Results 61 to 70 of about 223,340 (161)

Density Functional Study to Investigate the Ability of (ZnS)_n (n = 1-12) Clusters Removing Hg⁰, HgCl, and HgCl₂ via Electron Localization Function and Non-Covalent Interactions Analyses. [PDF]

Molecules, 2023
Tian Z, Song C, Wu H.
europepmc   +1 more source

Application of the electron localization function to radical systems

International Journal of Quantum Chemistry, 2003
AbstractAn application of the topological electron localization function (ELF) analysis to free radical systems is presented. A separation of the ELF function into its α‐spin and β‐spin contributions has been performed. Methyl and phenyl radicals, ortho‐, meta‐, and para‐benzyne biradicals, and their corresponding radical anions have been chosen with ...
Melin, Junia, Fuentealba Rosas, Patricio
openaire   +4 more sources

Theoretical investigation on PD-L1-In-1 for cancer immunotherapy via density functional theory

Scientific Reports
This study presents a comprehensive theoretical analysis of PD-L1-In-1 (C21H23N5O2) using the B3LYP functional with the 6-311G(d) basis set, focusing on its structural, electronic, and spectroscopic properties.
Bijay Sijapati Magar, Kiran Pudasainee, Prakash Pandey, Mahesh Kumar Neupane, Rupak Raj Lamichhane, Basanta Gurung, Khagendra Tripathi, Binod Adhikari   +7 more
doaj   +1 more source

Learning Equivariant Non-Local Electron Density Functionals

CoRR
International Conference on Representation Learning ...
Nicholas Gao, Eike Eberhard, Stephan Günnemann   +2 more
openaire   +3 more sources

Stability, Electronic Structure, and Dehydrogenation Properties of Pristine and Doped 2D MgH2 by the First Principles Study

Metals, 2018
Based on first principles calculations, we theoretically predict the new two-dimensional (2D) MgH2. The thermodynamic stability, partial density of states, electron localization function, and Bader charge of pure and the transition metal (Ti, V, and Mn ...
Xu Gong, Xiaohong Shao
doaj   +1 more source

Airy-function electron localization in the oxide superlattices

, 2004
Oxide superlattices and microstructures hold the promise for creating a new class of devices with unprecedented functionalities. Density-functional studies of the recently fabricated superlattices of lattice-matched perovskite titanates (SrTiO3)n/(LaTiO3)m reveal a classic wedge-shaped potential originating from the Coulomb potential of a charged sheet
Popovic, Zoran S., Satpathy, Sashi Sekhar, 1956-   +1 more
openaire   +2 more sources

Impact of POU3F4 mutation on cochlear development and auditory function

Cell Communication and Signaling
Background Hearing loss, a major public health issue, affects 1.33 per 1,000 live births worldwide. Genetic factors contribute to over half of congenital cases, with X-linked inheritance accounting for 1–5%.
Jiong Dang, Panpan Bian, Chao Chen, Chi Chen, Wenqi Shan, Luhang Cai, Yong Li, Huan Tan, Baicheng Xu, Minxin Guan, Yufen Guo   +10 more
doaj   +1 more source

The nature of multiple boron-nitrogen bonds studied using electron localization function (ELF), electron density (AIM), and natural bond orbital (NBO) methods. [PDF]

J Mol Model, 2020
Mierzwa G, Gordon AJ, Berski S.
europepmc   +1 more source

Highly Regioselective 1,3-Dipolar Cycloaddition of Nitrilimines and Thioaurones Towards Spiro-2-Pyrazolines: Synthesis, Characterization, and Mechanistic Study

Reactions
In this paper, we report a highly regioselective 1,3-dipolar cycloaddition (1,3-DC) reaction of nitrilimines with thioaurone derivatives that afforded the hitherto unreported spiropyrazolines. Spectroscopic and spectrometric data were utilized to confirm
Mohamed Bakhouch, Bouchra Es-Sounni, Ayoub Ouaddi, Khaoula Oudghiri, Mohammed Chalkha, Lahoucine Bahsis, Taoufiq Benali, Mohamed Bourass, Rabiaa Fdil, Mohamed Akhazzane, Mohamed El Yazidi   +10 more
doaj   +1 more source

First-principles study of electrolyte components stability and orientation on MoS2 surfaces: implications for SEI formation in sodium-ion batteries

Frontiers in Batteries and Electrochemistry
The interfacial stability between electrolyte components and electrode materials plays a crucial role in the formation of the solid electrolyte interphase (SEI) in sodium-ion batteries.
Luis A. Selis, Luis A. Selis, Utkarsh Vijay, Diego E. Galvez-Aranda   +3 more
doaj   +1 more source