Results 111 to 120 of about 2,870,671 (335)

Perspective: Fifty years of density-functional theory in chemical physics.

Journal of Chemical Physics, 2014
Since its formal inception in 1964-1965, Kohn-Sham density-functional theory (KS-DFT) has become the most popular electronic structure method in computational physics and chemistry.
A. Becke
semanticscholar   +1 more source

miRNA‐29 regulates epidermal and mesenchymal functions in skin repair

FEBS Letters, EarlyView.
miRNA‐29 inhibits cell‐to‐cell and cell‐to‐matrix adhesion by silencing mRNA targets. Adhesion is controlled by complex interactions between many types of molecules coded by mRNAs. This is crucial for keeping together the layers of the skin and for regenerating the skin after wounding.
Lalitha Thiagarajan, Rosa Sanchez‐Alvarez, Chiho Kambara, Poojitha Rajasekar, Yuluang Wang, François Halloy, Jonathan Hall, Hans‐Jürgen Stark, Iris Martin, Petra Boukamp, Svitlana Kurinna   +10 more
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, V. S. Chaitanya Kolluru, Srinidhi Mula, S. Steinmann, Richard G. Hennig   +4 more
semanticscholar   +1 more source

Spot‐14 and its paralog Spot‐14R regulate expression of metabolic and thermogenic pathway genes in murine brown and beige adipocytes

FEBS Letters, EarlyView.
Spot‐14 and Spot‐14R play distinct roles in regulating metabolism in brown and beige adipocytes. While both influence lipid and glucose pathways, Spot‐14 uniquely controls thermogenic gene expression. This dual regulation balances energy storage and heat production, highlighting potential therapeutic targets for obesity and metabolic disorders. Spot 14
Lidia Itzel Castro‐Rodríguez, Cristina Velez‐delValle, Claudia Patricia Hernández‐Mosqueira, Walid Kuri‐Harcuch   +3 more
wiley   +1 more source

A potential biomarker of cognitive impairment: The olfactory dysfunction and its genes expression

Annals of Clinical and Translational Neurology, Volume 9, Issue 12, Page 1884-1897, December 2022., 2022
Abstract Objective Accumulation evidence has reported that olfactory impairment may be an essential clinical marker and predictor of mild cognitive impairment or Alzheimer's disease. Method Participants were enrolled in the population‐based, prospective study in Fuxin county, Liaoning province, China between 2019 and 2021.
Jiayi Song, Jiahui Xu, Wei Yuan, Ruixue Li, Hui Guo, Hanshu Gao, Cuiying Gu, Wenjing Feng, Yanan Ma, Haiqiang Guo, Zhaoqing Sun, Liqiang Zheng   +11 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

Local density approximation for exchange in excited-state density functional theory [PDF]

arXiv, 2004
Local density approximation for the exchange energy is made for treatment of excited-states in density-functional theory. It is shown that taking care of the state-dependence of the LDA exchange energy functional leads to accurate excitation energies.
arxiv  

Interaction vesicles as emerging mediators of host‐pathogen molecular crosstalk and their implications for infection dynamics

FEBS Letters, EarlyView.
Interaction extracellular vesicles (iEVs) are hybrid vesicles formed through host‐pathogen communication. They facilitate immune evasion, transfer pathogens' molecules, increase host cell uptake, and enhance virulence. This Perspective article illustrates the multifunctional roles of iEVs and highlights their emerging relevance in infection dynamics ...
Bruna Sabatke, Izadora Volpato Rossi, Marcel I. Ramirez   +2 more
wiley   +1 more source

A transient inflammatory response contributes to oxaliplatin neurotoxicity in mice

Annals of Clinical and Translational Neurology, Volume 9, Issue 12, Page 1985-1998, December 2022., 2022
Abstract Objectives Peripheral neuropathy is a relevant dose‐limiting adverse event that can affect up to 90% of oncologic patients with colorectal cancer receiving oxaliplatin treatment. The severity of neurotoxicity often leads to dose reduction or even premature cessation of chemotherapy.
Aina Calls, Abel Torres‐Espin, Marc Tormo, Laura Martínez‐Escardó, Núria Bonet, Ferran Casals, Xavier Navarro, Víctor J. Yuste, Esther Udina, Jordi Bruna   +9 more
wiley   +1 more source

Thermal Density Functional Theory in Context

, 2013
This chapter introduces thermal density functional theory, starting from the ground-state theory and assuming a background in quantum mechanics and statistical mechanics.
A. Kietzmann, A. Nagy, A. Theophilou, A.C. Cancio, A.D. Becke, A.D. Becke, C. Lee, C.A. Ullrich, C.D. Sherrill, D. Langreth, E. Engel, E. Fermi, E. Fermi, E. Gross, E.H. Lieb, F. Perrot, F. Perrot, F. Perrot, F. Schwabl, F.R. Graziani, F.W. Averill, H. Englisch, H. Englisch, H. Englisch, H. Eschrig, J. Harriman, J. Perdew, J. Perdew, J.C. Snyder, J.P. Perdew, J.P. Perdew, J.T. Chayes, K. Burke, K. Burke, K. Burke, K.U. Plagemann, K.Y. Sanbonmatsu, L. Oliveira, L.H. Thomas, M. Greiner, M. Levy, M. Levy, M. Levy, M. Reed, M.D. Knudson, N.I. Gidopoulos, O. Gunnarsson, P. Hohenberg, P.R.T. Schipper, P.R.T. Schipper, R. Jones, R. Leeuwen van, R.G. Dandrea, R.G. Parr, R.M. Dreizler, S. Atzeni, S. Pittalis, S. Root, S.G. Wang, S.V. Valone, T.R. Mattsson, V. Fock, V. Karasiev, V.V. Karasiev, V.V. Karasiev, V.V. Karasiev, W. Kohn, W. Kohn   +67 more
core   +1 more source