TY  - JOUR
AU  - Perić, Marko
AU  - Garcia-Fuente, Amador
AU  - Zlatar, Matija
AU  - Daul, Claude
AU  - Stepanović, Stepan
AU  - Garcia-Fernandez, Pablo
AU  - Gruden-Pavlović, Maja
PY  - 2015
UR  - https://cer.ihtm.bg.ac.rs/handle/123456789/1730
AB  - In this work we have analyzed in detail the magnetic anisotropy in a series of hydrotris(pyrazolyl)borate (Tp(-)) metal complexes, namely [VTpCl](+), [CrTpCl](+), [MnTpCl](+), [FeTpCl], [CoTpCl], and [NiTpCl], and their substituted methyl and tert-butyl analogues with the goal of observing the effect of the ligand field on the magnetic properties. In the [VTpCl](+), [CrTpCl](+), [CoTpCl], and [NiTpCl] complexes, the magnetic anisotropy arises as a consequence of out-of-state spin-orbit coupling, and covalent changes induced by the substitution of hydrogen atoms on the pyrazolyl rings does not lead to drastic changes in the magnetic anisotropy. On the other hand, much larger magnetic anisotropies were predicted in complexes displaying a degenerate ground state, namely [MnTpCl](+) and [FeTpCl], due to in-state spin-orbit coupling. The anisotropy in these systems was shown to be very sensitive to perturbations, for example, chemical substitution and distortions due to the Jahn-Teller effect. We found that by substituting the hydrogen atoms in [MnTpCl](+) and [FeTpCl] by methyl and tert-butyl groups, certain covalent contributions to the magnetic anisotropy energy (MAE) could be controlled, thereby achieving higher values. Moreover, we showed that the selection of ion has important consequences for the symmetry of the ground spin-orbit term, opening the possibility of achieving zero magnetic tunneling even in non-Kramers ions. We have also shown that substitution may also contribute to a quenching of the Jahn-Teller effect, which could significantly reduce the magnetic anisotropy of the complexes studied.
PB  - Wiley-V C H Verlag Gmbh, Weinheim
T2  - Chemistry-A European Journal
T1  - Magnetic Anisotropy in "Scorpionate" First-Row Transition-Metal Complexes: A Theoretical Investigation
VL  - 21
IS  - 9
SP  - 3716
EP  - 3726
DO  - 10.1002/chem.201405480
ER  - 

@article{
author = "Perić, Marko and Garcia-Fuente, Amador and Zlatar, Matija and Daul, Claude and Stepanović, Stepan and Garcia-Fernandez, Pablo and Gruden-Pavlović, Maja",
year = "2015",
abstract = "In this work we have analyzed in detail the magnetic anisotropy in a series of hydrotris(pyrazolyl)borate (Tp(-)) metal complexes, namely [VTpCl](+), [CrTpCl](+), [MnTpCl](+), [FeTpCl], [CoTpCl], and [NiTpCl], and their substituted methyl and tert-butyl analogues with the goal of observing the effect of the ligand field on the magnetic properties. In the [VTpCl](+), [CrTpCl](+), [CoTpCl], and [NiTpCl] complexes, the magnetic anisotropy arises as a consequence of out-of-state spin-orbit coupling, and covalent changes induced by the substitution of hydrogen atoms on the pyrazolyl rings does not lead to drastic changes in the magnetic anisotropy. On the other hand, much larger magnetic anisotropies were predicted in complexes displaying a degenerate ground state, namely [MnTpCl](+) and [FeTpCl], due to in-state spin-orbit coupling. The anisotropy in these systems was shown to be very sensitive to perturbations, for example, chemical substitution and distortions due to the Jahn-Teller effect. We found that by substituting the hydrogen atoms in [MnTpCl](+) and [FeTpCl] by methyl and tert-butyl groups, certain covalent contributions to the magnetic anisotropy energy (MAE) could be controlled, thereby achieving higher values. Moreover, we showed that the selection of ion has important consequences for the symmetry of the ground spin-orbit term, opening the possibility of achieving zero magnetic tunneling even in non-Kramers ions. We have also shown that substitution may also contribute to a quenching of the Jahn-Teller effect, which could significantly reduce the magnetic anisotropy of the complexes studied.",
publisher = "Wiley-V C H Verlag Gmbh, Weinheim",
journal = "Chemistry-A European Journal",
title = "Magnetic Anisotropy in "Scorpionate" First-Row Transition-Metal Complexes: A Theoretical Investigation",
volume = "21",
number = "9",
pages = "3716-3726",
doi = "10.1002/chem.201405480"
}

Perić, M., Garcia-Fuente, A., Zlatar, M., Daul, C., Stepanović, S., Garcia-Fernandez, P.,& Gruden-Pavlović, M.. (2015). Magnetic Anisotropy in "Scorpionate" First-Row Transition-Metal Complexes: A Theoretical Investigation. in Chemistry-A European Journal
Wiley-V C H Verlag Gmbh, Weinheim., 21(9), 3716-3726.
https://doi.org/10.1002/chem.201405480

Perić M, Garcia-Fuente A, Zlatar M, Daul C, Stepanović S, Garcia-Fernandez P, Gruden-Pavlović M. Magnetic Anisotropy in "Scorpionate" First-Row Transition-Metal Complexes: A Theoretical Investigation. in Chemistry-A European Journal. 2015;21(9):3716-3726.
doi:10.1002/chem.201405480 .

Perić, Marko, Garcia-Fuente, Amador, Zlatar, Matija, Daul, Claude, Stepanović, Stepan, Garcia-Fernandez, Pablo, Gruden-Pavlović, Maja, "Magnetic Anisotropy in "Scorpionate" First-Row Transition-Metal Complexes: A Theoretical Investigation" in Chemistry-A European Journal, 21, no. 9 (2015):3716-3726,
https://doi.org/10.1002/chem.201405480 . .

TY  - CHAP
AU  - Daul, Claude
AU  - Zlatar, Matija
AU  - Gruden-Pavlović, Maja
AU  - Swart, Marcel
PY  - 2015
UR  - https://cer.ihtm.bg.ac.rs/handle/123456789/2672
AB  - Density functional approximations (DFAs) are often used to predict the energetic of transition metal (TM) compounds although an accurate prediction of the energy difference between close lying states of different spin multiplicity is still challenging. The reliability of density functional theory (DFT) methods for giving a proper description of relative spin state energies depends largely on the functional form of the exchange functional. This chapter briefly reviews some of the recent validation studies with the OPBE, SSB-D and S12g functionals, the favorite functionals, on some difficult cases, although the reader must be aware that different research groups would recommend the use of different density functionals for studying spin-state splittings. It shows some typical examples of ligand field (LF)-DFT, with emphasis on the accuracy of spin-forbidden transition, and usefulness of functionals designed for spin states, that is, OPBE, SSB-D and S12g on LF-DFT results. © 2016 John Wiley & Sons, Ltd. All rights reserved.
PB  - John Wiley & Sons, Ltd
T2  - Spin States in Biochemistry and Inorganic Chemistry: Influence on Structure and Reactivity
T1  - Application of Density Functional and Density Functional Based Ligand Field Theory to Spin States
SP  - 7
EP  - 34
DO  - 10.1002/9781118898277.ch2
ER  - 

@inbook{
author = "Daul, Claude and Zlatar, Matija and Gruden-Pavlović, Maja and Swart, Marcel",
year = "2015",
abstract = "Density functional approximations (DFAs) are often used to predict the energetic of transition metal (TM) compounds although an accurate prediction of the energy difference between close lying states of different spin multiplicity is still challenging. The reliability of density functional theory (DFT) methods for giving a proper description of relative spin state energies depends largely on the functional form of the exchange functional. This chapter briefly reviews some of the recent validation studies with the OPBE, SSB-D and S12g functionals, the favorite functionals, on some difficult cases, although the reader must be aware that different research groups would recommend the use of different density functionals for studying spin-state splittings. It shows some typical examples of ligand field (LF)-DFT, with emphasis on the accuracy of spin-forbidden transition, and usefulness of functionals designed for spin states, that is, OPBE, SSB-D and S12g on LF-DFT results. © 2016 John Wiley & Sons, Ltd. All rights reserved.",
publisher = "John Wiley & Sons, Ltd",
journal = "Spin States in Biochemistry and Inorganic Chemistry: Influence on Structure and Reactivity",
booktitle = "Application of Density Functional and Density Functional Based Ligand Field Theory to Spin States",
pages = "7-34",
doi = "10.1002/9781118898277.ch2"
}

Daul, C., Zlatar, M., Gruden-Pavlović, M.,& Swart, M.. (2015). Application of Density Functional and Density Functional Based Ligand Field Theory to Spin States. in Spin States in Biochemistry and Inorganic Chemistry: Influence on Structure and Reactivity
John Wiley & Sons, Ltd., 7-34.
https://doi.org/10.1002/9781118898277.ch2

Daul C, Zlatar M, Gruden-Pavlović M, Swart M. Application of Density Functional and Density Functional Based Ligand Field Theory to Spin States. in Spin States in Biochemistry and Inorganic Chemistry: Influence on Structure and Reactivity. 2015;:7-34.
doi:10.1002/9781118898277.ch2 .

