This work presents an all-electron density functional theory implementation of the separation of sigma and pi energies. On the basis of the separation of the electronic density, rho, into sigma and pi parts, an ansatz for the separation of the exchange-correlation energy is proposed. The behavior of the sigma and pi energy parts in benzene is investigated under different distortions. The effect of local and nonlocal functionals on the separation of the exchange-correlation energy is studied, too.
Download full-text PDF |
Source |
---|---|
http://dx.doi.org/10.1021/jp045636h | DOI Listing |
Cancer Med
December 2024
Centre for Genomics and Personalized Health and School of Biomedical Sciences, Queensland University of Technology, Brisbane, Queensland, Australia.
Background: Non-small-cell lung cancer (NSCLC) remains a global health challenge, driving morbidity and mortality. The emerging field of radiogenomics utilizes statistical methods to correlate radiographic tumor features with genomic characteristics from biopsy samples. Radiomic techniques automate the precise extraction of imaging features from tumor regions in radiographic scans, which are subjected to machine learning (ML) to predict genomic attributes.
View Article and Find Full Text PDFChemistry
December 2024
Indian Institute of Technology Guwahati, Dept. of Chemistrty, North Guwahati, 781039, Guwahati, INDIA.
Bromine is a significant environmental threat due to its corrosive nature and contribution to ozone layer depletion. It often coexists with iodine and forms interhalogen complexes (IBr), which require an effective and selective bromine adsorption strategy. Leveraging the electrophilic nature of bromine, we designed an electron-rich thiophene-based porous organic polymer (POF-2).
View Article and Find Full Text PDFPhys Rev Lett
December 2024
Institut für Theoretische Physik, Universität Leipzig, IPF 231101, 04081 Leipzig, Germany.
We investigate the aging properties of phase-separation kinetics following quenches from T=∞ to a finite temperature below T_{c} of the paradigmatic two-dimensional conserved Ising model with power-law decaying long-range interactions ∼r^{-(2+σ)}. Physical aging with a power-law decay of the two-time autocorrelation function C(t,t_{w})∼(t/t_{w})^{-λ/z} is observed, displaying a complex dependence of the autocorrelation exponent λ on σ. A value of λ=3.
View Article and Find Full Text PDFMult Scler
December 2024
UCSF Weill Institute for Neurosciences, San Francisco, CA, USA.
Background: Fatigue is a major "invisible" symptom in people with multiple sclerosis (PwMS), which may affect speech. Automated speech analysis is an objective, rapid tool to capture digital speech biomarkers linked to functional outcomes.
Objective: To use automated speech analysis to assess multiple sclerosis (MS) fatigue metrics.
Phys Rev E
November 2024
Department of Physics, Indian Institute of Science Education and Research, Bhopal, Madhya Pradesh 462066, India.
One of the key predictions of Parisi's broken replica symmetry theory of spin glasses is the existence of a phase transition in an applied field to a state with broken replica symmetry. This transition takes place at the de Almeida-Thouless (AT) line in the h-T plane. We have studied this line in the power-law diluted Heisenberg spin glass in which the probability that two spins separated by a distance r interact with each other falls as 1/r^{2σ}.
View Article and Find Full Text PDFEnter search terms and have AI summaries delivered each week - change queries or unsubscribe any time!