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Roman F. Nalewajski
Several applications of quantum mechanics and information theory to chemical reactivity problems are presented with emphasis on equivalence of variational principles for the constrained minima of the system electronic energy and its kinetic energy compon...
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Chiara Zanchi, Giovanna Longhi, Sergio Abbate, Giovanni Pellegrini, Paolo Biagioni and Matteo Tommasini
We re-examine the theory of electronic and vibrational circular dichroism spectroscopy in terms of the formalism of frequency-dependent molecular polarizabilities. We show the link between Fermi?s gold rule in circular dichroism and the trace of the comp...
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Masato Morita, Shigeyuki Yamada, Tomohiro Agou, Toshio Kubota and Tsutomu Konno
Organic luminescent materials have a wide range of practical applications, but the understanding of the relationship between molecular structure and luminescent behavior is lacking. Herein, we synthesized fluorinated bistolanes with an electron-donating ...
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Mohd Aizuddin Salihfudin
Pág. 8
Carrageenan, CAR are the natural occurring polysaccharides and have desirable biocompatibility with biological systems especially in biomedical fields. But, efforts in developing the carrageenan based nanofibers remain unexplored due to its fabrication l...
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Bella L. Grigorenko,Vladimir A. Mironov,Igor V. Polyakov,Alexander V. Nemukhin
Pág. 62 - 66
Quantum chemistry methods are applied to obtain numerical solutions of the Schr¨odinger equation for molecular systems. Calculations of transitions between electronic states of large molecules present one of the greatest challenges in this field which re...
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