Daul, Claude, Zlatar, Matija, Gruden-Pavlović, Maja, Swart, Marcel, "Application of Density Functional and Density Functional Based Ligand Field Theory to Spin States" in Spin States in Biochemistry and Inorganic Chemistry: Influence on Structure and Reactivity (2015):7-34,
https://doi.org/10.1002/9781118898277.ch2 . .

TY  - JOUR
AU  - Perić, Marko
AU  - Garcia-Fuente, Amador
AU  - Zlatar, Matija
AU  - Daul, Claude
AU  - Stepanović, Stepan
AU  - Garcia-Fernandez, Pablo
AU  - Gruden-Pavlović, Maja
PY  - 2015
UR  - https://cer.ihtm.bg.ac.rs/handle/123456789/2911
AB  - In this work we have analyzed in detail the magnetic anisotropy in a series of hydrotris(pyrazolyl)borate (Tp(-)) metal complexes, namely [VTpCl](+), [CrTpCl](+), [MnTpCl](+), [FeTpCl], [CoTpCl], and [NiTpCl], and their substituted methyl and tert-butyl analogues with the goal of observing the effect of the ligand field on the magnetic properties. In the [VTpCl](+), [CrTpCl](+), [CoTpCl], and [NiTpCl] complexes, the magnetic anisotropy arises as a consequence of out-of-state spin-orbit coupling, and covalent changes induced by the substitution of hydrogen atoms on the pyrazolyl rings does not lead to drastic changes in the magnetic anisotropy. On the other hand, much larger magnetic anisotropies were predicted in complexes displaying a degenerate ground state, namely [MnTpCl](+) and [FeTpCl], due to in-state spin-orbit coupling. The anisotropy in these systems was shown to be very sensitive to perturbations, for example, chemical substitution and distortions due to the Jahn-Teller effect. We found that by substituting the hydrogen atoms in [MnTpCl](+) and [FeTpCl] by methyl and tert-butyl groups, certain covalent contributions to the magnetic anisotropy energy (MAE) could be controlled, thereby achieving higher values. Moreover, we showed that the selection of ion has important consequences for the symmetry of the ground spin-orbit term, opening the possibility of achieving zero magnetic tunneling even in non-Kramers ions. We have also shown that substitution may also contribute to a quenching of the Jahn-Teller effect, which could significantly reduce the magnetic anisotropy of the complexes studied.
PB  - Wiley-VCH Verlag Gmbh, Weinheim
T2  - Chemistry-A European Journal
T1  - Magnetic Anisotropy in "Scorpionate" First-Row Transition-Metal Complexes: A Theoretical Investigation
VL  - 21
IS  - 9
SP  - 3716
EP  - 3726
DO  - 10.1002/chem.201405480
ER  - 

@article{
author = "Perić, Marko and Garcia-Fuente, Amador and Zlatar, Matija and Daul, Claude and Stepanović, Stepan and Garcia-Fernandez, Pablo and Gruden-Pavlović, Maja",
year = "2015",
abstract = "In this work we have analyzed in detail the magnetic anisotropy in a series of hydrotris(pyrazolyl)borate (Tp(-)) metal complexes, namely [VTpCl](+), [CrTpCl](+), [MnTpCl](+), [FeTpCl], [CoTpCl], and [NiTpCl], and their substituted methyl and tert-butyl analogues with the goal of observing the effect of the ligand field on the magnetic properties. In the [VTpCl](+), [CrTpCl](+), [CoTpCl], and [NiTpCl] complexes, the magnetic anisotropy arises as a consequence of out-of-state spin-orbit coupling, and covalent changes induced by the substitution of hydrogen atoms on the pyrazolyl rings does not lead to drastic changes in the magnetic anisotropy. On the other hand, much larger magnetic anisotropies were predicted in complexes displaying a degenerate ground state, namely [MnTpCl](+) and [FeTpCl], due to in-state spin-orbit coupling. The anisotropy in these systems was shown to be very sensitive to perturbations, for example, chemical substitution and distortions due to the Jahn-Teller effect. We found that by substituting the hydrogen atoms in [MnTpCl](+) and [FeTpCl] by methyl and tert-butyl groups, certain covalent contributions to the magnetic anisotropy energy (MAE) could be controlled, thereby achieving higher values. Moreover, we showed that the selection of ion has important consequences for the symmetry of the ground spin-orbit term, opening the possibility of achieving zero magnetic tunneling even in non-Kramers ions. We have also shown that substitution may also contribute to a quenching of the Jahn-Teller effect, which could significantly reduce the magnetic anisotropy of the complexes studied.",
publisher = "Wiley-VCH Verlag Gmbh, Weinheim",
journal = "Chemistry-A European Journal",
title = "Magnetic Anisotropy in "Scorpionate" First-Row Transition-Metal Complexes: A Theoretical Investigation",
volume = "21",
number = "9",
pages = "3716-3726",
doi = "10.1002/chem.201405480"
}

Perić, M., Garcia-Fuente, A., Zlatar, M., Daul, C., Stepanović, S., Garcia-Fernandez, P.,& Gruden-Pavlović, M.. (2015). Magnetic Anisotropy in "Scorpionate" First-Row Transition-Metal Complexes: A Theoretical Investigation. in Chemistry-A European Journal
Wiley-VCH Verlag Gmbh, Weinheim., 21(9), 3716-3726.
https://doi.org/10.1002/chem.201405480

Perić M, Garcia-Fuente A, Zlatar M, Daul C, Stepanović S, Garcia-Fernandez P, Gruden-Pavlović M. Magnetic Anisotropy in "Scorpionate" First-Row Transition-Metal Complexes: A Theoretical Investigation. in Chemistry-A European Journal. 2015;21(9):3716-3726.
doi:10.1002/chem.201405480 .

Perić, Marko, Garcia-Fuente, Amador, Zlatar, Matija, Daul, Claude, Stepanović, Stepan, Garcia-Fernandez, Pablo, Gruden-Pavlović, Maja, "Magnetic Anisotropy in "Scorpionate" First-Row Transition-Metal Complexes: A Theoretical Investigation" in Chemistry-A European Journal, 21, no. 9 (2015):3716-3726,
https://doi.org/10.1002/chem.201405480 . .

TY  - JOUR
AU  - Perić, Marko
AU  - Anđelković, Ljubica
AU  - Zlatar, Matija
AU  - Daul, Claude
AU  - Gruden-Pavlović, Maja
PY  - 2014
UR  - https://cer.ihtm.bg.ac.rs/handle/123456789/1427
AB  - Density functional theory (DFT) calculations were performed to investigate aromaticity of tetra atomic metalloid clusters, As-4(2-) and Sb-4(2-). The careful analysis of nuclear independent chemical shifts (NICS) revealed strong sigma antiaromatic and week pi aromatic character of investigated species. This unexpected behavior is explained through the analysis of antagonistic paratropic and diatropic contributions, and with detailed adaptive natural density partitioning (AdNDP) analysis. Furthermore, we investigated aromatic/antiaromatic behavior of Jahn-Teller (JT) active species As-4(-) and Sb-4(-). NICS parameters have been scanned along the Intrinsic Distortion Path (IDP) showing strong antiaromaticity which decreases with increasing deviation from D-4h to D-2h symmetry.
PB  - Oxford : Pergamon-Elsevier Science Ltd
T2  - Polyhedron
T1  - DFT investigation of the influence of Jahn-Teller distortion on the aromaticity in square-planar arsenic and antimony clusters
VL  - 80
SP  - 69
EP  - 80
DO  - 10.1016/j.poly.2014.02.005
ER  - 

@article{
author = "Perić, Marko and Anđelković, Ljubica and Zlatar, Matija and Daul, Claude and Gruden-Pavlović, Maja",
year = "2014",
abstract = "Density functional theory (DFT) calculations were performed to investigate aromaticity of tetra atomic metalloid clusters, As-4(2-) and Sb-4(2-). The careful analysis of nuclear independent chemical shifts (NICS) revealed strong sigma antiaromatic and week pi aromatic character of investigated species. This unexpected behavior is explained through the analysis of antagonistic paratropic and diatropic contributions, and with detailed adaptive natural density partitioning (AdNDP) analysis. Furthermore, we investigated aromatic/antiaromatic behavior of Jahn-Teller (JT) active species As-4(-) and Sb-4(-). NICS parameters have been scanned along the Intrinsic Distortion Path (IDP) showing strong antiaromaticity which decreases with increasing deviation from D-4h to D-2h symmetry.",
publisher = "Oxford : Pergamon-Elsevier Science Ltd",
journal = "Polyhedron",
title = "DFT investigation of the influence of Jahn-Teller distortion on the aromaticity in square-planar arsenic and antimony clusters",
volume = "80",
pages = "69-80",
doi = "10.1016/j.poly.2014.02.005"
}

Perić, M., Anđelković, L., Zlatar, M., Daul, C.,& Gruden-Pavlović, M.. (2014). DFT investigation of the influence of Jahn-Teller distortion on the aromaticity in square-planar arsenic and antimony clusters. in Polyhedron
Oxford : Pergamon-Elsevier Science Ltd., 80, 69-80.
https://doi.org/10.1016/j.poly.2014.02.005

Perić M, Anđelković L, Zlatar M, Daul C, Gruden-Pavlović M. DFT investigation of the influence of Jahn-Teller distortion on the aromaticity in square-planar arsenic and antimony clusters. in Polyhedron. 2014;80:69-80.
doi:10.1016/j.poly.2014.02.005 .

