TY  - CONF
AU  - Zlatar, Matija
AU  - Gruden, Maja
PY  - 2017
UR  - https://cer.ihtm.bg.ac.rs/handle/123456789/5927
AB  - Electronic structure of transition metal complexes are commonly rationalized within the Ligand Field Theory (LFT). In LFT the Hamiltonian is parameterized in terms of one-electron (LF) parameters and two-electron repulsion integrals (Racaha's parameters) within the manifold of d-electrons. These parameters are determined from a fit to some experimental spectrum. The main drawback of LFT is its empirical nature, thus being limited to a description of the data, and predictions are often restricted to a chemical intuition. To overcome this, hybrid methodology, which combines a multideterminant DFT-based method with LFT, so called LF-DFT, has been developed. At the same time, LF-DFT successfully tackles many shortcomings of standard DFT, including orbital degeneracy and excited states. It works by evaluating DFT energies of all the Slater determinants arising from a dn configuration of the transition-metal ion in the environment of coordinating ligands using Kohn−Sham orbitals. This set of energies is then analyzed within a LF model to obtain variationally the energy and wave function of the ground and excited states. In doing so, both dynamical correlation (via exchange-correlation energy) and non-dynamical correlation (via LF CI) are considered. The quality of the LF-DFT for the calculations of d-d transitions is comparable to the high-level ab initio calculations, and in some cases, e.g. [CrF6]3-, [MnF6]2-, [Mn(H2O)6]2+, [Fe(H2O)6]3+ even outshines them. One of the main strengths of LF-DFT is accurate prediction of magnitude and sign of the Zero-Field Splitting (ZFS) parameters, as well as the orientation of the principal magnetic axes. In addition, we can pin-point the excitations that control the sign and magnitude of the ZFS parameters.Therefore, with a help from DFT based LF theory we can, hopefully, find a way to control the magnetic properties of transition metal complexes.
PB  - Univ. Nova de Lisboa
PB  - COST Action CM1305
C3  - Book of abstracts  - ECOSTBio: Sixth scientific workshop, March 30-31, 2017, Lisboa, Portugal
T1  - A Glimpse into the Ligand Field Theory from Density Functional Perspective
SP  - ST16
UR  - https://hdl.handle.net/21.15107/rcub_cer_5927
ER  - 

@conference{
author = "Zlatar, Matija and Gruden, Maja",
year = "2017",
abstract = "Electronic structure of transition metal complexes are commonly rationalized within the Ligand Field Theory (LFT). In LFT the Hamiltonian is parameterized in terms of one-electron (LF) parameters and two-electron repulsion integrals (Racaha's parameters) within the manifold of d-electrons. These parameters are determined from a fit to some experimental spectrum. The main drawback of LFT is its empirical nature, thus being limited to a description of the data, and predictions are often restricted to a chemical intuition. To overcome this, hybrid methodology, which combines a multideterminant DFT-based method with LFT, so called LF-DFT, has been developed. At the same time, LF-DFT successfully tackles many shortcomings of standard DFT, including orbital degeneracy and excited states. It works by evaluating DFT energies of all the Slater determinants arising from a dn configuration of the transition-metal ion in the environment of coordinating ligands using Kohn−Sham orbitals. This set of energies is then analyzed within a LF model to obtain variationally the energy and wave function of the ground and excited states. In doing so, both dynamical correlation (via exchange-correlation energy) and non-dynamical correlation (via LF CI) are considered. The quality of the LF-DFT for the calculations of d-d transitions is comparable to the high-level ab initio calculations, and in some cases, e.g. [CrF6]3-, [MnF6]2-, [Mn(H2O)6]2+, [Fe(H2O)6]3+ even outshines them. One of the main strengths of LF-DFT is accurate prediction of magnitude and sign of the Zero-Field Splitting (ZFS) parameters, as well as the orientation of the principal magnetic axes. In addition, we can pin-point the excitations that control the sign and magnitude of the ZFS parameters.Therefore, with a help from DFT based LF theory we can, hopefully, find a way to control the magnetic properties of transition metal complexes.",
publisher = "Univ. Nova de Lisboa, COST Action CM1305",
journal = "Book of abstracts  - ECOSTBio: Sixth scientific workshop, March 30-31, 2017, Lisboa, Portugal",
title = "A Glimpse into the Ligand Field Theory from Density Functional Perspective",
pages = "ST16",
url = "https://hdl.handle.net/21.15107/rcub_cer_5927"
}

