نتایج جستجو برای: quantum chemical

تعداد نتایج: 660799  

Journal: :Chemical communications 2012
Dmytro Sysoiev Tetyana Yushchenko Elke Scheer Ulrich Groth Ulrich E Steiner Thomas E Exner Thomas Huhn

Several difurylperfluorocyclobutenes showing reversible photochromism were synthesized. In comparison to their cyclopentene homologues they show enhanced quantum yields for ring opening but reduced quantum yields for ring closure. X-ray structure analysis and quantum chemical calculations provide a conclusive explanation for such a behaviour.

2014
Andrea Victora Heiko M. Möller Thomas E. Exner

NMR chemical shift predictions based on empirical methods are nowadays indispensable tools during resonance assignment and 3D structure calculation of proteins. However, owing to the very limited statistical data basis, such methods are still in their infancy in the field of nucleic acids, especially when non-canonical structures and nucleic acid complexes are considered. Here, we present an ab...

Journal: :International Journal of Quantum Chemistry 2017

Journal: :The Journal of the Society of Chemical Industry, Japan 1968

Journal: :Acta Crystallographica Section A Foundations of Crystallography 1996

Journal: :International Journal of Quantum Chemistry 2020

Journal: :International Journal of Quantum Chemistry 2021

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