Results 61 to 70 of about 24,701,591 (295)

Machine learning time propagators for time-dependent density functional theory simulations

Machine Learning: Science and Technology
Time-dependent density functional theory (TDDFT) is a widely used method to investigate electron dynamics under external time-dependent perturbations such as laser fields.
Karan Shah, Attila Cangi
doaj   +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, Shinya Sugimoto, Toshiro Sato   +2 more
wiley   +1 more source

Density functional theory/time-dependent density functional theory investigations on the color-structure relationship of biopigment molecules

Journal of Chemical Research
The study of molecular derivatives of biological dyes is of great importance for the green transformation of the printing, dyeing, and textile industries. In this study, B3LYP density functional methods are used to optimize the geometric configuration of
Jing Huang, Lei Yang, Yikun Zhou, Yanjiao Chen, Qimin Liu, Wangcheng Wu   +5 more
doaj   +1 more source

Modelling stem cell differentiation related processes—A practical overview for biologists

FEBS Letters, EarlyView.
Stem cell differentiation is complex and difficult to control experimentally. This review introduces suitable computational modelling approaches that can support stem cell research, from mechanistic ODE and abstract models to multiscale and deep learning methods.
Ricco Zeegelaar, Xinqi Yan, Lucas F. Jansen Klomp, Stefano Schivo, Janine N. Post   +4 more
wiley   +1 more source

Time-Dependent Density Functional Theory for Atomic Collisions: A Progress Report

Atoms
In this paper, the current status of time-dependent density functional theory (TDDFT)-based calculations for ion–atom collision problems is reviewed.
Tom Kirchner
doaj   +1 more source

Calculating frequency-dependent hyperpolarizabilities using time-dependent density functional theory. [PDF]

, 1998
An accurate determination of frequency-dependent molecular hyperpolarizabilities is at the same time of possible technological importance and theoretically challenging.
Snijders, J. G., Baerends, E. J., J. G. Snijders, Gisbergen, S.J.A. van, E. J. Baerends, S. J. A. van Gisbergen, Baerends, E.J., Snijders, J.G., van Gisbergen, S. J. A., van Gisbergen, S.J.A.   +9 more
core   +5 more sources

Subsystem Density-Functional Theory (Update) [PDF]

, 2023
The past years since the publication of our review on subsystem density-functional theory (sDFT) [WIREs Comput. Mol. Sci. 2014, 4:325--362] have witnessed a rapid development and diversification of quantum mechanical fragmentation and embedding ...
Christoph, Jacob, Johannes, Neugebauer
core   +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, İsmail Güderer, Yi Wang, Tayyaba Alvi, Prasoon Pandey, Handan Melike Dönertaş   +5 more
wiley   +1 more source

Synthesis and Density Functional Theory Studies of Azirinyl and Oxiranyl Functionalized Isoindigo and (3Z,3’Z)-3,3’-(ethane-1,2-diylidene)bis(indolin-2-one) Derivatives

Molecules, 2019
The design and synthesis of functionalized isoindigo compounds by reaction of isoindigo with (S)-glycidyl tosylate, epibromohydrin, 2-(bromomethyl)-1-(arylsulfonyl)aziridine, and 2-(bromomethyl)-1-(alkylsulfonyl)aziridine in the presence of MeONa proceed
Gholamhossein Khalili, Patrick M. McCosker, Timothy Clark, Paul A. Keller   +3 more
doaj   +1 more source

Charge-transfer excited states in phosphorescent organo-transition metal compounds: a difficult case for time dependent density functional theory?† [PDF]

RSC Advances, 2015
Light emitting organo-transition metal complexes have found widespread use in the past. The computational modelling of such compounds is often based on time-dependent density functional theory (TDDFT), which enjoys popularity due to its numerical ...
Thomas A. Niehaus, Thomas Hofbeck, Hartmut Yersin   +2 more
doaj   +1 more source