Results 141 to 150 of about 25,810,809 (294)

Giant resonances with time dependent covariant density functional theory

, 2019
The time dependent density functional theory is applied to study modes of vibrational excitations in atomic nuclei. The covariant density functional DD-ME2 is adopted.
G. A. Lalazissis, P. Ring
core   +1 more source

Electron-nuclear coupling in time-dependent multicomponent density functional theory

, 2008
In this thesis we developed the time-dependent version of the multicomponent density functional approach to treat time-dependent electron-nuclear systems. The method enables to describe the electron-nuclear coupling fully quantum mechanically.
Butriy, Olena O.
core   +1 more source

Recent Advances in Real-Time Time-Dependent Density Functional Theory Simulations of Plasmonic Nanostructures and Plasmonic Photocatalysis. [PDF]

ACS Nanosci Au, 2023
Herring CJ, Montemore MM.
europepmc   +1 more source

Hyperactive ice‐binding proteins stabilize cell membranes and improve resistance to dehydration stress in Caenorhabditis elegans

FEBS Open Bio, EarlyView.
TisIBP8, a fungal‐derived hyperactive ice‐binding protein, helps Caenorhabditis elegans survive dehydration. It localizes near cell membranes, reduces cell damage, and helps maintain membrane structure during drying. These results suggest that ice‐binding proteins can protect cells from dehydration stress as well as freezing stress.
Daiki Shimose, Kotaro Ozaki, Ryohei Kuriyama, Yuka Ikemoto, Kazuhiro Mio, Yuji C. Sasaki, Tatsuya Arai, Sakae Tsuda, Yoichi Shinkai, Masahiro Kuramochi   +9 more
wiley   +1 more source

Time-dependent density functional theory study on hydrogen-bonded intramolecular charge-transfer excited state of 4-dimethylamino-benzonitrile in methanol

, 2008
The time-dependent density functional theory (TDDFT) method was carried out to investigate the hydrogen-bonded intramolecular charge-transfer (ICT) excited state of 4-dimethylaminobenzonitrile (DMABN) in methanol (MeOH) solvent.
韩克利, Han, Ke-Li, Zhao, Guang-Jiu
core   +1 more source

Combining Time-Dependent Density Functional Theory and the ΔSCF Approach for Accurate Core-Electron Spectra. [PDF]

J Chem Theory Comput, 2022
Annegarn M, Kahk JM, Lischner J.
europepmc   +1 more source

Molecular characterization of covRS mutations in M1UK Streptococcus pyogenes

FEBS Open Bio, EarlyView.
Group A Streptococcus (GAS) acquires covRS mutations driving a hypervirulent bacterial state, frequently associated with invasive disease‐like necrotizing fasciitis. We demonstrate that the newly emerged M1UK GAS lineage can also acquire these mutations.
Jarrad Pritchard, Emma‐Jayne Proctor, Jiawa Wang, Nikolas P. Johnston, Andrew Hayes, Georgia McCorkell, Haibo Yu, Jai Tree, Mark R. Davies, Mark J. Walker, Ronald Sluyter, Stephan Brouwer, Martina L. Sanderson‐Smith   +12 more
wiley   +1 more source

Redox‐Dependent Luminescence in a Pentavalent Uranyl Complex

ChemistryEurope
The chemistry of pentavalent uranyl is of high interest due to the ion's central role as an intermediate in nuclear separations. However, due to the instability of [UO2]+, little is known about its electronic structure. The synthesis and characterization
Leyla R. Valerio, Asmita Sen, William W. Brennessel, Carsten Milsmann, Jochen Autschbach, Ellen M. Matson   +5 more
doaj   +1 more source

Optimization of density fitting auxiliary Slater-type basis functions for time-dependent density functional theory. [PDF]

J Comput Chem, 2022
Medves M, Fronzoni G, Stener M.
europepmc   +1 more source

Hyperosmotic stress‐induced redistribution of pre‐mRNA cleavage factor I subunits is associated with shifts in alternative polyadenylation

FEBS Open Bio, EarlyView.
Hyperosmotic stress triggers the relocation of the CFIm complex from the nucleus to the cytoplasm. This shift creates a nuclear ‘stoichiometric bottleneck’, limiting CFIm availability for mRNA processing. Consequently, specific mRNAs like NUDT21 and DICER1 undergo targeted 3′UTR shortening, demonstrating how spatial protein dynamics drive rapid ...
Hitomi Soumiya, Masatake Osawa, Hidefumi Fukumitsu   +2 more
wiley   +1 more source