Perić, Marko, Anđelković, Ljubica, Zlatar, Matija, Daul, Claude, Gruden-Pavlović, Maja, "DFT investigation of the influence of Jahn-Teller distortion on the aromaticity in square-planar arsenic and antimony clusters" in Polyhedron, 80 (2014):69-80,
https://doi.org/10.1016/j.poly.2014.02.005 . .

TY  - JOUR
AU  - Ramanantoanina, Harry
AU  - Gruden-Pavlović, Maja
AU  - Zlatar, Matija
AU  - Daul, Claude
PY  - 2013
UR  - https://cer.ihtm.bg.ac.rs/handle/123456789/1276
AB  - The fullerene anion, C60, within the Ih point group, is a spherical molecule subject to the T circle times h JahnTeller (JT) distortion. The descent in symmetry goes to the three epikernel subgroups, namely D5d, D3d, and D2h. The last one completely removes the electronic degeneracy, whereas D5d and D3d structures are subject to further JT distortion, leading to C2h minimum energy structure. The multideterminantal density functional theory approach was applied to calculate the JT parameters for all seven different structures of lower symmetry. The multimode problem in this system was addressed using the intrinsic distortion path method, in which the JT distortion is expressed as a linear combination of all totally symmetric normal modes in the particular low symmetry minimum energy conformation. Results obtained by both methods are consistent and give direct insight into the coupling of electronic distribution and nuclear movements in C60.
PB  - Wiley-Blackwell, Hoboken
T2  - International Journal of Quantum Chemistry
T1  - Density functional theory study of the multimode Jahn-Teller problem in the fullerene anion
VL  - 113
IS  - 6
SP  - 802
EP  - 807
DO  - 10.1002/qua.24080
ER  - 

@article{
author = "Ramanantoanina, Harry and Gruden-Pavlović, Maja and Zlatar, Matija and Daul, Claude",
year = "2013",
abstract = "The fullerene anion, C60, within the Ih point group, is a spherical molecule subject to the T circle times h JahnTeller (JT) distortion. The descent in symmetry goes to the three epikernel subgroups, namely D5d, D3d, and D2h. The last one completely removes the electronic degeneracy, whereas D5d and D3d structures are subject to further JT distortion, leading to C2h minimum energy structure. The multideterminantal density functional theory approach was applied to calculate the JT parameters for all seven different structures of lower symmetry. The multimode problem in this system was addressed using the intrinsic distortion path method, in which the JT distortion is expressed as a linear combination of all totally symmetric normal modes in the particular low symmetry minimum energy conformation. Results obtained by both methods are consistent and give direct insight into the coupling of electronic distribution and nuclear movements in C60.",
publisher = "Wiley-Blackwell, Hoboken",
journal = "International Journal of Quantum Chemistry",
title = "Density functional theory study of the multimode Jahn-Teller problem in the fullerene anion",
volume = "113",
number = "6",
pages = "802-807",
doi = "10.1002/qua.24080"
}

Ramanantoanina, H., Gruden-Pavlović, M., Zlatar, M.,& Daul, C.. (2013). Density functional theory study of the multimode Jahn-Teller problem in the fullerene anion. in International Journal of Quantum Chemistry
Wiley-Blackwell, Hoboken., 113(6), 802-807.
https://doi.org/10.1002/qua.24080

Ramanantoanina H, Gruden-Pavlović M, Zlatar M, Daul C. Density functional theory study of the multimode Jahn-Teller problem in the fullerene anion. in International Journal of Quantum Chemistry. 2013;113(6):802-807.
doi:10.1002/qua.24080 .

Ramanantoanina, Harry, Gruden-Pavlović, Maja, Zlatar, Matija, Daul, Claude, "Density functional theory study of the multimode Jahn-Teller problem in the fullerene anion" in International Journal of Quantum Chemistry, 113, no. 6 (2013):802-807,
https://doi.org/10.1002/qua.24080 . .

TY  - JOUR
AU  - Anđelković, Ljubica
AU  - Gruden-Pavlović, Maja
AU  - Daul, Claude
AU  - Zlatar, Matija
PY  - 2013
UR  - https://cer.ihtm.bg.ac.rs/handle/123456789/1277
AB  - The JahnTeller (JT) parameters for small, aromatic, organic radicals, CnHn (n = 47), bis(cyclopentadienyl)cobalt(II) (cobaltocene), a sodium cluster (Na3), a silver cluster (Ag3), the hexaflurocuprate(II) ion ([CuF6]4), and tris(acetylacetonato)manganese(III) ([Mn(acac)3]) have been evaluated by the means of the multideterminantal density functional theory using the most common approximations, to clarify which type of exchange-correlation functional should be used in analysis of the JT effect. The results are compared with available experimental and theoretical data. The choice of the functional strongly depends on the chemical system at hand, but to obtain fast and qualitatively reliable results, the local density approximation may be taken as satisfactory, regardless of the diversity of the systems prone to a JT distortion.
PB  - Wiley-Blackwell, Hoboken
T2  - International Journal of Quantum Chemistry
T1  - The choice of the exchange-correlation functional for the determination of the Jahn-Teller parameters by the density functional theory
VL  - 113
IS  - 6
SP  - 859
EP  - 864
DO  - 10.1002/qua.24245
ER  - 

@article{
author = "Anđelković, Ljubica and Gruden-Pavlović, Maja and Daul, Claude and Zlatar, Matija",
year = "2013",
abstract = "The JahnTeller (JT) parameters for small, aromatic, organic radicals, CnHn (n = 47), bis(cyclopentadienyl)cobalt(II) (cobaltocene), a sodium cluster (Na3), a silver cluster (Ag3), the hexaflurocuprate(II) ion ([CuF6]4), and tris(acetylacetonato)manganese(III) ([Mn(acac)3]) have been evaluated by the means of the multideterminantal density functional theory using the most common approximations, to clarify which type of exchange-correlation functional should be used in analysis of the JT effect. The results are compared with available experimental and theoretical data. The choice of the functional strongly depends on the chemical system at hand, but to obtain fast and qualitatively reliable results, the local density approximation may be taken as satisfactory, regardless of the diversity of the systems prone to a JT distortion.",
publisher = "Wiley-Blackwell, Hoboken",
journal = "International Journal of Quantum Chemistry",
title = "The choice of the exchange-correlation functional for the determination of the Jahn-Teller parameters by the density functional theory",
volume = "113",
number = "6",
pages = "859-864",
doi = "10.1002/qua.24245"
}

Anđelković, L., Gruden-Pavlović, M., Daul, C.,& Zlatar, M.. (2013). The choice of the exchange-correlation functional for the determination of the Jahn-Teller parameters by the density functional theory. in International Journal of Quantum Chemistry
Wiley-Blackwell, Hoboken., 113(6), 859-864.
https://doi.org/10.1002/qua.24245

Anđelković L, Gruden-Pavlović M, Daul C, Zlatar M. The choice of the exchange-correlation functional for the determination of the Jahn-Teller parameters by the density functional theory. in International Journal of Quantum Chemistry. 2013;113(6):859-864.
doi:10.1002/qua.24245 .

Anđelković, Ljubica, Gruden-Pavlović, Maja, Daul, Claude, Zlatar, Matija, "The choice of the exchange-correlation functional for the determination of the Jahn-Teller parameters by the density functional theory" in International Journal of Quantum Chemistry, 113, no. 6 (2013):859-864,
https://doi.org/10.1002/qua.24245 . .

