Results 201 to 210 of about 45,164 (261)

Predicting room temperature phosphorescence of new organic molecules by combining physical models and data-driven methods. [PDF]

Chem Sci
Wu X, Troisi A.
europepmc   +1 more source

Excitation energy dependence of ultrafast Jahn-Teller switching in Mn(III) acetylacetonate.

Phys Chem Chem Phys
Paine B, Eng J, Barlow K, Penfold TJ, Johansson JO, Green AE, Phelps R.   +6 more
europepmc   +1 more source

The Newton-X platform for mixed quantum-classical dynamics.

Phys Chem Chem Phys
Barbatti M, Mattos RS, Demoulin B, de O Bispo M, Bondanza M, Brady M, Crespo-Otero R, de Miranda EGF, Dral PO, Granucci G, Hehn A, Hernández FJ, Iuzzolino G, Kar R, Kossoski F, Lischka H, Mennucci B, Mukherjee S, Mukhopadhyay A, Perrella F, Persico M, Pinheiro M, Pittner J, Plasser F, Rega N, Sangiogo-Gil E, Thorat T, Toldo JM, Tomaz AA, Varella MTDN, Vasquez L.   +30 more
europepmc   +1 more source

Electron-Impact Excitation Cross Sections between Excited States in He

Electron-Impact Excitation Cross Sections between Excited States in He
openaire   +1 more source

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, Joern Manz, Yonggang Yang
exaly   +3 more sources

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Crossing of Two Electronic States

Biological and Medical Physics Series, 2010
In this chapter, we discuss crossing between two or more Born–Oppenheimer states. We begin with wave packet motion which allows to introduce the classical limit for nuclear motion. The matrix elements of the nonadiabatic coupling can become very large or even divergent, whenever two electronic states come close.
Philipp Scherer, Sighart F Fischer
exaly   +2 more sources