Tuning charge transfer states in the G-octet-metal ion complexes for the potential nanotechnological applications
Конференцијски прилог (Објављена верзија)
Метаподаци
Приказ свих података о документуАпстракт
Here we study G-octet-metal ion complexes (M-G8) which act as models for the G-quadruplex supramolecular arrangement within DNA. We used DFT based molecular dynamics (BLYP-D3/DZVP+PW+GTH) for the configuration sampling purposes and calculated electronic excitations to initially populated (Franck-Condon) states. We use descriptors based on one-electron transition density matrix to seize charge transfer content of the selected excited states. We use TDDFT formalism (CAM-B3LYP/6-31G(d)) to calculate one-electron transition density matrices and absorption spectrum.
Кључне речи:
G-octet-metal ion complexes / DNA / supramolecular chemistry / DFT based molecular dynamics / TDDFT / charge transferИзвор:
Program and the Book of Abstracts - Eighteenth Young Researchers Conference – Materials Science and Engineering, December 4-6, 2019, Belgrade, Serbia, 2019, 25-25Издавач:
- Institute of Technical Sciences of SASA
Институција/група
IHTMTY - CONF AU - Milovanović, Branislav AU - Stanković, Ivana M. AU - Petković, Milena AU - Etinski, Mihajlo PY - 2019 UR - https://cer.ihtm.bg.ac.rs/handle/123456789/6263 AB - Here we study G-octet-metal ion complexes (M-G8) which act as models for the G-quadruplex supramolecular arrangement within DNA. We used DFT based molecular dynamics (BLYP-D3/DZVP+PW+GTH) for the configuration sampling purposes and calculated electronic excitations to initially populated (Franck-Condon) states. We use descriptors based on one-electron transition density matrix to seize charge transfer content of the selected excited states. We use TDDFT formalism (CAM-B3LYP/6-31G(d)) to calculate one-electron transition density matrices and absorption spectrum. PB - Institute of Technical Sciences of SASA C3 - Program and the Book of Abstracts - Eighteenth Young Researchers Conference – Materials Science and Engineering, December 4-6, 2019, Belgrade, Serbia T1 - Tuning charge transfer states in the G-octet-metal ion complexes for the potential nanotechnological applications SP - 25 EP - 25 UR - https://hdl.handle.net/21.15107/rcub_cer_6263 ER -
@conference{ author = "Milovanović, Branislav and Stanković, Ivana M. and Petković, Milena and Etinski, Mihajlo", year = "2019", abstract = "Here we study G-octet-metal ion complexes (M-G8) which act as models for the G-quadruplex supramolecular arrangement within DNA. We used DFT based molecular dynamics (BLYP-D3/DZVP+PW+GTH) for the configuration sampling purposes and calculated electronic excitations to initially populated (Franck-Condon) states. We use descriptors based on one-electron transition density matrix to seize charge transfer content of the selected excited states. We use TDDFT formalism (CAM-B3LYP/6-31G(d)) to calculate one-electron transition density matrices and absorption spectrum.", publisher = "Institute of Technical Sciences of SASA", journal = "Program and the Book of Abstracts - Eighteenth Young Researchers Conference – Materials Science and Engineering, December 4-6, 2019, Belgrade, Serbia", title = "Tuning charge transfer states in the G-octet-metal ion complexes for the potential nanotechnological applications", pages = "25-25", url = "https://hdl.handle.net/21.15107/rcub_cer_6263" }
Milovanović, B., Stanković, I. M., Petković, M.,& Etinski, M.. (2019). Tuning charge transfer states in the G-octet-metal ion complexes for the potential nanotechnological applications. in Program and the Book of Abstracts - Eighteenth Young Researchers Conference – Materials Science and Engineering, December 4-6, 2019, Belgrade, Serbia Institute of Technical Sciences of SASA., 25-25. https://hdl.handle.net/21.15107/rcub_cer_6263
Milovanović B, Stanković IM, Petković M, Etinski M. Tuning charge transfer states in the G-octet-metal ion complexes for the potential nanotechnological applications. in Program and the Book of Abstracts - Eighteenth Young Researchers Conference – Materials Science and Engineering, December 4-6, 2019, Belgrade, Serbia. 2019;:25-25. https://hdl.handle.net/21.15107/rcub_cer_6263 .
Milovanović, Branislav, Stanković, Ivana M., Petković, Milena, Etinski, Mihajlo, "Tuning charge transfer states in the G-octet-metal ion complexes for the potential nanotechnological applications" in Program and the Book of Abstracts - Eighteenth Young Researchers Conference – Materials Science and Engineering, December 4-6, 2019, Belgrade, Serbia (2019):25-25, https://hdl.handle.net/21.15107/rcub_cer_6263 .