TY  - JOUR
AU  - Ramanantoanina, Harry
AU  - Zlatar, Matija
AU  - Garcia-Fernandez, Pablo
AU  - Daul, Claude
AU  - Gruden-Pavlović, Maja
PY  - 2013
UR  - https://cer.ihtm.bg.ac.rs/handle/123456789/1307
AB  - A general model for the analysis of the Adiabatic Potential Energy Surfaces (APES) of the molecules that are subject to the multimode Jahn-Teller effect is presented. The method utilizes the information obtained by DFT calculations on a distorted stationary point on the APES. The essence of the model is to express the distortion along a model minimal energy path called Intrinsic Distortion Path (IDP), projecting the geometry of the system on the normal modes of the either high-symmetry (HS) or low symmetry (LS) nuclear configuration. This allows us to determine the significance of all of the involved normal modes along a relevant particular path of distortion, and the direct calculation of the vibronic coupling constants. The IDP analysis is illustrated by the discussion of the multimode H circle times (g + 2h) JT effect in fullerene cations (C-60(+)) giving a deep insight into the origin and the mechanism of vibronic coupling in fullerene based molecules.
PB  - Royal Soc Chemistry, Cambridge
T2  - Physical Chemistry Chemical Physics
T1  - General treatment of the multimode Jahn-Teller effect: study of fullerene cations
VL  - 15
IS  - 4
SP  - 1252
EP  - 1259
DO  - 10.1039/c2cp43591h
ER  - 

@article{
author = "Ramanantoanina, Harry and Zlatar, Matija and Garcia-Fernandez, Pablo and Daul, Claude and Gruden-Pavlović, Maja",
year = "2013",
abstract = "A general model for the analysis of the Adiabatic Potential Energy Surfaces (APES) of the molecules that are subject to the multimode Jahn-Teller effect is presented. The method utilizes the information obtained by DFT calculations on a distorted stationary point on the APES. The essence of the model is to express the distortion along a model minimal energy path called Intrinsic Distortion Path (IDP), projecting the geometry of the system on the normal modes of the either high-symmetry (HS) or low symmetry (LS) nuclear configuration. This allows us to determine the significance of all of the involved normal modes along a relevant particular path of distortion, and the direct calculation of the vibronic coupling constants. The IDP analysis is illustrated by the discussion of the multimode H circle times (g + 2h) JT effect in fullerene cations (C-60(+)) giving a deep insight into the origin and the mechanism of vibronic coupling in fullerene based molecules.",
publisher = "Royal Soc Chemistry, Cambridge",
journal = "Physical Chemistry Chemical Physics",
title = "General treatment of the multimode Jahn-Teller effect: study of fullerene cations",
volume = "15",
number = "4",
pages = "1252-1259",
doi = "10.1039/c2cp43591h"
}

Ramanantoanina, H., Zlatar, M., Garcia-Fernandez, P., Daul, C.,& Gruden-Pavlović, M.. (2013). General treatment of the multimode Jahn-Teller effect: study of fullerene cations. in Physical Chemistry Chemical Physics
Royal Soc Chemistry, Cambridge., 15(4), 1252-1259.
https://doi.org/10.1039/c2cp43591h

Ramanantoanina H, Zlatar M, Garcia-Fernandez P, Daul C, Gruden-Pavlović M. General treatment of the multimode Jahn-Teller effect: study of fullerene cations. in Physical Chemistry Chemical Physics. 2013;15(4):1252-1259.
doi:10.1039/c2cp43591h .

Ramanantoanina, Harry, Zlatar, Matija, Garcia-Fernandez, Pablo, Daul, Claude, Gruden-Pavlović, Maja, "General treatment of the multimode Jahn-Teller effect: study of fullerene cations" in Physical Chemistry Chemical Physics, 15, no. 4 (2013):1252-1259,
https://doi.org/10.1039/c2cp43591h . .

TY  - JOUR
AU  - Perić, Marko
AU  - Anđelković, Ljubica
AU  - Zlatar, Matija
AU  - Nikolić, Aleksandar S.
AU  - Daul, Claude
AU  - Gruden-Pavlović, Maja
PY  - 2013
UR  - https://cer.ihtm.bg.ac.rs/handle/123456789/1326
AB  - Density functional theory was applied to compute the nucleus-independent chemical shifts of fullerene (C-60), the fullerene ion C-60 (10+), and the Jahn-Teller active fullerene anion C-60 (-) and cation C-60 (+). Positioning a He-3 nucleus inside the cage of each of these fullerene species facilitates investigations of the substantial differences among them, He-3 NMR chemical shifts can provide important data on the aromatic behavior of these molecular cages. Thus, we also calculated the NMR chemical shift of a He-3 atom positioned at the center of each fullerene species investigated (C-60, C-60 (10+), C-60 (-), and C-60 (+)). The data obtained revealed significant differences in the aromatic behavior of the C-60 (moderately aromatic) and C-60 (10+) (highly aromatic) species. The values of the nucleus-independent chemical shift parameters were also scanned along the intrinsic distortion path for the C-60 (-) and C-60 (+) species. In both cases, antiaromatic character decreases with increasing deviation from high-symmetry structures to low-symmetry global minimum points, resulting in the antiaromatic C-60 (-) and weakly aromatic C-60 (+).
PB  - Springer Wien, Wien
T2  - Monatshefte Fur Chemie
T1  - Spherical aromaticity of Jahn-Teller active fullerene ions
VL  - 144
IS  - 6
SP  - 817
EP  - 823
DO  - 10.1007/s00706-013-0943-5
ER  - 

@article{
author = "Perić, Marko and Anđelković, Ljubica and Zlatar, Matija and Nikolić, Aleksandar S. and Daul, Claude and Gruden-Pavlović, Maja",
year = "2013",
abstract = "Density functional theory was applied to compute the nucleus-independent chemical shifts of fullerene (C-60), the fullerene ion C-60 (10+), and the Jahn-Teller active fullerene anion C-60 (-) and cation C-60 (+). Positioning a He-3 nucleus inside the cage of each of these fullerene species facilitates investigations of the substantial differences among them, He-3 NMR chemical shifts can provide important data on the aromatic behavior of these molecular cages. Thus, we also calculated the NMR chemical shift of a He-3 atom positioned at the center of each fullerene species investigated (C-60, C-60 (10+), C-60 (-), and C-60 (+)). The data obtained revealed significant differences in the aromatic behavior of the C-60 (moderately aromatic) and C-60 (10+) (highly aromatic) species. The values of the nucleus-independent chemical shift parameters were also scanned along the intrinsic distortion path for the C-60 (-) and C-60 (+) species. In both cases, antiaromatic character decreases with increasing deviation from high-symmetry structures to low-symmetry global minimum points, resulting in the antiaromatic C-60 (-) and weakly aromatic C-60 (+).",
publisher = "Springer Wien, Wien",
journal = "Monatshefte Fur Chemie",
title = "Spherical aromaticity of Jahn-Teller active fullerene ions",
volume = "144",
number = "6",
pages = "817-823",
doi = "10.1007/s00706-013-0943-5"
}

Perić, M., Anđelković, L., Zlatar, M., Nikolić, A. S., Daul, C.,& Gruden-Pavlović, M.. (2013). Spherical aromaticity of Jahn-Teller active fullerene ions. in Monatshefte Fur Chemie
Springer Wien, Wien., 144(6), 817-823.
https://doi.org/10.1007/s00706-013-0943-5

Perić M, Anđelković L, Zlatar M, Nikolić AS, Daul C, Gruden-Pavlović M. Spherical aromaticity of Jahn-Teller active fullerene ions. in Monatshefte Fur Chemie. 2013;144(6):817-823.
doi:10.1007/s00706-013-0943-5 .

Perić, Marko, Anđelković, Ljubica, Zlatar, Matija, Nikolić, Aleksandar S., Daul, Claude, Gruden-Pavlović, Maja, "Spherical aromaticity of Jahn-Teller active fullerene ions" in Monatshefte Fur Chemie, 144, no. 6 (2013):817-823,
https://doi.org/10.1007/s00706-013-0943-5 . .

