Results 81 to 90 of about 2,072,080 (375)
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
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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
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Excitation energies from density functional perturbation theory
, 1997 We consider two perturbative schemes to calculate excitation energies, each employing the Kohn-Sham Hamiltonian as the unperturbed system. Using accurate exchange-correlation potentials generated from essentially exact densities and their exchange ...
Filippi, Claudia +2 more
core +1 more source
FEBS Letters, EarlyView.This perspective highlights emerging insights into how the circadian transcription factor CLOCK:BMAL1 regulates chromatin architecture, cooperates with other transcription factors, and coordinates enhancer dynamics. We propose an updated framework for how circadian transcription factors operate within dynamic and multifactorial chromatin landscapes ...
Xinyu Y. Nie, Jerome S. Menet
wiley +1 more source
Disordered but rhythmic—the role of intrinsic protein disorder in eukaryotic circadian timing
FEBS Letters, EarlyView.Unstructured domains known as intrinsically disordered regions (IDRs) are present in nearly every part of the eukaryotic core circadian oscillator. IDRs enable many diverse inter‐ and intramolecular interactions that support clock function. IDR conformations are highly tunable by post‐translational modifications and environmental conditions, which ...
Emery T. Usher, Jacqueline F. Pelham
wiley +1 more source
Implicit self-consistent electrolyte model in plane-wave density-functional theory.
Journal of Chemical Physics, 2016 The ab initio computational treatment of electrochemical systems requires an appropriate treatment of the solid/liquid interfaces. A fully quantum mechanical treatment of the interface is computationally demanding due to the large number of degrees of ...
K. Mathew +4 more
semanticscholar +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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Time-Dependent Density-Functional Theory for Superfluids
, 2000 A density-functional theory is established for inhomogeneous superfluids at finite temperature, subject to time-dependent external fields in isothermal conditions.
Chiofalo, M. L., Tosi, M. P.
core +2 more sources
Completing density functional theory by machine learning hidden messages from molecules [PDF]
npj Computational Materials, 2019 Kohn–Sham density functional theory (DFT) is the basis of modern computational approaches to electronic structures. Their accuracy heavily relies on the exchange-correlation energy functional, which encapsulates electron–electron interaction beyond the ...
R. Nagai, R. Akashi, O. Sugino
semanticscholar +1 more source
Protein pyrophosphorylation by inositol pyrophosphates — detection, function, and regulation
FEBS Letters, EarlyView.Protein pyrophosphorylation is an unusual signaling mechanism that was discovered two decades ago. It can be driven by inositol pyrophosphate messengers and influences various cellular processes. Herein, we summarize the research progress and challenges of this field, covering pathways found to be regulated by this posttranslational modification as ...
Sarah Lampe +3 more
wiley +1 more source