Results 81 to 90 of about 10,862,879 (307)
The Local Density Approximation in Density Functional Theory
, 2020 International audienceWe give the first mathematically rigorous justification of the Local Density Approximation in Density Functional Theory. We provide a quantitative estimate on the difference between the grand-canonical Levy-Lieb energy of a given ...
Lewin, Mathieu +3 more
core +1 more source
Dipole Moment Calculations Using Multiconfiguration Pair-Density Functional Theory and Hybrid Multiconfiguration Pair-Density Functional Theory [PDF]
, 2021 The dipole moment is the molecular property that most directly indicates molecular polarity. The accuracy of computed dipole moments depends strongly on the quality of the calculated electron density, and the breakdown of single-reference methods for ...
Donald, Truhlar +2 more
core +1 more source
From mice to humans—divergent strategies for intestinal homeostasis and regeneration
FEBS Letters, EarlyView.Recent advances such as organoid genome editing, xenotransplantation, imaging, and whole‐genome sequencing have enabled direct studies of human intestinal stem cells (ISCs). These studies reveal species‐specific features, including slower ISC proliferation, distinct injury responses, slower somatic mutation accumulation in humans, and an inverse ...
Keiko Ishikawa +2 more
wiley +1 more source
Equilibrium Bond Lengths from Orbital-Free Density Functional Theory
Molecules, 2020 This work presents an investigation to model chemical bonding in various dimers based on the atomic fragment approach. The atomic fragment approach is an ab-initio, parameter-free implementation of orbital-free density functional theory which is based on
Kati Finzel
doaj +1 more source
A density functional theory for ecology across scales
Nature Communications, 2023 Modelling diverse ecological phenomena across scales with a single mathematical framework is challenging. Here, the authors draw on density functional theory to develop a framework that bridges between mechanistic theories at fine scales and statistical ...
Martin-I. Trappe, Ryan A. Chisholm
doaj +1 more source
Design and analysis strategies for robust microbiome ageing research
FEBS Letters, EarlyView.The gut microbiome changes with age and associates with age‐related morbidity and mortality, establishing it as a potential biomarker and intervention target for ageing. Realising this potential requires methodological rigour, yet distinguishing biological signals from methodological artefacts remains challenging across cohorts. This review provides an
Mark Olenik +5 more
wiley +1 more source
Convex Relaxation Approaches for Strictly Correlated Density Functional Theory
, 2019 In this talk, we introduce methods from convex optimization to solve the multi-marginal transport type problems arise in the context of density functional theory.
Ying, Lexing
core +1 more source
A Density Functional Theory Study of 4-OH Aldehydes
Chemistry Proceedings, 2023 According to certain theories, aldehydes play a significant role as precursor species in the creation of new atmospheric particles. In the current study, we first optimized the structure of the title compound by using the B3LYP 631-G (d, p) basic set ...
Huda Khanam, Ruchi Singh, Jyoti Pandey
doaj +1 more source
Consistent Density Functional Theory-Based Description of Ion Hydration Through Density-Corrected Many-Body Representations [PDF]
, 2023 Delocalization error constrains the accuracy of density functional theory (DFT) in describing molecular interactions in ion–water systems. Using Na+ and Cl− in water as model systems, we calculate the effects of delocalization error in the SCAN ...
Alessandro, Caruso +2 more
core +2 more sources
Conserved binding mode but diverse interfaces of MreC‐PBP2 interactions
FEBS Letters, EarlyView.The crystal structure of abMreC reveals a conserved two β‐barrel architecture and provides structural insights into its role within the bacterial elongasome. The abMreC–abPBP2 complex model identifies the molecular basis of MreC‐mediated PBP2 recognition, contributing to the regulation of peptidoglycan synthesis.
Hyunseok Jang +4 more
wiley +1 more source