Quantum chemical insight into excited states of organometallic molecules
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Prikaz svih podataka o dokumentuApstrakt
In this talk, we will illustrate how different quantum chemical flavors are used in practice to deal with the excited states of organometallic and coordination compounds. We will show examples of the use of the time-dependent density functional theory (TD-DFT), ligand field DFT (LFDFT), the complete active space self-consistent field (CASSCF), and N-electron valence state perturbation theory (NEVPT2). We will address the benefits and shortcomings of these methods.
Ključne reči:
quantum chemistry / excited states / TDDFT / LFDFT / CASSCF / coordination chemistry / organometallic comopundsIzvor:
Book of abstracts - 11th International Symposium "Atomic Cluster Collisions" (ISACC 2023) and Workshop of the COST Action CA20129 “MultIChem”, July 20-22, 2023, Hveragerði, Iceland., 2023, 45-45Izdavač:
- MBN Research Center gGmbH
Finansiranje / projekti:
- TMMagCat - Tailoring Molecular Magnets and Catalysts Based on Transition Metal Complexes (RS-ScienceFundRS-Ideje-7750288)
- Ministarstvo nauke, tehnološkog razvoja i inovacija Republike Srbije, institucionalno finansiranje - 200026 (Univerzitet u Beogradu, Institut za hemiju, tehnologiju i metalurgiju - IHTM) (RS-MESTD-inst-2020-200026)
- COST Action CA20129 MultIChem (Multiscale Irradiation and Chemistry Driven Processes and Related Technologies)
Institucija/grupa
IHTMTY - CONF AU - Zlatar, Matija PY - 2023 UR - https://cer.ihtm.bg.ac.rs/handle/123456789/6434 AB - In this talk, we will illustrate how different quantum chemical flavors are used in practice to deal with the excited states of organometallic and coordination compounds. We will show examples of the use of the time-dependent density functional theory (TD-DFT), ligand field DFT (LFDFT), the complete active space self-consistent field (CASSCF), and N-electron valence state perturbation theory (NEVPT2). We will address the benefits and shortcomings of these methods. PB - MBN Research Center gGmbH C3 - Book of abstracts - 11th International Symposium "Atomic Cluster Collisions" (ISACC 2023) and Workshop of the COST Action CA20129 “MultIChem”, July 20-22, 2023, Hveragerði, Iceland. T1 - Quantum chemical insight into excited states of organometallic molecules SP - 45 EP - 45 UR - https://hdl.handle.net/21.15107/rcub_cer_6434 ER -
@conference{ author = "Zlatar, Matija", year = "2023", abstract = "In this talk, we will illustrate how different quantum chemical flavors are used in practice to deal with the excited states of organometallic and coordination compounds. We will show examples of the use of the time-dependent density functional theory (TD-DFT), ligand field DFT (LFDFT), the complete active space self-consistent field (CASSCF), and N-electron valence state perturbation theory (NEVPT2). We will address the benefits and shortcomings of these methods.", publisher = "MBN Research Center gGmbH", journal = "Book of abstracts - 11th International Symposium "Atomic Cluster Collisions" (ISACC 2023) and Workshop of the COST Action CA20129 “MultIChem”, July 20-22, 2023, Hveragerði, Iceland.", title = "Quantum chemical insight into excited states of organometallic molecules", pages = "45-45", url = "https://hdl.handle.net/21.15107/rcub_cer_6434" }
Zlatar, M.. (2023). Quantum chemical insight into excited states of organometallic molecules. in Book of abstracts - 11th International Symposium "Atomic Cluster Collisions" (ISACC 2023) and Workshop of the COST Action CA20129 “MultIChem”, July 20-22, 2023, Hveragerði, Iceland. MBN Research Center gGmbH., 45-45. https://hdl.handle.net/21.15107/rcub_cer_6434
Zlatar M. Quantum chemical insight into excited states of organometallic molecules. in Book of abstracts - 11th International Symposium "Atomic Cluster Collisions" (ISACC 2023) and Workshop of the COST Action CA20129 “MultIChem”, July 20-22, 2023, Hveragerði, Iceland.. 2023;:45-45. https://hdl.handle.net/21.15107/rcub_cer_6434 .
Zlatar, Matija, "Quantum chemical insight into excited states of organometallic molecules" in Book of abstracts - 11th International Symposium "Atomic Cluster Collisions" (ISACC 2023) and Workshop of the COST Action CA20129 “MultIChem”, July 20-22, 2023, Hveragerði, Iceland. (2023):45-45, https://hdl.handle.net/21.15107/rcub_cer_6434 .