Results 41 to 50 of about 20,004,569 (303)

Methods to Calculate Electronic Excited-state Dynamics For Molecules on Large Metal Clusters with Many States: Ensuring Fast Overlap Calculations and a Robust Choice of Phase [PDF]

, 2022
We present an efficient set of methods for propagating excited-state dynamics involving a large number of electronic states based on a configuration interaction singles (CIS) electronic state overlap scheme. Specifically, (i) following Head-Gordon et al,
Zeyu, Zhou, Junhan, Chen, Vale, Cofer-Shabica, Joseph, Subotnik, Gregory, Medders, Vishikh, Athavale, Maximilian, Menger, Hsing-Ta, Chen, Zuxin, Jin   +8 more
core   +1 more source

Watching Excited State Dynamics with Optical and X-ray Probes: The Excited State Dynamics of Aquocobalamin and Hydroxocobalamin

Journal of the American Chemical Society, 2023
Femtosecond time-resolved X-ray absorption (XANES) at the Co K-edge, X-ray emission (XES) in the Co Kβ and valence-to-core regions, and broadband UV–vis transient absorption are combined to probe the femtosecond to picosecond sequential atomic and electronic dynamics following photoexcitation of two vitamin B12 compounds, hydroxocobalamin and ...
Roseanne J. Sension, Taylor P. McClain, Ryan M. Lamb, Roberto Alonso-Mori, Frederico Alves Lima, Fernando Ardana-Lamas, Mykola Biednov, Matthieu Chollet, Taewon Chung, Aniruddha Deb, Paul A. Dewan, Leland B. Gee, Joel Huang Ze En, Yifeng Jiang, Dmitry Khakhulin, Jianhao Li, Lindsay B. Michocki, Nicholas A. Miller, Florian Otte, Yohei Uemura, Tim B. van Driel, James E. Penner-Hahn   +21 more
openaire   +3 more sources

Simulating the Excited-State Dynamics of Polaritons with Ab Initio Multiple Spawning [PDF]

, 2023
Over the last decade, there has been a growth of interest in polaritonic chemistry, where the formation of hybrid light-matter states (polaritons) can alter the course of photochemical reactions. These hybrid states are created by strong coupling between
Bhaskar, Rana, Edward G., Hohenstein, Todd J., Martínez   +2 more
core   +2 more sources

Simulation of time-resolved x-ray absorption spectroscopy of ultrafast dynamics in particle-hole-excited 4‐(2-thienyl)-2,1,3-benzothiadiazole

Structural Dynamics, 2020
To date, alternating co-polymers based on electron-rich and electron-poor units are the most attractive materials to control functionality of organic semiconductor layers in which ultrafast excited-state processes play a key role.
Khadijeh Khalili, Ludger Inhester, Caroline Arnold, Anders S. Gertsen, Jens Wenzel Andreasen, Robin Santra   +5 more
doaj   +1 more source

Excited-state energy component analysis for molecules - Why the lowest excited state is not always the HOMO-LUMO transition [PDF]

, 2023
The ability to tune excited-state energies is crucial to many areas of molecular design. In many cases this is done based on the energies of the highest occupied (HOMO) and lowest unoccupied (LUMO) molecular orbitals.
Patrick, Kimber, Felix, Plasser
core   +1 more source

A detailed theoretical investigation on intramolecular charge transfer mechanism of primary, secondary, and tertiary p-amino substituted benzaldehyde

Chemical Physics Impact
This article reports a detailed theoretical investigation on dual fluorescence properties of p-amino substituted benzaldehyde molecules by taking specifically p-N,N-dimethylaminobenzaldehyde (3° PABA), p-N-methylaminobenzaldehyde (2° PABA), and p ...
Palash Jyoti Boruah, Venkatesh N, Anuva Samanta, Amit Kumar Paul   +3 more
doaj   +1 more source

Ultrafast Excited State Dynamics in 9,9′-Bifluorenylidene

The Journal of Physical Chemistry A, 2014
9,9'-Bifluorenylidene has been proposed as an alternative and flexible electron acceptor in organic photovoltaic cells. Here we characterize its excited state properties and photokinetics, combining ultrafast fluorescence and transient IR measurements with quantum chemical calculations.
Conyard, Jamie, Heisler, Ismael A., Browne, Wesley R., Feringa, Ben L., Amirjalayer, Saeed, Buma, Wybren Jan, Woutersen, Sander, Meech, Stephen R.   +7 more
openaire   +5 more sources

Exploring the effects of mutagenesis on FusionRed using excited state QM/MM dynamics and classical force field simulations [PDF]

, 2022
Fluorescent proteins (FPs) are a powerful tool for examin- ing tissues, cells, and subcellular components in vivo and in vitro. FusionRed is a particular FP variant mutated from mKate2 that, in addition to lower cytotoxicity and aggregation rates, has ...
Ashlyn, Murphy, Mark, Hix, Alice, Walker
core   +1 more source

Quantifying Efficiency Roll‐Off Factors in Quantum‐Dot Light‐Emitting Diodes

Advanced Science
The application of quantum‐dot light‐emitting diodes (QLEDs) is hindered by efficiency roll‐off at high current densities. Factors contributing to this roll‐off include Auger recombination, electric field‐induced quenching, Joule heating, and electron ...
Xianchang Yan, Xitong Zhu, Boning Wu, Yizheng Jin, Wenming Tian, Shengye Jin   +5 more
doaj   +1 more source

Gut microbiome and aging—A dynamic interplay of microbes, metabolites, and the immune system

FEBS Letters, EarlyView.
Age‐dependent shifts in microbial communities engender shifts in microbial metabolite profiles. These in turn drive shifts in barrier surface permeability of the gut and brain and induce immune activation. When paired with preexisting age‐related chronic inflammation this increases the risk of neuroinflammation and neurodegenerative diseases.
Aaron Mehl, Eran Blacher
wiley   +1 more source