TY  - JOUR
AU  - Ramanantoanina, Harry
AU  - Zlatar, Matija
AU  - Garcia-Fernandez, Pablo
AU  - Daul, Claude
AU  - Gruden-Pavlović, Maja
PY  - 2013
UR  - https://cer.ihtm.bg.ac.rs/handle/123456789/2635
AB  - A general model for the analysis of the Adiabatic Potential Energy Surfaces (APES) of the molecules that are subject to the multimode Jahn-Teller effect is presented. The method utilizes the information obtained by DFT calculations on a distorted stationary point on the APES. The essence of the model is to express the distortion along a model minimal energy path called Intrinsic Distortion Path (IDP), projecting the geometry of the system on the normal modes of the either high-symmetry (HS) or low symmetry (LS) nuclear configuration. This allows us to determine the significance of all of the involved normal modes along a relevant particular path of distortion, and the direct calculation of the vibronic coupling constants. The IDP analysis is illustrated by the discussion of the multimode H circle times (g + 2h) JT effect in fullerene cations (C-60(+)) giving a deep insight into the origin and the mechanism of vibronic coupling in fullerene based molecules.
PB  - Royal Soc Chemistry, Cambridge
T2  - Physical Chemistry Chemical Physics
T1  - General treatment of the multimode Jahn-Teller effect: study of fullerene cations
VL  - 15
IS  - 4
SP  - 1252
EP  - 1259
DO  - 10.1039/c2cp43591h
ER  - 

@article{
author = "Ramanantoanina, Harry and Zlatar, Matija and Garcia-Fernandez, Pablo and Daul, Claude and Gruden-Pavlović, Maja",
year = "2013",
abstract = "A general model for the analysis of the Adiabatic Potential Energy Surfaces (APES) of the molecules that are subject to the multimode Jahn-Teller effect is presented. The method utilizes the information obtained by DFT calculations on a distorted stationary point on the APES. The essence of the model is to express the distortion along a model minimal energy path called Intrinsic Distortion Path (IDP), projecting the geometry of the system on the normal modes of the either high-symmetry (HS) or low symmetry (LS) nuclear configuration. This allows us to determine the significance of all of the involved normal modes along a relevant particular path of distortion, and the direct calculation of the vibronic coupling constants. The IDP analysis is illustrated by the discussion of the multimode H circle times (g + 2h) JT effect in fullerene cations (C-60(+)) giving a deep insight into the origin and the mechanism of vibronic coupling in fullerene based molecules.",
publisher = "Royal Soc Chemistry, Cambridge",
journal = "Physical Chemistry Chemical Physics",
title = "General treatment of the multimode Jahn-Teller effect: study of fullerene cations",
volume = "15",
number = "4",
pages = "1252-1259",
doi = "10.1039/c2cp43591h"
}

Ramanantoanina, H., Zlatar, M., Garcia-Fernandez, P., Daul, C.,& Gruden-Pavlović, M.. (2013). General treatment of the multimode Jahn-Teller effect: study of fullerene cations. in Physical Chemistry Chemical Physics
Royal Soc Chemistry, Cambridge., 15(4), 1252-1259.
https://doi.org/10.1039/c2cp43591h

Ramanantoanina H, Zlatar M, Garcia-Fernandez P, Daul C, Gruden-Pavlović M. General treatment of the multimode Jahn-Teller effect: study of fullerene cations. in Physical Chemistry Chemical Physics. 2013;15(4):1252-1259.
doi:10.1039/c2cp43591h .

Ramanantoanina, Harry, Zlatar, Matija, Garcia-Fernandez, Pablo, Daul, Claude, Gruden-Pavlović, Maja, "General treatment of the multimode Jahn-Teller effect: study of fullerene cations" in Physical Chemistry Chemical Physics, 15, no. 4 (2013):1252-1259,
https://doi.org/10.1039/c2cp43591h . .

TY  - CHAP
AU  - Zlatar, Matija
AU  - Brog, Jean-Pierre
AU  - Tschannen, Alain
AU  - Gruden-Pavlović, Maja
AU  - Daul, Claude
PY  - 2012
UR  - https://cer.ihtm.bg.ac.rs/handle/123456789/1032
UR  - https://cer.ihtm.bg.ac.rs/handle/123456789/2666
AB  - The multideterminental-DFT approach performed to analyze Jahn-Teller (JT) active molecules is described. Extension of this method for the analysis of the adiabatic potential energy surfaces and the multimode JT effect is presented. Conceptually a simple model, based on the analogy between the JT distortion and reaction coordinates gives further information about microscopic origin of the JT effect. Within the harmonic approximation the JT distortion can be expressed as a linear combination of all totally symmetric normal modes in the low symmetry minimum energy conformation, which allows calculating the Intrinsic Distortion Path, IDP, exactly from the high symmetry nuclear configuration to the low symmetry energy minimum. It is possible to quantify the contribution of different normal modes to the distortion, their energy contribution to the total stabilization energy and how their contribution changes along the IDP. It is noteworthy that the results obtained by both multideterminental-DFT and IDP methods for different classes of JT active molecules are consistent and in agreement with available theoretical and experimental values. As an example, detailed description of the ground state distortion of benzene cation is given.
PB  - Springer, Dordrecht
T2  - Vibronic Interactions and the Jahn-Teller Effect: Theory and Applications
T1  - Density Functional Theory Study of the Multimode Jahn-Teller Effect - Ground State Distortion of Benzene Cation
VL  - 23
SP  - 25
EP  - 38
DO  - 10.1007/978-94-007-2384-9_2
ER  - 

@inbook{
author = "Zlatar, Matija and Brog, Jean-Pierre and Tschannen, Alain and Gruden-Pavlović, Maja and Daul, Claude",
year = "2012",
abstract = "The multideterminental-DFT approach performed to analyze Jahn-Teller (JT) active molecules is described. Extension of this method for the analysis of the adiabatic potential energy surfaces and the multimode JT effect is presented. Conceptually a simple model, based on the analogy between the JT distortion and reaction coordinates gives further information about microscopic origin of the JT effect. Within the harmonic approximation the JT distortion can be expressed as a linear combination of all totally symmetric normal modes in the low symmetry minimum energy conformation, which allows calculating the Intrinsic Distortion Path, IDP, exactly from the high symmetry nuclear configuration to the low symmetry energy minimum. It is possible to quantify the contribution of different normal modes to the distortion, their energy contribution to the total stabilization energy and how their contribution changes along the IDP. It is noteworthy that the results obtained by both multideterminental-DFT and IDP methods for different classes of JT active molecules are consistent and in agreement with available theoretical and experimental values. As an example, detailed description of the ground state distortion of benzene cation is given.",
publisher = "Springer, Dordrecht",
journal = "Vibronic Interactions and the Jahn-Teller Effect: Theory and Applications",
booktitle = "Density Functional Theory Study of the Multimode Jahn-Teller Effect - Ground State Distortion of Benzene Cation",
volume = "23",
pages = "25-38",
doi = "10.1007/978-94-007-2384-9_2"
}

Zlatar, M., Brog, J., Tschannen, A., Gruden-Pavlović, M.,& Daul, C.. (2012). Density Functional Theory Study of the Multimode Jahn-Teller Effect - Ground State Distortion of Benzene Cation. in Vibronic Interactions and the Jahn-Teller Effect: Theory and Applications
Springer, Dordrecht., 23, 25-38.
https://doi.org/10.1007/978-94-007-2384-9_2

Zlatar M, Brog J, Tschannen A, Gruden-Pavlović M, Daul C. Density Functional Theory Study of the Multimode Jahn-Teller Effect - Ground State Distortion of Benzene Cation. in Vibronic Interactions and the Jahn-Teller Effect: Theory and Applications. 2012;23:25-38.
doi:10.1007/978-94-007-2384-9_2 .

Zlatar, Matija, Brog, Jean-Pierre, Tschannen, Alain, Gruden-Pavlović, Maja, Daul, Claude, "Density Functional Theory Study of the Multimode Jahn-Teller Effect - Ground State Distortion of Benzene Cation" in Vibronic Interactions and the Jahn-Teller Effect: Theory and Applications, 23 (2012):25-38,
https://doi.org/10.1007/978-94-007-2384-9_2 . .

TY  - CHAP
AU  - Zlatar, Matija
AU  - Brog, Jean-Pierre
AU  - Tschannen, Alain
AU  - Gruden-Pavlović, Maja
AU  - Daul, Claude
PY  - 2012
UR  - https://cer.ihtm.bg.ac.rs/handle/123456789/1032
AB  - The multideterminental-DFT approach performed to analyze Jahn-Teller (JT) active molecules is described. Extension of this method for the analysis of the adiabatic potential energy surfaces and the multimode JT effect is presented. Conceptually a simple model, based on the analogy between the JT distortion and reaction coordinates gives further information about microscopic origin of the JT effect. Within the harmonic approximation the JT distortion can be expressed as a linear combination of all totally symmetric normal modes in the low symmetry minimum energy conformation, which allows calculating the Intrinsic Distortion Path, IDP, exactly from the high symmetry nuclear configuration to the low symmetry energy minimum. It is possible to quantify the contribution of different normal modes to the distortion, their energy contribution to the total stabilization energy and how their contribution changes along the IDP. It is noteworthy that the results obtained by both multideterminental-DFT and IDP methods for different classes of JT active molecules are consistent and in agreement with available theoretical and experimental values. As an example, detailed description of the ground state distortion of benzene cation is given.
PB  - Springer, Dordrecht
T2  - Vibronic Interactions and the Jahn-Teller Effect: Theory and Applications
T1  - Density Functional Theory Study of the Multimode Jahn-Teller Effect - Ground State Distortion of Benzene Cation
VL  - 23
SP  - 25
EP  - 38
DO  - 10.1007/978-94-007-2384-9_2
ER  - 

