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A Theoretical Study on Laser Cooling Feasibility of Group IVA Hydrides XH (X = Si, Ge, Sn, and Pb): The Role of Electronic State Crossing [PDF]
Frontiers in Chemistry, 2020 The feasibility of direct laser cooling of SiH, GeH, SnH, and PbH is investigated and assessed based upon first principles. The internally contracted multi-reference configuration interaction method with the Davidson correction is applied.
Donghui Li +7 more
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Communication: Electronic flux induced by crossing the transition state [PDF]
Journal of Chemical Physics, 2018 We present a new effect of chemical reactions, e.g., isomerizations, that occurs when the reactants pass along the transition state, on the way to products. It is based on the well-known fact that at the transition state, the electronic structure of one isomer changes to the other.
Dongming Jia +2 more
exaly +3 more sources
Computational Study of the Photophysical Properties and Electronic Structure of Gold (III) Complexes with Different Groups [PDF]
ChemistryOpenA series of novel delayed phosphorescent gold(III) complexes, Au(EDG)(EAG) (where EDG = electron‐donating group and EAG = electron‐accepting group), have been reported, exhibiting stable and high‐performance luminescence. The thermally stimulated delayed
Caijie Bu +4 more
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Frontiers in Chemistry, 2021 By means of highly accurate ab initio calculations, we identify two excellent ultracold molecular candidates from group VA hydrides. We find that NH and PH are suitable for the production of ultracold molecules, and the feasibility and advantage of two ...
Donghui Li +3 more
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Elucidating complex triplet-state dynamics in the model system isopropylthioxanthone
iScience, 2022 Summary: We introduce techniques for probing the dynamics of triplet states. We employ these tools, along with conventional techniques, to develop a detailed understanding of a complex chemical system: a negative-tone, radical photoresist for multiphoton
Nikolaos Liaros +11 more
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THE FULL MAPPING OF LOW-LYING EXCITED STATE RELAXATION DYNAMIC PATHWAYS FOR ACETOPHENONE
Studia Universitatis Babes-Bolyai Chemia, 2021 Several relaxation pathways of the low-lying electronic excited state dynamics for acetophenone including also the singlet-triplet intersystem crossings were studied.
Attila BENDE
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The Innovation, 2023 The modulation of topological electronic state by an external magnetic field is highly desired for condensed-matter physics. Schemes to achieve this have been proposed theoretically, but few can be realized experimentally.
Jianlei Shen +17 more
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Integral cross sections for electron impact excitation of vibrational and electronic states in phenol [PDF]
The Journal of Chemical Physics, 2015 We report on measurements of integral cross sections (ICSs) for electron impact excitation of a series of composite vibrational modes and electronic-states in phenol, where the energy range of those experiments was 15–250 eV. There are currently no other results against which we can directly compare those measured data.
R. F. C. Neves +6 more
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Investigation of the spin-forbidden process in thymine [PDF]
Hemijska Industrija, 2012 The intersystem crossing rate from the lowest singlet to the lowest triplet state of thymine was studied by means of the ab initio methods. The rate was calculated employing the time-dependent approach based on the correlation function.
Etinski Mihajlo R.
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Integral elastic, electronic-state, ionization, and total cross sections for electron scattering with furfural [PDF]
The Journal of Chemical Physics, 2016 We report absolute experimental integral cross sections (ICSs) for electron impact excitation of bands of electronic-states in furfural, for incident electron energies in the range 20–250 eV. Wherever possible, those results are compared to corresponding excitation cross sections in the structurally similar species furan, as previously reported by da ...
D. B. Jones +7 more
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