TDDFT for nanostructures and biomolecules Год выпуска: 2011Автор: Alberto CastroИздательство: LAP Lambert Academic PublishingСтраниц: 264ISBN: 9783846554029Описание We present a study of first principles computational techniques for the description of chemical systems in the nanometer scale: clusters, nanostructures and biomolecules. The scope of our methodology comprises linear and non-linear interactions of electromagnetic fields with nanostructures, the latter being described through the point-nuclei approximation, whereas the electromagnetic fields are described classically. We have focused on both small to medium sized inorganic clusters and on small organic and biological systems. We have considered both their linear photoresponse (e.g. optical absorption) and their non-linear interaction with intense femtosecond lasers. Also, the underlying nuclear structure is not inert: the coupling of the excited electronic states with the vibronic degrees of freedom is also studied -- which may lead to processes such as photodissociation, photoisomerization, etc. In these latter cases, we have investigated non-adiabatic molecular dynamics ...
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Елена (Артемовск) Защита диплома прошла удачно, оценка "хорошо". К расчетам и выводам претензий не было, на все поставленные вопросы ответила прекрасно, но я имела глупость приложить приложение к диплому, совсем не учитывая того, что в ИП баланса нет, пришлось "выкручиваться", это единственный мой минус. Ирина, огромное Вам спасибо! Желаю Вам удачи, успеха в Вашей работе.
