Results 41 to 50 of about 422,052 (292)

A p-orbital honeycomb-Kagome lattice realized in a two-dimensional metal-organic framework

Communications Chemistry, 2023
The experimental realization of p-orbital systems is desirable because p-orbital lattices have been proposed theoretically to host strongly correlated electrons that exhibit exotic quantum phases.
Xiao-Bo Wang, Bowen Xia, Cheng-Kun Lyu, Dongwook Kim, En Li, Shu-Qing Fu, Jia-Yan Chen, Pei-Nian Liu, Feng Liu, Nian Lin   +9 more
doaj   +1 more source

Structural, Electronic, Reactivity, and Conformational Features of 2,5,5-Trimethyl-1,3,2-diheterophosphinane-2-sulfide, and Its Derivatives: DFT, MEP, and NBO Calculations

Molecules, 2022
In this study, we used density functional theory (DFT) and natural bond orbital (NBO) analysis to determine the structural, electronic, reactivity, and conformational features of 2,5,5-trimethyl-1,3,2-di-heteroatom (X) phosphinane-2-sulfide derivatives ...
Nasrin Masnabadi, Mohammad R. Thalji, Huda S. Alhasan, Zahra Mahmoodi, Alexander V. Soldatov, Gomaa A. M. Ali   +5 more
doaj   +1 more source

Antiferromagnetic and structural transitions in the superoxide KO2 from first principles: A 2p-electron system with spin-orbital-lattice coupling

, 2009
KO2 exhibits concomitant antiferromagnetic (AFM) and structural transitions, both of which originate from the open-shell 2p electrons of O$_{2}^{-}$ molecules. The structural transition is accompanied by the coherent tilting of O$_{2}^{-}$ molecular axes.
Choi, Hong Chul, Kim, Beom Hyun, Kim, Minjae, Min, B. I.   +3 more
core   +1 more source

Fluid Biomarkers of Disease Burden and Cognitive Dysfunction in Progressive Supranuclear Palsy

Annals of Clinical and Translational Neurology, EarlyView.
ABSTRACT Objective Identifying objective biomarkers for progressive supranuclear palsy (PSP) is crucial to improving diagnosis and establishing clinical trial and treatment endpoints. This study evaluated fluid biomarkers in PSP versus controls and their associations with regional 18F‐PI‐2620 tau‐PET, clinical, and cognitive outcomes.
Roxane Dilcher, Charles B. Malpas, Stuart J. McDonald, William T. O’Brien, Craig Despott, Kelly L. Bertram, Matthew P. Pase, Lukas Frontzkowski, Meng Law, Terence J. O’Brien, Lucy Vivash   +10 more
wiley   +1 more source

Baseline Regional Cholinergic Denervation Predicts Cognitive Trajectories in Moderate Parkinson Disease

Annals of Clinical and Translational Neurology, EarlyView.
ABSTRACT Objective Cognitive decline is a disabling and variable feature of Parkinson disease (PD). While cholinergic system degeneration is linked to cognitive impairments in PD, most prior research reported cross‐sectional associations. We aimed to fill this gap by investigating whether baseline regional cerebral vesicular acetylcholine transporter ...
Taylor Brown, Giulia Carli, Prabesh Kanel, Stiven Roytman, Jaimie Barr, Nicolaas I. Bohnen, Roger L. Albin   +6 more
wiley   +1 more source

Density functional theory study on the relationship between electronic structure and flotation performance of xanthogen formates

工程科学学报, 2015
The density functional theory(DFT) was applied to investigate the geometric and electronic structures of a series of xanthogen formates. According to the Klopman's generalized perturbation theory,the relationship between the flotation performance of ...
CAO Fei, SUN Chuan-yao, WANG Hua-jun, CHEN Fei-wu   +3 more
doaj   +1 more source

Excitation, two-center interference and the orbital geometry in laser-induced nonsequential double ionization of diatomic molecules

, 2011
We address the influence of the molecular orbital geometry and of the molecular alignment with respect to the laser-field polarization on laser-induced nonsequential double ionization of diatomic molecules for different molecular species, namely $\mathrm{
Augstein, B. B., Faria, C. Figueira de Morisson, Shaaran, T.   +2 more
core   +1 more source

Ultrafast Molecular Imaging by Laser Induced Electron Diffraction [PDF]

, 2011
We address the feasibility of imaging geometric and orbital structure of a polyatomic molecule on an attosecond time-scale using the laser induced electron diffraction (LIED) technique.
A. Keller, C. Cornaggia, E. Charron, M. Peters, M. Y. Kuchiev, O. Atabek, S. Saugout, T. T. Nguyen-Dang   +7 more
core   +4 more sources

Analyzing Electronic Excitations and Exciton Binding Energies in Y6 Films

Advanced Functional Materials, EarlyView.
The Y6 molecule is used for increasing the efficiency of organic solar cells. The exciton binding energy is calculated for ensembles of Y6 molecules that are representative of the typically used films. The calculations show that the excitons typically spread out over many molecules.
Sahar Javaid Akram, Sophie Meißner, Stephan Kümmel   +2 more
wiley   +1 more source

Bias‐Free Highly Efficient and Stable Dye‐Sensitized Photoelectrochemical Cells via Cascade Charge Transfer

Advanced Functional Materials, EarlyView.
A buried‐junction DSPEC design is introduced that leverages cascade charge transfer to enhance efficiency, stability, and versatility. This approach facilitates effective charge transfer and minimizes recombination losses, leading to significant improvements.
Jun‐Hyeok Park, Kyounglim Kim, Jinyoung Lee, Sarang Kim, Gwangsu Yoon, So Yeon Yoon, Jeong Kyeong Lee, Ji‐Wook Jang, Tae‐Hyuk Kwon   +8 more
wiley   +1 more source