Zlatar, M.,& Gruden, M.. (2017). A Glimpse into the Ligand Field Theory from Density Functional Perspective. in Book of abstracts  - ECOSTBio: Sixth scientific workshop, March 30-31, 2017, Lisboa, Portugal
Univ. Nova de Lisboa., ST16.
https://hdl.handle.net/21.15107/rcub_cer_5927

Zlatar M, Gruden M. A Glimpse into the Ligand Field Theory from Density Functional Perspective. in Book of abstracts  - ECOSTBio: Sixth scientific workshop, March 30-31, 2017, Lisboa, Portugal. 2017;:ST16.
https://hdl.handle.net/21.15107/rcub_cer_5927 .

Zlatar, Matija, Gruden, Maja, "A Glimpse into the Ligand Field Theory from Density Functional Perspective" in Book of abstracts  - ECOSTBio: Sixth scientific workshop, March 30-31, 2017, Lisboa, Portugal (2017):ST16,
https://hdl.handle.net/21.15107/rcub_cer_5927 .

TY  - CONF
AU  - Zlatar, Matija
AU  - Gruden, Maja
PY  - 2017
UR  - https://cer.ihtm.bg.ac.rs/handle/123456789/5929
AB  - In this work, computational study of the magnetic anisotropy in series of transition metal complexes when changing the metal ion or the ligands in a controlled way will be presented. In order to achieve this goal, first, it was necessary to correctly determine the spin-ground state of transition metal ions, not straightforward task. We performed detailed density functional based calculations probing the spin-state of these systems using variety of density functional approximations (DFAs). OPBE, SSB-D and S12g emerged to be one of the best DFAs for this task. In a second step, LF-DFT  is applied for the calculations of ZFS parameters.
PB  - World Association of Theoretical and Computational Chemists
C3  - Book of abstracts - 11th Triennial Congress of the World Association of Theoretical and Computational Chemists (WATOC), 27.08-01.09.2017, Munich, Germany
T1  - Rational design of single molecule magnets
SP  - 903
EP  - 903
UR  - https://hdl.handle.net/21.15107/rcub_cer_5929
ER  - 

@conference{
author = "Zlatar, Matija and Gruden, Maja",
year = "2017",
abstract = "In this work, computational study of the magnetic anisotropy in series of transition metal complexes when changing the metal ion or the ligands in a controlled way will be presented. In order to achieve this goal, first, it was necessary to correctly determine the spin-ground state of transition metal ions, not straightforward task. We performed detailed density functional based calculations probing the spin-state of these systems using variety of density functional approximations (DFAs). OPBE, SSB-D and S12g emerged to be one of the best DFAs for this task. In a second step, LF-DFT  is applied for the calculations of ZFS parameters.",
publisher = "World Association of Theoretical and Computational Chemists",
journal = "Book of abstracts - 11th Triennial Congress of the World Association of Theoretical and Computational Chemists (WATOC), 27.08-01.09.2017, Munich, Germany",
title = "Rational design of single molecule magnets",
pages = "903-903",
url = "https://hdl.handle.net/21.15107/rcub_cer_5929"
}

Zlatar, M.,& Gruden, M.. (2017). Rational design of single molecule magnets. in Book of abstracts - 11th Triennial Congress of the World Association of Theoretical and Computational Chemists (WATOC), 27.08-01.09.2017, Munich, Germany
World Association of Theoretical and Computational Chemists., 903-903.
https://hdl.handle.net/21.15107/rcub_cer_5929

Zlatar M, Gruden M. Rational design of single molecule magnets. in Book of abstracts - 11th Triennial Congress of the World Association of Theoretical and Computational Chemists (WATOC), 27.08-01.09.2017, Munich, Germany. 2017;:903-903.
https://hdl.handle.net/21.15107/rcub_cer_5929 .

