Results 71 to 80 of about 3,648 (206)

Quantum Chemical Properties of Fluorouracil/XZn11O12 (X = Zn, Cu, Fe, Ni) Nanocomplexes and Interactions with Human Serum Albumin

ChemistryOpen, Volume 15, Issue 3, March 2026.
Adsorption of fluorouracil (5‐FU) on XZn11O12 (X = Zn, Cu, Fe, Ni) nanoclusters and its interactions with human serum albumin (HSA) have been studied using density functional theory and molecular docking. Reduced HOMO‐LUMO gap of 5‐FU@NiZn11O12 nanocomplex suggests enhanced charge transfer activity.
Mohan Bahadur Kshetri, Navin Sharma, Kamal Khanal, Madhav Prasad Ghimire, Tika Ram Lamichhane   +4 more
wiley   +1 more source

Li and Na Adsorption on Graphene and Graphene Oxide Examined by Density Functional Theory, Quantum Theory of Atoms in Molecules, and Electron Localization Function

Molecules, 2019
Adsorption of Li and Na on pristine and defective graphene and graphene oxide (GO) is studied using density functional theory (DFT) structural and electronic calculations, quantum theory of atoms in molecules (QTAIM), and electron localization function ...
Nicholas Dimakis, Isaiah Salas, Luis Gonzalez, Om Vadodaria, Korinna Ruiz, Muhammad I. Bhatti   +5 more
doaj   +1 more source

The hydrogen bond – practice and QTAIM theory

RSC Adv., 2014
IR intensities in the spectra of H-complexes as a source of electron-density data ρ(rc) (e a−3) = 10−2(ΔA1/2) (A, 10−4 cm mmol−1/2).
openaire   +1 more source

BaIr2Si9: A Hybrid Structure Bridging Sodalite, Clathrate, and Skutterudite Patterns

Zeitschrift für anorganische und allgemeine Chemie, Volume 652, Issue 3, 25 February 2026.
BaIr2Si9 is a p‐type semiconductor combining structural features of the solalithe, clathrate, and skutterudite type of structure. The cage compound BaIr2Si9 adopts the BaRh2Si9 structure type with space group C2/c (Pearson symbol mC48, a = 6.230(1) Å, b = 21.409(3) Å, c = 6.232(1) Å, β = 90.30(1)°).
Walter Jung, Xian‐Juan Feng, Alim Ormeci, Mitja Krnel, Hong Duong Nguyen, Raúl Cardoso‐Gil, Marcus Schmidt, Michael Baitinger, Ulrich Schwarz, Yuri Grin   +9 more
wiley   +1 more source

Dynamic and Static Nature of Br4σ(4c–6e) and Se2Br5σ(7c–10e) in the Selenanthrene System and Related Species Elucidated by QTAIM Dual Functional Analysis with QC Calculations

Bioinorganic Chemistry and Applications, 2020
The nature of Br4σ(4c–6e) of the BBr-∗-ABr-∗-ABr-∗-BBr form is elucidated for SeC12H8(Br)SeBr---Br-Br---BrSe(Br)C12H8Se, the selenanthrene system, and the models with QTAIM dual functional analysis (QTAIM-DFA). Asterisks (∗) are employed to emphasize the
Satoko Hayashi, Taro Nishide, Waro Nakanishi   +2 more
doaj   +1 more source

QTAIM View of Os–Os Bonding in Triosmium Cluster [Os3(CO)9(µ-ɳ2-C7H3(2-CH3)NS)(µ-CH2)CH3] [PDF]

, 2020
Muhsen Abood Muhsen Al‐Ibadi, Nadia Ezzat Al-kirbasee, Shatha Raheem Helal Alhimidi, Baker A. Joda, Manal A. Mohammed   +4 more
openalex   +1 more source

Chemical Information From the Ehrenfest Force Field Based on Reduced Density Matrix Functional Theory

Journal of Computational Chemistry, Volume 47, Issue 5, 15 February 2026.
Reduced Density Matrix Functional Theory is evaluated as a practical route to approximate the exchange‐correlation contribution to the Ehrenfest force field. Across molecules from diatomics to polyatomics, it reproduces key bonding features and force‐field topologies while exposing limits in strongly correlated cases, enabling EhF analysis in larger ...
A. J. Mortera‐Carbonell, J. Hernández‐Trujillo, E. Francisco, A. Martín Pendás   +3 more
wiley   +1 more source

ESTUDIO COMPUTACIONAL DE LA INTERACCIÓN N∙∙∙C EN SISTEMAS MOLECULARES (R)NN-CO2 (N=1,2,3)

Química Nova
The structures and molecular interactions of (R)nN-CO2 complexes of amines and CO2 in the gas phase were computationally studied by using ab-initio methods and quantum theory of atoms in molecules (QTAIM).
Cristian J. Guerra, Adolfo E. Ensuncho, Juana R. Robles   +2 more
doaj   +1 more source

Physical meaning of the QTAIM topological parameters in hydrogen bonding

Journal of Molecular Modeling, 2014
This work examined the local topological parameters of charge density at the hydrogen bond (H-bond) critical points of a set of substituted formamide cyclic dimers and enolic tautomers. The analysis was performed not only on the total electron density of the hydrogen bonded complexes but also on the intermediate electron density differences derived ...
Duarte, Darío Jorge Roberto, Angelina, Emilio Luis, Peruchena, Nelida Maria   +2 more
openaire   +3 more sources

QTAIM Analysis of the Bonding in Mo–Mo Bonded Dimolybdenum Complexes

Inorganic Chemistry, 2012
A number of local and integral topological parameters of the electron density of relevant bonding interactions in the binuclear molybdenum complexes [Mo(2)Cl(8)](4-), [Mo(2)(μ-CH(3)CO(2))(4)], [Mo(2)(μ-CF(3)CO(2))(4)], [Mo(2)(μ-CH(3)CO(2))(4)Br(2)](2-), [Mo(2)(μ-CF(3)CO(2))(4)Br(2)](2-), [Mo(2)(μ-CH(3)CO(2))(2)Cl(4)](2-), [Mo(2)(μ-CH(3)CO(2))(2)(μ-Cl ...
Maelen, Juan F. van der, Cabeza, Javier A.   +1 more
openaire   +3 more sources