Results 81 to 90 of about 3,648 (206)

A Theoretical Investigation on Chemical Bonding of the Bridged Hydride Triruthenium Cluster: [Ru3 (μ-H)( μ3-κ2-Hamphox-N,N)(CO)9]

مجلة بغداد للعلوم, 2020
Ruthenium-Ruthenium and Ruthenium–ligand interactions in the triruthenium "[Ru3(μ-H)(μ3-κ2-Hamphox-N,N)(CO)9]" cluster are studied at DFT level of theory. The topological indices are evaluated in term of QTAIM (quantum theory of atoms in molecule).
Al-Ibadi et al.
doaj  

Exploring the adsorption behavior of N-octyl pyridinium ionic liquids on graphene: Insights into reactivity and stability

Journal of Ionic Liquids
Density Functional Theory (DFT) and Quantum Theory of Atoms in Molecules (QTAIM) are used in this work to examine the adsorption and interaction mechanisms of the N-octyl pyridinium cation (OP) on graphene.
Kayim Pineda-Urbina, Gururaj Kudur Jayaprakash, Roberto Flores-Moreno, Ulises G. Reyes-Leaño, Zeferino Gómez-Sandoval, José Manuel Flores-Álvarez, Henry Nicole González-Ramírez, Bhavana Rikhari   +7 more
doaj   +1 more source

To understand the miglitol adsorption behavior on BC3, BN, and GNS nanosheets using DFT and QTAIM analysis for drug delivery applications [PDF]

, 2023
Shahida Akter Bithe, Md. Mehade Hasan, Adita Afrin Oishi, Palash Dhali, Debashis Roy   +4 more
openalex   +1 more source

The cyanide, cyanate, thiocyanate ambident anions: Structure, topological analysis of electron density, and homolytic oxidative coupling regioselectivity [PDF]

Journal of the Serbian Chemical Society
At the B3LYP/6-311++G(3df,3pd) level of theory, the spatial and electronic structure of the cyanide, cyanate and thiocyanate ambident anions has been studied. By means of the natural bond orbital (NBO) analysis and the R. F. W.
Pankratov Alexei N.
doaj   +1 more source

Controlling Achiral and Chiral Properties with an Electric Field: A Next-Generation QTAIM Interpretation [PDF]

, 2022
Wenjing Yu, Zi Li, Yuting Peng, Xinxin Feng, Tianlv Xu, Herbert Früchtl, Tanja van Mourik, Steven R. Kirk, Samantha Jenkins   +8 more
openalex   +1 more source

Do one‐step mechanisms always involve simultaneous evolution of electron density? QTAIM/IQA analysis of the Curtius rearrangement [PDF]

, 2020
José L. López‐Fernández, Ricardo A. Mosquera, Ana M. Graña   +2 more
openalex   +1 more source

Analyzing the N–H+…π interactions of protonated tryptophan and phenylalkylamines using QTAIM, NCI, and NBO

, 2020
André F. Rodrigues‐Oliveira, Patrick R. Batista, Lucas C. Ducati, Thiago C. Correra   +3 more
openalex   +1 more source

Quantum Topological Atomic Properties of 44K molecules

Scientific Data
We present a data set of quantum topological properties of atoms of 44K randomly selected molecules from the GDB-9 data set. These atomic properties were obtained as defined by the quantum theory of atoms in molecules (QTAIM) within an atomic basin, a ...
Brandon Meza-González, David I. Ramírez-Palma, Pablo Carpio-Martínez, David Vázquez-Cuevas, Karina Martínez-Mayorga, Fernando Cortés-Guzmán   +5 more
doaj   +1 more source

A QTAIM approach on poly tetrahydrothiophene molecular wire

, 2018
The present investigation of structural, charge density and electrical characteristics of Au and thiol substituted poly tetrahydrothiophene molecular wire by using quantum chemical calculations has been carried out with density functional theory (DFT).
S Palanisamy, P Srinivasan, A David Stephen, K Selvaraju   +3 more
openaire   +1 more source

Characterization of Dimeric Interactions within Protrusion-Domain Interfaces of Parallel and X-Shaped Conformations ofMacrobrachium rosenbergiiNodavirus: A Theoretical Study Using the DFT Method along with QTAIM and NBO Analyses

, 2020
Elahe K. Astani, Nai-Chi Chen, Yen‐Chieh Huang, Sara Ersali, Pei‐Ju Lin, Hong‐Hsiang Guan, Chien-Chih Lin, Phimonphan Chuankhayan, Chun‐Jung Chen   +8 more
openalex   +1 more source