Zlatar, Matija, Gruden, Maja, "Rational design of single molecule magnets" in Book of abstracts - 11th Triennial Congress of the World Association of Theoretical and Computational Chemists (WATOC), 27.08-01.09.2017, Munich, Germany (2017):903-903,
https://hdl.handle.net/21.15107/rcub_cer_5929 .

TY  - CONF
AU  - Anđelković, Ljubica
AU  - Zlatar, Matija
AU  - Swart, Marcel
AU  - Gruden, Maja
PY  - 2016
UR  - https://cer.ihtm.bg.ac.rs/handle/123456789/5926
AB  - Since 3d transition metal ion complexes in different spin states usually display quite different structural, spectral and magnetic properties, and also reactivity, it is important to correctly determine the spin ground state of the system. Mn(II) in MnPc has five d-electrons that can be distributed in a square-planar environment in three different ways: with a maximum number of unpaired electrons – the high spin state, with maximally paired electrons – the low spin state, or intermediate spin. The intermediate spin is the ground state, however, different ground 
electronic states within this spin multiplicity are still a subject of debate in the literature. In order to clarify these issues we performed Density Functional Theory (DFT) calculations with various Density Functional Approximations (DFAs) reliable for the spin state energetics. Moreover, lowest-lying states, 4Eg, is the subject to the Jahn-Teller (JT) distortion.
PB  - COST Action CM1305
PB  - Krakow, Poland : Faculty of Chemistry, Jagiellonian University
C3  - Book of Abstracts - ECOSTBio: Fifth Scientific Workshop,  September 8-9, 2016, Krakow, Poland
T1  - Computational study of the spin-state energetics in manganese phthalocyanine
SP  - 34
EP  - 34
UR  - https://hdl.handle.net/21.15107/rcub_cer_5926
ER  - 

@conference{
author = "Anđelković, Ljubica and Zlatar, Matija and Swart, Marcel and Gruden, Maja",
year = "2016",
abstract = "Since 3d transition metal ion complexes in different spin states usually display quite different structural, spectral and magnetic properties, and also reactivity, it is important to correctly determine the spin ground state of the system. Mn(II) in MnPc has five d-electrons that can be distributed in a square-planar environment in three different ways: with a maximum number of unpaired electrons – the high spin state, with maximally paired electrons – the low spin state, or intermediate spin. The intermediate spin is the ground state, however, different ground 
electronic states within this spin multiplicity are still a subject of debate in the literature. In order to clarify these issues we performed Density Functional Theory (DFT) calculations with various Density Functional Approximations (DFAs) reliable for the spin state energetics. Moreover, lowest-lying states, 4Eg, is the subject to the Jahn-Teller (JT) distortion.",
publisher = "COST Action CM1305, Krakow, Poland : Faculty of Chemistry, Jagiellonian University",
journal = "Book of Abstracts - ECOSTBio: Fifth Scientific Workshop,  September 8-9, 2016, Krakow, Poland",
title = "Computational study of the spin-state energetics in manganese phthalocyanine",
pages = "34-34",
url = "https://hdl.handle.net/21.15107/rcub_cer_5926"
}

Anđelković, L., Zlatar, M., Swart, M.,& Gruden, M.. (2016). Computational study of the spin-state energetics in manganese phthalocyanine. in Book of Abstracts - ECOSTBio: Fifth Scientific Workshop,  September 8-9, 2016, Krakow, Poland
COST Action CM1305., 34-34.
https://hdl.handle.net/21.15107/rcub_cer_5926

Anđelković L, Zlatar M, Swart M, Gruden M. Computational study of the spin-state energetics in manganese phthalocyanine. in Book of Abstracts - ECOSTBio: Fifth Scientific Workshop,  September 8-9, 2016, Krakow, Poland. 2016;:34-34.
https://hdl.handle.net/21.15107/rcub_cer_5926 .

Anđelković, Ljubica, Zlatar, Matija, Swart, Marcel, Gruden, Maja, "Computational study of the spin-state energetics in manganese phthalocyanine" in Book of Abstracts - ECOSTBio: Fifth Scientific Workshop,  September 8-9, 2016, Krakow, Poland (2016):34-34,
https://hdl.handle.net/21.15107/rcub_cer_5926 .