@inbook{
author = "Zlatar, Matija and Brog, Jean-Pierre and Tschannen, Alain and Gruden-Pavlović, Maja and Daul, Claude",
year = "2012",
abstract = "The multideterminental-DFT approach performed to analyze Jahn-Teller (JT) active molecules is described. Extension of this method for the analysis of the adiabatic potential energy surfaces and the multimode JT effect is presented. Conceptually a simple model, based on the analogy between the JT distortion and reaction coordinates gives further information about microscopic origin of the JT effect. Within the harmonic approximation the JT distortion can be expressed as a linear combination of all totally symmetric normal modes in the low symmetry minimum energy conformation, which allows calculating the Intrinsic Distortion Path, IDP, exactly from the high symmetry nuclear configuration to the low symmetry energy minimum. It is possible to quantify the contribution of different normal modes to the distortion, their energy contribution to the total stabilization energy and how their contribution changes along the IDP. It is noteworthy that the results obtained by both multideterminental-DFT and IDP methods for different classes of JT active molecules are consistent and in agreement with available theoretical and experimental values. As an example, detailed description of the ground state distortion of benzene cation is given.",
publisher = "Springer, Dordrecht",
journal = "Vibronic Interactions and the Jahn-Teller Effect: Theory and Applications",
booktitle = "Density Functional Theory Study of the Multimode Jahn-Teller Effect - Ground State Distortion of Benzene Cation",
volume = "23",
pages = "25-38",
doi = "10.1007/978-94-007-2384-9_2"
}

Zlatar, M., Brog, J., Tschannen, A., Gruden-Pavlović, M.,& Daul, C.. (2012). Density Functional Theory Study of the Multimode Jahn-Teller Effect - Ground State Distortion of Benzene Cation. in Vibronic Interactions and the Jahn-Teller Effect: Theory and Applications
Springer, Dordrecht., 23, 25-38.
https://doi.org/10.1007/978-94-007-2384-9_2

Zlatar M, Brog J, Tschannen A, Gruden-Pavlović M, Daul C. Density Functional Theory Study of the Multimode Jahn-Teller Effect - Ground State Distortion of Benzene Cation. in Vibronic Interactions and the Jahn-Teller Effect: Theory and Applications. 2012;23:25-38.
doi:10.1007/978-94-007-2384-9_2 .

Zlatar, Matija, Brog, Jean-Pierre, Tschannen, Alain, Gruden-Pavlović, Maja, Daul, Claude, "Density Functional Theory Study of the Multimode Jahn-Teller Effect - Ground State Distortion of Benzene Cation" in Vibronic Interactions and the Jahn-Teller Effect: Theory and Applications, 23 (2012):25-38,
https://doi.org/10.1007/978-94-007-2384-9_2 . .

TY  - JOUR
AU  - Gruden-Pavlović, Maja
AU  - Garcia-Fernandez, Pablo
AU  - Anđelković, Ljubica
AU  - Daul, Claude
AU  - Zlatar, Matija
PY  - 2011
UR  - https://cer.ihtm.bg.ac.rs/handle/123456789/851
AB  - The family of the Jahn-Teller (JT) active hydrocarbon rings, CH (n = 5-7), was analyzed by the means of multideterminantal density functional theory (DFT) approach. The multimode problem was addressed using the intrinsic distortion path (IDP) method, in which the JT distortion is expressed as a linear combination of all totally symmetric normal modes in the low symmetry minimum energy conformation. Partitioning of the stabilization energy into the various physically meaningful terms arising from Kohn Sham DFT has been performed to get further chemical insight into the coupling of the nuclear movements and the electron distribution.
PB  - American Chemical Society (ACS)
T2  - Journal of Physical Chemistry A
T1  - Treatment of the Multimode Jahn-Teller Problem in Small Aromatic Radicals
VL  - 115
IS  - 39
SP  - 10801
EP  - 10813
DO  - 10.1021/jp206083j
ER  - 

@article{
author = "Gruden-Pavlović, Maja and Garcia-Fernandez, Pablo and Anđelković, Ljubica and Daul, Claude and Zlatar, Matija",
year = "2011",
abstract = "The family of the Jahn-Teller (JT) active hydrocarbon rings, CH (n = 5-7), was analyzed by the means of multideterminantal density functional theory (DFT) approach. The multimode problem was addressed using the intrinsic distortion path (IDP) method, in which the JT distortion is expressed as a linear combination of all totally symmetric normal modes in the low symmetry minimum energy conformation. Partitioning of the stabilization energy into the various physically meaningful terms arising from Kohn Sham DFT has been performed to get further chemical insight into the coupling of the nuclear movements and the electron distribution.",
publisher = "American Chemical Society (ACS)",
journal = "Journal of Physical Chemistry A",
title = "Treatment of the Multimode Jahn-Teller Problem in Small Aromatic Radicals",
volume = "115",
number = "39",
pages = "10801-10813",
doi = "10.1021/jp206083j"
}

Gruden-Pavlović, M., Garcia-Fernandez, P., Anđelković, L., Daul, C.,& Zlatar, M.. (2011). Treatment of the Multimode Jahn-Teller Problem in Small Aromatic Radicals. in Journal of Physical Chemistry A
American Chemical Society (ACS)., 115(39), 10801-10813.
https://doi.org/10.1021/jp206083j

Gruden-Pavlović M, Garcia-Fernandez P, Anđelković L, Daul C, Zlatar M. Treatment of the Multimode Jahn-Teller Problem in Small Aromatic Radicals. in Journal of Physical Chemistry A. 2011;115(39):10801-10813.
doi:10.1021/jp206083j .

Gruden-Pavlović, Maja, Garcia-Fernandez, Pablo, Anđelković, Ljubica, Daul, Claude, Zlatar, Matija, "Treatment of the Multimode Jahn-Teller Problem in Small Aromatic Radicals" in Journal of Physical Chemistry A, 115, no. 39 (2011):10801-10813,
https://doi.org/10.1021/jp206083j . .

TY  - JOUR
AU  - Senn, Florian
AU  - Zlatar, Matija
AU  - Gruden-Pavlović, Maja
AU  - Daul, Claude
PY  - 2011
UR  - https://cer.ihtm.bg.ac.rs/handle/123456789/919
AB  - The ligand-field density functional theory (LF-DFT) approach is employed for calculations of the Co-59 nuclear magnetic resonance (NMR) shielding tensor of all four diastereoisomers (lambda lambda lambda, lambda lambda I ', lambda I ' I ', and delta delta delta) of tris(1,2-ethanediamine) cobalt(III) complex ion, [Co(en)(3)](3+). The obtained values split into two groups according to the point group of the diastereoisomers. The influence of the individual ring conformation on the Co-59 NMR shielding tensor is small. Comparisons with results obtained with conventional DFT and experimental values are given. The good agreement between calculated and experimental values demonstrates the validity of LF-DFT for calculating the shielding tensor for transition-metal complexes.
PB  - Springer Wien, Wien
T2  - Monatshefte Fur Chemie
T1  - Computational analysis of tris(1,2-ethanediamine) cobalt(III) complex ion: calculation of the Co-59 shielding tensor using LF-DFT
VL  - 142
IS  - 6
SP  - 593
EP  - 597
DO  - 10.1007/s00706-011-0491-9
ER  - 

@article{
author = "Senn, Florian and Zlatar, Matija and Gruden-Pavlović, Maja and Daul, Claude",
year = "2011",
abstract = "The ligand-field density functional theory (LF-DFT) approach is employed for calculations of the Co-59 nuclear magnetic resonance (NMR) shielding tensor of all four diastereoisomers (lambda lambda lambda, lambda lambda I ', lambda I ' I ', and delta delta delta) of tris(1,2-ethanediamine) cobalt(III) complex ion, [Co(en)(3)](3+). The obtained values split into two groups according to the point group of the diastereoisomers. The influence of the individual ring conformation on the Co-59 NMR shielding tensor is small. Comparisons with results obtained with conventional DFT and experimental values are given. The good agreement between calculated and experimental values demonstrates the validity of LF-DFT for calculating the shielding tensor for transition-metal complexes.",
publisher = "Springer Wien, Wien",
journal = "Monatshefte Fur Chemie",
title = "Computational analysis of tris(1,2-ethanediamine) cobalt(III) complex ion: calculation of the Co-59 shielding tensor using LF-DFT",
volume = "142",
number = "6",
pages = "593-597",
doi = "10.1007/s00706-011-0491-9"
}

Senn, F., Zlatar, M., Gruden-Pavlović, M.,& Daul, C.. (2011). Computational analysis of tris(1,2-ethanediamine) cobalt(III) complex ion: calculation of the Co-59 shielding tensor using LF-DFT. in Monatshefte Fur Chemie
Springer Wien, Wien., 142(6), 593-597.
https://doi.org/10.1007/s00706-011-0491-9

Senn F, Zlatar M, Gruden-Pavlović M, Daul C. Computational analysis of tris(1,2-ethanediamine) cobalt(III) complex ion: calculation of the Co-59 shielding tensor using LF-DFT. in Monatshefte Fur Chemie. 2011;142(6):593-597.
doi:10.1007/s00706-011-0491-9 .

