelectronic interactions present in 2'-haloflavonols were computationally analyzed. On the basis of the quantum theory of atoms in molecules (QTAIM) and natural bond orbital (NBO) analysis, the conformer stabilities ...
Tânia A. O. Fonseca, Matheus P. Freitas, Rodrigo A. Cormanich, Teodorico C. Ramalho, Cláudio F. Tormena, Roberto Rittner   +5 more
doaj   +1 more source

Theoretical investigation of tube-like supramolecular structures formed through bifurcated lithium bonds

Scientific Reports, 2023
The stability of three supramolecular naostructures, which are formed through the aggregation of identical belts of [12] arene containing p-nitrophenyllithium, 1,4-dilithiatedbenzene and 1,4-dinitrobenzene units, is investigated by density functional ...
Forough Rezaie, Siamak Noorizadeh
doaj   +1 more source

Spectroscopic and Structural Study of a New Conducting Pyrazolium Salt

Molecules, 2021
The increase in conductivity with temperature in 1H-pyrazol-2-ium 2,6-dicarboxybenzoate monohydrate was analyzed, and the influence of the mobility of the water was discussed in this study.
Sylwia Zięba, Agata Piotrowska, Adam Mizera, Paweł Ławniczak, Karolina H. Markiewicz, Andrzej Gzella, Alina T. Dubis, Andrzej Łapiński   +7 more
doaj   +1 more source

Interplay between N∙∙∙H, N∙∙∙X and π∙∙∙X interactions in the complex pairing of pyrazine with hypohalous acids: A NBO and QTAIM (quantum theory of atoms in molecules) analysis

Bulletin of the Chemical Society of Ethiopia, 2017
The theoretical calculations of the complexes formed by pyrazine (PZ) with hypohalous acids (HOX; X= F, Cl, Br and I) have been carried out at the MP2/6-311++G(2d,2p) computational level. PZ and HOX molecules could have three different types of interactions including hydrogen bond (N∙∙∙H) and halogen bonds (N∙∙∙X, p∙∙∙X). The nature of halogen atom has
A. Zabardasti, Y. A. Tyula, H. Goudarziafshar   +2 more
openaire   +3 more sources

Interacting Quantum Atoms Analysis of Covalent and Collective Interactions in Single Elongated Carbon–Carbon Bonds

Molecules
Chemical bonds among carbon atoms are central to chemistry. A general working principle regarding these interactions is that these contacts become stronger as the carbon atoms become closer to each other. Nevertheless, there are long, yet strong single C–
Antonio Bonesana-Espinoza, José Manuel Guevara-Vela, Evelio Francisco, Tomás Rocha-Rinza, Ángel Martín Pendás   +4 more
doaj   +1 more source