TY  - CONF
AU  - Zlatar, Matija
PY  - 2023
UR  - https://www.jh-inst.cas.cz/multichem/
UR  - https://cer.ihtm.bg.ac.rs/handle/123456789/6073
AB  - The electronically excited states of transition metal complexes are classified into inter-configurational and intra-configurational metal-centered, ligand-centered, and charge transfer 
states. Different (de)localization of electron density in different types of excitations results in different geometry distortions. We use quantum mechanical calculations within the time-dependent density functional theory (TD-DFT) framework to describe and characterize the excited states of transition-metal complexes. From the shape of potential energy curves, we elucidate their fate.
Examples of our work on Pt(PF_3)_4, Cr(CO)_6, Fe(CO)_5, and Cr(bpy)_3^3+ will illustrate the differences between the fate of different types of excited states. The main aim of our work is to get chemical insight and control of metal-ligand bonding.
PB  - Prague, Czech Republic : J. Heyrovský Institute of Physical Chemistry CAS
C3  - Book of abstracts - The Second Conference "Multiscale Irradiation and Chemistry  Driven Processes and Related Technologies," MultIChem 2023, April 26-28, 2023, Vila Lanna, Prague, Czech Republic
T1  - Understanding the fate of electronically excited states by quantum  chemical calculations
SP  - 73
EP  - 73
UR  - https://hdl.handle.net/21.15107/rcub_cer_6073
ER  - 

@conference{
author = "Zlatar, Matija",
year = "2023",
abstract = "The electronically excited states of transition metal complexes are classified into inter-configurational and intra-configurational metal-centered, ligand-centered, and charge transfer 
states. Different (de)localization of electron density in different types of excitations results in different geometry distortions. We use quantum mechanical calculations within the time-dependent density functional theory (TD-DFT) framework to describe and characterize the excited states of transition-metal complexes. From the shape of potential energy curves, we elucidate their fate.
Examples of our work on Pt(PF_3)_4, Cr(CO)_6, Fe(CO)_5, and Cr(bpy)_3^3+ will illustrate the differences between the fate of different types of excited states. The main aim of our work is to get chemical insight and control of metal-ligand bonding.",
publisher = "Prague, Czech Republic : J. Heyrovský Institute of Physical Chemistry CAS",
journal = "Book of abstracts - The Second Conference "Multiscale Irradiation and Chemistry  Driven Processes and Related Technologies," MultIChem 2023, April 26-28, 2023, Vila Lanna, Prague, Czech Republic",
title = "Understanding the fate of electronically excited states by quantum  chemical calculations",
pages = "73-73",
url = "https://hdl.handle.net/21.15107/rcub_cer_6073"
}

Zlatar, M.. (2023). Understanding the fate of electronically excited states by quantum  chemical calculations. in Book of abstracts - The Second Conference "Multiscale Irradiation and Chemistry  Driven Processes and Related Technologies," MultIChem 2023, April 26-28, 2023, Vila Lanna, Prague, Czech Republic
Prague, Czech Republic : J. Heyrovský Institute of Physical Chemistry CAS., 73-73.
https://hdl.handle.net/21.15107/rcub_cer_6073

Zlatar M. Understanding the fate of electronically excited states by quantum  chemical calculations. in Book of abstracts - The Second Conference "Multiscale Irradiation and Chemistry  Driven Processes and Related Technologies," MultIChem 2023, April 26-28, 2023, Vila Lanna, Prague, Czech Republic. 2023;:73-73.
https://hdl.handle.net/21.15107/rcub_cer_6073 .

Zlatar, Matija, "Understanding the fate of electronically excited states by quantum  chemical calculations" in Book of abstracts - The Second Conference "Multiscale Irradiation and Chemistry  Driven Processes and Related Technologies," MultIChem 2023, April 26-28, 2023, Vila Lanna, Prague, Czech Republic (2023):73-73,
https://hdl.handle.net/21.15107/rcub_cer_6073 .

TY  - 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 .

