Results 91 to 100 of about 827,605 (367)

A Brief Compendium of Time-Dependent Density Functional Theory [PDF]

Brazilian Journal of Physics, 2013
Time-dependent density-functional theory (TDDFT) is a formally exact approach to the time-dependent electronic many-body problem which is widely used for calculating excitation energies. We present a survey of the fundamental framework, practical aspects, and applications of TDDFT.
Carsten A. Ullrich, Zeng-hui Yang
openaire   +3 more sources

The epithelial barrier theory proposes a comprehensive explanation for the origins of allergic and other chronic noncommunicable diseases

FEBS Letters, EarlyView.
Exposure to common noxious agents (1), including allergens, pollutants, and micro‐nanoplastics, can cause epithelial barrier damage (2) in our body's protective linings. This may trigger an immune response to our microbiome (3). The epithelial barrier theory explains how this process can lead to chronic noncommunicable diseases (4) affecting organs ...
Can Zeyneloglu, Huseyn Babayev, Ismail Ogulur, Sena Ardicli, Yagiz Pat, Duygu Yazici, Bingjie Zhao, Lihong Chang, Xiaoqing Liu, Paolo D'Avino, Manru Li, Ceren Biçer, Fatma Hacer Kurtoğlu Babayev, Raja Dhir, Kari C. Nadeau, Marie‐Charlotte Brüggen, Mubeccel Akdis, Cezmi A. Akdis   +17 more
wiley   +1 more source

Density functional theory investigations of radical scavenging activity of 3′-Methyl-quercetin

Journal of Saudi Chemical Society, 2016
The possible eight rotamers of 3′-Methyl-quercetin have been optimized by using density functional theory (DFT) at B3LYP/6-31G∗ level of theory. The molecular structure and molecular properties of the most stable rotamers have been investigated at the ...
Abdullah G. Al-Sehemi, Ahmad Irfan, Salha Mana Aljubiri, Kamel Hussein Shaker   +3 more
doaj   +1 more source

Wavelet-Based Linear-Response Time-Dependent Density-Functional Theory

, 2011
Linear-response time-dependent (TD) density-functional theory (DFT) has been implemented in the pseudopotential wavelet-based electronic structure program BigDFT and results are compared against those obtained with the all-electron Gaussian-type orbital ...
Abe, Abe, Altomare, Amsler, Appleqvist, Arias, Bakhshiev, Basu, Bauernschmitt, Bayliss, Bayliss, Bayliss, Ben-Shlomo, Bhaarathi Natarajan, Birge, Burchak, Burke, Calais, Cashion, Casida, Casida, Casida, Casida, Casida, Casida, Casida, Casida, Castro, Ceperley, Chako, Chelikowsky, Christian Philouze, Cooley, Daniel, Daubechies, Daubechies, Davidson, Deslauriers, Dreuw, Feller, Fischer, Fischer, Fischer, Genovese, Genovese, Genovese, Genovese, Genovese, Goedecker, Goedecker, Gonze, Gopalakrishnan, Grabowski, Gross, Gross, Gross, Harder, Hilborn, Hilborn, Hilborn, Hirata, Hohenberg, Jamorski, Kohn, Kronik, Lippert, Liptay, Longuet-Higgins, Luigi Genovese, Mahan, Mann, Mark E. Casida, Marques, Marques, Maxim Y. Balakirev, McRae, Meyers, Mulliken, Murray, Neelov, Olga N. Burchak, Onida, Perdew, Runge, Schuchardt, te Velde, Thierry Deutsch, Ugi, van Leeuwen, Walnut, Weigang, Zare   +91 more
core   +1 more source

Charge transfer in time-dependent density functional theory [PDF]

Journal of Physics: Condensed Matter, 2017
19 pages, 7 figures, review to appear in J. Phys.
openaire   +5 more sources

Goodbye flat lymphoma biology

FEBS Letters, EarlyView.
Three‐dimensional (3D) biological systems have become key tools in lymphoma research, offering reliable in vitro and ex vivo platforms to explore pathogenesis and support precision medicine. This review highlights current 3D non‐Hodgkin lymphoma models, detailing their features, advantages, and limitations, and provides a broad perspective on future ...
Carla Faria, Cèlia Dobaño‐López, Patricia Pérez‐Galán, Christine Bezombes   +3 more
wiley   +1 more source

Structural, Electronic and Vibrational Properties of B₂₄N₂₄ Nanocapsules: Novel Anodes for Magnesium Batteries

Nanomaterials
We report on DFT-TDDFT studies of the structural, electronic and vibrational properties of B24N24 nanocapsules and the effect of encapsulation of homonuclear diatomic halogens (Cl2, Br2 and I2) and chalcogens (S2 and Se2) on the interaction of the B24N24
Domenico Corona, Francesco Buonocore, Friedhelm Bechstedt, Massimo Celino, Olivia Pulci   +4 more
doaj   +1 more source

Si-atoms substitutions effects on the electronic and optical properties of coronene and ovalene

New Journal of Physics, 2018
We report a computational comparative study of the ground and excited states properties of graphene nanoribbons, analyzing the case of coronene (C _24 H _12 ) and ovalene (C _32 H _14 ) and their silicon-atoms substituted counterparts with single, double
P Mocci, R Cardia, G Cappellini
doaj   +1 more source

Antibacterial activities, DFT and QSAR studies of quinazolinone compounds

Bulletin of the Chemical Society of Ethiopia, 2016
The quinazolinone compounds (1 and 2) in this work were examined for their in vitro antibacterial activities against gram-positive (Staphylococcus aureus) and gram-negative bacteria (Klebsiella pneumonia, Proteus bacilli and Shigella flexneri).
A. G. Al-Sehemi, A. Irfan, S. A. Alrumman, A. E. Hesham   +3 more
doaj   +1 more source

Benchmarking time-dependent density functional theory for singlet excited states of thermally activated delayed fluorescence chromophores

Physical Review Research, 2022
Thermally activated delayed fluorescence (TADF) is the internal conversion of triplet excitons into singlet excitons via reverse intersystem crossing. TADF can significantly enhance the efficiency of organic light-emitting diodes (OLEDs).
Xiaopeng Wang, Siyu Gao, Mingwen Zhao, Noa Marom   +3 more
doaj   +1 more source