Senn, Florian, Zlatar, Matija, Gruden-Pavlović, Maja, Daul, Claude, "Computational analysis of tris(1,2-ethanediamine) cobalt(III) complex ion: calculation of the Co-59 shielding tensor using LF-DFT" in Monatshefte Fur Chemie, 142, no. 6 (2011):593-597,
https://doi.org/10.1007/s00706-011-0491-9 . .

TY  - JOUR
AU  - Gruden-Pavlović, Maja
AU  - Zlatar, Matija
AU  - Schläpfer, Carl-Wilhelm
AU  - Daul, Claude
PY  - 2010
UR  - https://cer.ihtm.bg.ac.rs/handle/123456789/2628
AB  - Density functional theory (DFT) in conjunction with the intrinsic distortion path (IDP) is employed to
study the Jahn–Teller (JT) effect in all four diastereoisomers of tris(ethylenediamine)copper(II)
[Cu(en)3]2+ and tris(ethyleneglycol)copper(II) [Cu(eg)3]2+ complexes. As a consequence of the JT effect all the isomers tetragonally elongate to the C2 configurations. Although there are energy differences between the isomers of [Cu(en)3]2+ almost equal JT parameters suggest that chelate ring conformation does not have affect on the JT distortion. In a case of [Cu(eg)3]2+ JT effect causes additional hydrogen bond formation and these two effects define the overall geometry of isomers.
PB  - Elsevier
T2  - Journal of Molecular Structure: THEOCHEM
T1  - DFT study of the Jahn–Teller effect in Cu(II) chelate complexes
VL  - 954
IS  - 1-3
SP  - 80
EP  - 85
DO  - 10.1016/j.theochem.2010.03.031
ER  - 

@article{
author = "Gruden-Pavlović, Maja and Zlatar, Matija and Schläpfer, Carl-Wilhelm and Daul, Claude",
year = "2010",
abstract = "Density functional theory (DFT) in conjunction with the intrinsic distortion path (IDP) is employed to
study the Jahn–Teller (JT) effect in all four diastereoisomers of tris(ethylenediamine)copper(II)
[Cu(en)3]2+ and tris(ethyleneglycol)copper(II) [Cu(eg)3]2+ complexes. As a consequence of the JT effect all the isomers tetragonally elongate to the C2 configurations. Although there are energy differences between the isomers of [Cu(en)3]2+ almost equal JT parameters suggest that chelate ring conformation does not have affect on the JT distortion. In a case of [Cu(eg)3]2+ JT effect causes additional hydrogen bond formation and these two effects define the overall geometry of isomers.",
publisher = "Elsevier",
journal = "Journal of Molecular Structure: THEOCHEM",
title = "DFT study of the Jahn–Teller effect in Cu(II) chelate complexes",
volume = "954",
number = "1-3",
pages = "80-85",
doi = "10.1016/j.theochem.2010.03.031"
}

Gruden-Pavlović, M., Zlatar, M., Schläpfer, C.,& Daul, C.. (2010). DFT study of the Jahn–Teller effect in Cu(II) chelate complexes. in Journal of Molecular Structure: THEOCHEM
Elsevier., 954(1-3), 80-85.
https://doi.org/10.1016/j.theochem.2010.03.031

Gruden-Pavlović M, Zlatar M, Schläpfer C, Daul C. DFT study of the Jahn–Teller effect in Cu(II) chelate complexes. in Journal of Molecular Structure: THEOCHEM. 2010;954(1-3):80-85.
doi:10.1016/j.theochem.2010.03.031 .

Gruden-Pavlović, Maja, Zlatar, Matija, Schläpfer, Carl-Wilhelm, Daul, Claude, "DFT study of the Jahn–Teller effect in Cu(II) chelate complexes" in Journal of Molecular Structure: THEOCHEM, 954, no. 1-3 (2010):80-85,
https://doi.org/10.1016/j.theochem.2010.03.031 . .

TY  - JOUR
AU  - Zlatar, Matija
AU  - Gruden-Pavlović, Maja
AU  - Schläpfer, Carl-Wilhelm
AU  - Daul, Claude
PY  - 2010
UR  - https://cer.ihtm.bg.ac.rs/handle/123456789/2629
AB  - The Jahn-Teller (JT) theorem states that in a molecule with a degenerate electronic state, a structural distortion must occur that lowers the symmetry, removes the degeneracy and lowers the energy. The multideterminental-DFT method performed to calculate the JT parameters for JT active molecules is described. Within the harmonic approximation the JT distortion can be analyzed as a linear combination of all totally symmetric normal modes in any of the low symmetry minimum energy conformation, which allows the intrinsic distortion path (IDP) to be calculated, exactly from the high symmetry point to the low symmetry configuration. Results obtained by the approach described here give direct insight into the coupling of electronic structure and nuclear movements.
PB  - Swiss Chemical Society
T2  - Chimia
T1  - Density Functional Theory for the Study of the Multimode Jahn-Teller Effect
VL  - 64
IS  - 3
SP  - 161
EP  - 164
DO  - 10.2533/chimia.2010.161
ER  - 

@article{
author = "Zlatar, Matija and Gruden-Pavlović, Maja and Schläpfer, Carl-Wilhelm and Daul, Claude",
year = "2010",
abstract = "The Jahn-Teller (JT) theorem states that in a molecule with a degenerate electronic state, a structural distortion must occur that lowers the symmetry, removes the degeneracy and lowers the energy. The multideterminental-DFT method performed to calculate the JT parameters for JT active molecules is described. Within the harmonic approximation the JT distortion can be analyzed as a linear combination of all totally symmetric normal modes in any of the low symmetry minimum energy conformation, which allows the intrinsic distortion path (IDP) to be calculated, exactly from the high symmetry point to the low symmetry configuration. Results obtained by the approach described here give direct insight into the coupling of electronic structure and nuclear movements.",
publisher = "Swiss Chemical Society",
journal = "Chimia",
title = "Density Functional Theory for the Study of the Multimode Jahn-Teller Effect",
volume = "64",
number = "3",
pages = "161-164",
doi = "10.2533/chimia.2010.161"
}

Zlatar, M., Gruden-Pavlović, M., Schläpfer, C.,& Daul, C.. (2010). Density Functional Theory for the Study of the Multimode Jahn-Teller Effect. in Chimia
Swiss Chemical Society., 64(3), 161-164.
https://doi.org/10.2533/chimia.2010.161

Zlatar M, Gruden-Pavlović M, Schläpfer C, Daul C. Density Functional Theory for the Study of the Multimode Jahn-Teller Effect. in Chimia. 2010;64(3):161-164.
doi:10.2533/chimia.2010.161 .

Zlatar, Matija, Gruden-Pavlović, Maja, Schläpfer, Carl-Wilhelm, Daul, Claude, "Density Functional Theory for the Study of the Multimode Jahn-Teller Effect" in Chimia, 64, no. 3 (2010):161-164,
https://doi.org/10.2533/chimia.2010.161 . .