TY  - CONF
AU  - Zlatar, Matija
PY  - 2022
UR  - https://cer.ihtm.bg.ac.rs/handle/123456789/5668
AB  - In this talk, our efforts in understanding and controlling metal-ligand bonding will be presented, mainly based on the density functional calculations. The influence of the excited states on the electronic ground state and the impact of the ground electronic state on the fate of excited states will be emphasized.
PB  - TMMagCat project
T1  - Modeling metal-ligand bonds – from ground to excited states
UR  - https://hdl.handle.net/21.15107/rcub_cer_5078
ER  - 

@conference{
author = "Zlatar, Matija",
year = "2022",
abstract = "In this talk, our efforts in understanding and controlling metal-ligand bonding will be presented, mainly based on the density functional calculations. The influence of the excited states on the electronic ground state and the impact of the ground electronic state on the fate of excited states will be emphasized.",
publisher = "TMMagCat project",
title = "Modeling metal-ligand bonds – from ground to excited states",
url = "https://hdl.handle.net/21.15107/rcub_cer_5078"
}

Zlatar, M.. (2022). Modeling metal-ligand bonds – from ground to excited states. 
TMMagCat project..
https://hdl.handle.net/21.15107/rcub_cer_5078

Zlatar M. Modeling metal-ligand bonds – from ground to excited states. 2022;.
https://hdl.handle.net/21.15107/rcub_cer_5078 .

Zlatar, Matija, "Modeling metal-ligand bonds – from ground to excited states" (2022),
https://hdl.handle.net/21.15107/rcub_cer_5078 .

TY  - CONF
AU  - Zlatar, Matija
PY  - 2022
UR  - https://cer.ihtm.bg.ac.rs/handle/123456789/5078
AB  - In this talk, our efforts in understanding and controlling metal-ligand bonding will be presented, mainly 
based on the density functional calculations. The influence of the excited states on the electronic ground state and the impact of the ground electronic state on the fate of excited states will be emphasized.
PB  - Frankfurt, Germany : MBN Research Center gGmbH
C3  - Book of abstracts - 1st International Conference "Multiscale Irradiation and Chemistry Driven Processes and Related Technologies" (MultIChem 2022), Boppard am Rhein, Germany, 16-18 May, 2022
T1  - Modeling metal-ligand bonds – from ground to excited states
SP  - 44
UR  - https://hdl.handle.net/21.15107/rcub_cer_5078
ER  - 

@conference{
author = "Zlatar, Matija",
year = "2022",
abstract = "In this talk, our efforts in understanding and controlling metal-ligand bonding will be presented, mainly 
based on the density functional calculations. The influence of the excited states on the electronic ground state and the impact of the ground electronic state on the fate of excited states will be emphasized.",
publisher = "Frankfurt, Germany : MBN Research Center gGmbH",
journal = "Book of abstracts - 1st International Conference "Multiscale Irradiation and Chemistry Driven Processes and Related Technologies" (MultIChem 2022), Boppard am Rhein, Germany, 16-18 May, 2022",
title = "Modeling metal-ligand bonds – from ground to excited states",
pages = "44",
url = "https://hdl.handle.net/21.15107/rcub_cer_5078"
}

Zlatar, M.. (2022). Modeling metal-ligand bonds – from ground to excited states. in Book of abstracts - 1st International Conference "Multiscale Irradiation and Chemistry Driven Processes and Related Technologies" (MultIChem 2022), Boppard am Rhein, Germany, 16-18 May, 2022
Frankfurt, Germany : MBN Research Center gGmbH., 44.
https://hdl.handle.net/21.15107/rcub_cer_5078

Zlatar M. Modeling metal-ligand bonds – from ground to excited states. in Book of abstracts - 1st International Conference "Multiscale Irradiation and Chemistry Driven Processes and Related Technologies" (MultIChem 2022), Boppard am Rhein, Germany, 16-18 May, 2022. 2022;:44.
https://hdl.handle.net/21.15107/rcub_cer_5078 .

Zlatar, Matija, "Modeling metal-ligand bonds – from ground to excited states" in Book of abstracts - 1st International Conference "Multiscale Irradiation and Chemistry Driven Processes and Related Technologies" (MultIChem 2022), Boppard am Rhein, Germany, 16-18 May, 2022 (2022):44,
https://hdl.handle.net/21.15107/rcub_cer_5078 .