Results 81 to 90 of about 1,809,685 (327)
Density-functional perturbation theory goes time-dependent
Atti della Accademia Peloritana dei Pericolanti : Classe di Scienze Fisiche, Matematiche e Naturali, 2008 The scope of time-dependent density-functional theory (TDDFT) is limited to the lowest portion of the spectrum of rather small systems (a few tens of atoms at most).
Gebauer, Ralph +2 more
doaj +1 more source
From omics to AI—mapping the pathogenic pathways in type 2 diabetes
FEBS Letters, EarlyView.Integrating multi‐omics data with AI‐based modelling (unsupervised and supervised machine learning) identify optimal patient clusters, informing AI‐driven accurate risk stratification. Digital twins simulate individual trajectories in real time, guiding precision medicine by matching patients to targeted therapies.
Siobhán O'Sullivan +2 more
wiley +1 more source
Stochastic Density Functional Theory at Finite Temperatures
, 2018 Simulations in the warm dense matter regime using finite temperature Kohn-Sham density functional theory (FT-KS-DFT), while frequently used, are computationally expensive due to the partial occupation of a very large number of high-energy KS eigenstates ...
Baer, Roi +3 more
core +1 more source
Efficient learning of a one-dimensional density functional theory
Physical Review Research, 2020 Density functional theory underlies the most successful and widely used numerical methods for electronic structure prediction of solids. However, it has the fundamental shortcoming that the universal density functional is unknown.
M. Michael Denner +2 more
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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
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The ONETEP linear-scaling density functional theory program.
Journal of Chemical Physics, 2020 We present an overview of the onetep program for linear-scaling density functional theory (DFT) calculations with large basis set (plane-wave) accuracy on parallel computers.
Joseph C. A. Prentice +35 more
semanticscholar +1 more source
FEBS Letters, EarlyView.Knowing how proteases recognise preferred substrates facilitates matching proteases to applications. The S1′ pocket of protease EA1 directs cleavage to the N‐terminal side of hydrophobic residues, particularly leucine. The S1′ pocket of thermolysin differs from EA's at only one position (leucine in place of phenylalanine), which decreases cleavage ...
Grant R. Broomfield +3 more
wiley +1 more source
Exploring dynamical magnetism with time-dependent density-functional theory: from spin fluctuations to Gilbert damping [PDF]
, 2002 We use time-dependent spin-density-functional theory to study dynamical magnetic phenomena. First, we recall that the local-spin-density approximation (LSDA) fails to account correctly for magnetic fluctuations in the paramagnetic state of iron and other
Capelle, K., Gyorffy, B. L.
core +1 more source
Introducing a new correlation functional in density functional theory
Scientific ReportsThe correlation functional holds significance in density functional theory as it addresses electron–electron interactions beyond the mean-field approximation, enhancing the accuracy of total energy calculations, electronic excitations, and the prediction
Esmaeil Rahmatpour, Asghar Esmaeili
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Molecules, 2023 Citalopram (CIT) is a commonly prescribed medication for depression. However, the photodegradation mechanism of CIT has not yet been fully analyzed. Therefore, the photodegradation process of CIT in water is studied by density functional theory and time ...
Yifan Shen +5 more
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