Results 71 to 80 of about 112,364 (305)
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 +3 more
doaj +1 more source
Fragment-Based Time-Dependent Density Functional Theory
Physical Review Letters, 2013 Using the Runge-Gross theorem that establishes the foundation of Time-dependent Density Functional Theory (TDDFT) we prove that for a given electronic Hamiltonian, choice of initial state, and choice of fragmentation, there is a unique single-particle potential (dubbed time-dependent partition potential) which, when added to each of the pre-selected ...
Daniel Jensen +2 more
openaire +5 more sources
Pairing Dynamics and Time-dependent Density Functional Theory [PDF]
Acta Physica Polonica B, 2018 11 ...
Kazuyuki Sekizawa +2 more
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Microbial exopolysaccharide production by polyextremophiles in the adaptation to multiple extremes
FEBS Letters, EarlyView.Polyextremophiles are microorganisms that endure multiple extreme conditions by various adaptation strategies that also include the production of exopolysaccharides (EPSs). This review provides an integrated perspective on EPS biosynthesis, function, and regulation in these organisms, emphasizing their critical role in survival and highlighting their ...
Tracey M Gloster, Ebru Toksoy Öner
wiley +1 more source
npj Computational MaterialsSpin excitations play a fundamental role in understanding magnetic properties of materials, and have significant technological implications for magnonic devices.
Luca Binci, Nicola Marzari, Iurii Timrov
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FEBS Letters, EarlyView.Nicotinamide (NIC) and nicotinic acid (NIA) are proposed as stress signaling compounds in plants. Oxidative stress may lead to single strand breaks (SSB) in DNA, which activate poly(ADP‐ribose) polymerase (PARP). NIC and NIA are then formed from NAD. NIC and NIA can promote epigenetic changes leading to the expression of defense genes specific for the ...
Torkel Berglund, Anna B. Ohlsson
wiley +1 more source
Molecules, 2016 The electronic geometries and optical properties of two D-π-A type zinc porphyrin dyes (NCH3-YD2 and TPhe-YD) were systematically investigated by density functional theory (DFT) and time-dependent density functional theory (TD-DFT) to reveal the origin ...
Guo-Jun Kang, Chao Song, Xue-Feng Ren
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Time-Dependent Density Functional Theory
, 2014 The basic general concepts of time-dependent density functional theory (TDDFT) are briefly outlined before focusing on the linear response formalism in this framework (LR-TDDFT). A number of approximations and connections with other methods are discussed.
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A working model for cytoplasmic assembly of H/ACA snoRNPs
FEBS Letters, EarlyView.Dyskerin is the component of nuclear H/ACA ribonucleoproteins (RNPs) endowed with pseudouridine synthase catalytic activity. Two isoforms of human dyskerin have been characterized: the abundant Iso1, mainly nuclear, and the shorter Iso3, mainly cytoplasmic but occasionally imported into nuclei.
Alberto Angrisani, Maria Furia
wiley +1 more source
FEBS Letters, EarlyView.Antimicrobial resistance (AMR) is of huge importance, resulting in over 1 million deaths each year. Here, we describe how a new drug, enmetazobactam, designed to help fight resistant bacterial diseases, inhibits a key enzyme (GES‐1) responsible for AMR. Our data show it is a more potent inhibitor than the related tazobactam, with high‐level computation
Michael Beer +10 more
wiley +1 more source