Time-dependent density functional theory

Results 141 to 150 of about 25,810,607 (294)

Extracellular matrix remodeling and immune reprogramming drive residual tumor progression of liver cancer after incomplete microwave ablation

Molecular Oncology, EarlyView.
Incomplete microwave ablation (iMWA) of liver cancer triggers a biphasic progression in residual tumors. At Day 3, the microenvironment is characterized by acute inflammatory responses and extracellular matrix (ECM) remodeling. By Day 14, a profound shift occurs toward oncogenic signal transduction and immunosuppression, marked by macrophage ...
Yu Liu +9 more
wiley +1 more source

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

Unique circulating miRNAome signatures captured with distinct molecular states in Lynch syndrome and sporadic colorectal cancer

Molecular Oncology, EarlyView.
Circulating microRNA profiles distinguish nonmalignant Lynch syndrome from cancer‐associated Lynch syndrome, sporadic colorectal cancer, and healthy controls. Age‐stratified analysis reveals disease‐specific regulatory states, and a six‐miRNA panel shows concordant separation in an independent colorectal tissue cohort.
Ramadhani Salum Chambuso +5 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

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

SPHINX31 acts as a SRPK1 inhibitor targeting the ATR/DNA‐PKcs/CHK1 replicative checkpoint to inhibit cell growth in non‐small cell lung cancer

Molecular Oncology, EarlyView.
The kinase SRPK1 directly interacts with the protein TOPBP1 and regulates the pre‐mRNA splicing of WIZ thereby contributing to the activation of the ATR/CHK1 replicative checkpoint in response to replicative stress. This allows cancer cells' genomic stability and survival.
Amani Shreim +17 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 +5 more
doaj +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

density functional theory
materials of engineering and construction
mechanics of materials

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chemistry
time dependent density functional theory

charge transfer