TY  - JOUR
AU  - Zlatar, Matija
AU  - Gruden-Pavlović, Maja
AU  - Schläpfer, Carl-Wilhelm
AU  - Daul, Claude
PY  - 2010
UR  - https://cer.ihtm.bg.ac.rs/handle/123456789/699
AB  - The multideterminental-DFT approach was performed in order to calculate the Jahn-Teller (JT) parameters for the JT active molecules. Within the harmonic approximation the JT distortion can be analysed as a linear combination of all totally symmetric normal modes in any of the low symmetry minimum energy conformation, which allows to calculate the Intrinsic Distortion Path (IDP), exactly from the high symmetry point to the low symmetry configuration. Results obtained by both methods are consistent and give direct insight into the coupling of electronic structure and nuclear movements. As examples, the results for Cu-3 cluster, cobaltocene and manganocene are reported.
PB  - Elsevier
T2  - Journal of Molecular Structure-Theochem
T1  - Intrinsic Distortion Path in the analysis of the Jahn-Teller effect
VL  - 954
IS  - 1-3
SP  - 86
EP  - 93
DO  - 10.1016/j.theochem.2010.04.020
ER  - 

@article{
author = "Zlatar, Matija and Gruden-Pavlović, Maja and Schläpfer, Carl-Wilhelm and Daul, Claude",
year = "2010",
abstract = "The multideterminental-DFT approach was performed in order to calculate the Jahn-Teller (JT) parameters for the JT active molecules. Within the harmonic approximation the JT distortion can be analysed as a linear combination of all totally symmetric normal modes in any of the low symmetry minimum energy conformation, which allows to calculate the Intrinsic Distortion Path (IDP), exactly from the high symmetry point to the low symmetry configuration. Results obtained by both methods are consistent and give direct insight into the coupling of electronic structure and nuclear movements. As examples, the results for Cu-3 cluster, cobaltocene and manganocene are reported.",
publisher = "Elsevier",
journal = "Journal of Molecular Structure-Theochem",
title = "Intrinsic Distortion Path in the analysis of the Jahn-Teller effect",
volume = "954",
number = "1-3",
pages = "86-93",
doi = "10.1016/j.theochem.2010.04.020"
}

Zlatar, M., Gruden-Pavlović, M., Schläpfer, C.,& Daul, C.. (2010). Intrinsic Distortion Path in the analysis of the Jahn-Teller effect. in Journal of Molecular Structure-Theochem
Elsevier., 954(1-3), 86-93.
https://doi.org/10.1016/j.theochem.2010.04.020

Zlatar M, Gruden-Pavlović M, Schläpfer C, Daul C. Intrinsic Distortion Path in the analysis of the Jahn-Teller effect. in Journal of Molecular Structure-Theochem. 2010;954(1-3):86-93.
doi:10.1016/j.theochem.2010.04.020 .

Zlatar, Matija, Gruden-Pavlović, Maja, Schläpfer, Carl-Wilhelm, Daul, Claude, "Intrinsic Distortion Path in the analysis of the Jahn-Teller effect" in Journal of Molecular Structure-Theochem, 954, no. 1-3 (2010):86-93,
https://doi.org/10.1016/j.theochem.2010.04.020 . .

TY  - CHAP
AU  - Zlatar, Matija
AU  - Schläpfer, Carl-Wilhelm
AU  - Daul, Claude
PY  - 2009
UR  - https://cer.ihtm.bg.ac.rs/handle/123456789/3092
AB  - A new method for the analysis of the adiabatic potential energy surfacesof Jahn–Teller (JT) active molecules is presented. It is based on the analogy betweenthe JT distortion and reaction coordinates. Within the harmonic approximation theJT distortion can be analysed as the linear combination of all totally symmetricnormal modes in the low symmetry minimum energy conformation. Contributionof the normal modes to the distortion, their energy contribution to the JT stabilisationenergy, the forces at high symmetry cusp and detailed distortion path canbe estimated quantitatively. This approach gives direct insight into the coupling ofelectronic structure and nuclear displacements. Further more, it is reviewed howmultideterminental DFT can be applied for the calculation of the JT parameters. Asexamples the results for VCl4, cyclopentadienyl radical and cobaltocene are given.
PB  - Springer, Berlin, Heidelberg
T2  - The Jahn-Teller Effect Fundamentals and Implications for Physics and Chemistry - Springer Series in Chemical Physics
T1  - A New Method to Describe the Multimode Jahn–Teller Effect Using Density Functional Theory
VL  - 97
SP  - 131
EP  - 165
DO  - 10.1007/978-3-642-03432-9_6
ER  - 

@inbook{
author = "Zlatar, Matija and Schläpfer, Carl-Wilhelm and Daul, Claude",
year = "2009",
abstract = "A new method for the analysis of the adiabatic potential energy surfacesof Jahn–Teller (JT) active molecules is presented. It is based on the analogy betweenthe JT distortion and reaction coordinates. Within the harmonic approximation theJT distortion can be analysed as the linear combination of all totally symmetricnormal modes in the low symmetry minimum energy conformation. Contributionof the normal modes to the distortion, their energy contribution to the JT stabilisationenergy, the forces at high symmetry cusp and detailed distortion path canbe estimated quantitatively. This approach gives direct insight into the coupling ofelectronic structure and nuclear displacements. Further more, it is reviewed howmultideterminental DFT can be applied for the calculation of the JT parameters. Asexamples the results for VCl4, cyclopentadienyl radical and cobaltocene are given.",
publisher = "Springer, Berlin, Heidelberg",
journal = "The Jahn-Teller Effect Fundamentals and Implications for Physics and Chemistry - Springer Series in Chemical Physics",
booktitle = "A New Method to Describe the Multimode Jahn–Teller Effect Using Density Functional Theory",
volume = "97",
pages = "131-165",
doi = "10.1007/978-3-642-03432-9_6"
}

Zlatar, M., Schläpfer, C.,& Daul, C.. (2009). A New Method to Describe the Multimode Jahn–Teller Effect Using Density Functional Theory. in The Jahn-Teller Effect Fundamentals and Implications for Physics and Chemistry - Springer Series in Chemical Physics
Springer, Berlin, Heidelberg., 97, 131-165.
https://doi.org/10.1007/978-3-642-03432-9_6

Zlatar M, Schläpfer C, Daul C. A New Method to Describe the Multimode Jahn–Teller Effect Using Density Functional Theory. in The Jahn-Teller Effect Fundamentals and Implications for Physics and Chemistry - Springer Series in Chemical Physics. 2009;97:131-165.
doi:10.1007/978-3-642-03432-9_6 .

Zlatar, Matija, Schläpfer, Carl-Wilhelm, Daul, Claude, "A New Method to Describe the Multimode Jahn–Teller Effect Using Density Functional Theory" in The Jahn-Teller Effect Fundamentals and Implications for Physics and Chemistry - Springer Series in Chemical Physics, 97 (2009):131-165,
https://doi.org/10.1007/978-3-642-03432-9_6 . .

TY  - CHAP
AU  - Zlatar, Matija
AU  - Schläpfer, Carl-Wilhelm
AU  - Daul, Claude
PY  - 2009
UR  - https://cer.ihtm.bg.ac.rs/handle/123456789/2665
AB  - A new method for the analysis of the adiabatic potential energy surfaces
of Jahn–Teller (JT) active molecules is presented. It is based on the analogy between
the JT distortion and reaction coordinates. Within the harmonic approximation the
JT distortion can be analysed as the linear combination of all totally symmetric
normal modes in the low symmetry minimum energy conformation. Contribution
of the normal modes to the distortion, their energy contribution to the JT stabilisation
energy, the forces at high symmetry cusp and detailed distortion path can
be estimated quantitatively. This approach gives direct insight into the coupling of
electronic structure and nuclear displacements. Further more, it is reviewed how
multideterminental DFT can be applied for the calculation of the JT parameters. As
examples the results for VCl4, cyclopentadienyl radical and cobaltocene are given.
PB  - Springer, Berlin, Heidelberg
T2  - The Jahn-Teller Effect Fundamentals and Implications for Physics and Chemistry - Springer Series in Chemical Physics
T1  - A New Method to Describe the Multimode Jahn–Teller Effect Using Density Functional Theory
VL  - 97
SP  - 131
EP  - 165
DO  - 10.1007/978-3-642-03432-9_6
ER  - 

@inbook{
author = "Zlatar, Matija and Schläpfer, Carl-Wilhelm and Daul, Claude",
year = "2009",
abstract = "A new method for the analysis of the adiabatic potential energy surfaces
of Jahn–Teller (JT) active molecules is presented. It is based on the analogy between
the JT distortion and reaction coordinates. Within the harmonic approximation the
JT distortion can be analysed as the linear combination of all totally symmetric
normal modes in the low symmetry minimum energy conformation. Contribution
of the normal modes to the distortion, their energy contribution to the JT stabilisation
energy, the forces at high symmetry cusp and detailed distortion path can
be estimated quantitatively. This approach gives direct insight into the coupling of
electronic structure and nuclear displacements. Further more, it is reviewed how
multideterminental DFT can be applied for the calculation of the JT parameters. As
examples the results for VCl4, cyclopentadienyl radical and cobaltocene are given.",
publisher = "Springer, Berlin, Heidelberg",
journal = "The Jahn-Teller Effect Fundamentals and Implications for Physics and Chemistry - Springer Series in Chemical Physics",
booktitle = "A New Method to Describe the Multimode Jahn–Teller Effect Using Density Functional Theory",
volume = "97",
pages = "131-165",
doi = "10.1007/978-3-642-03432-9_6"
}

Zlatar, M., Schläpfer, C.,& Daul, C.. (2009). A New Method to Describe the Multimode Jahn–Teller Effect Using Density Functional Theory. in The Jahn-Teller Effect Fundamentals and Implications for Physics and Chemistry - Springer Series in Chemical Physics
Springer, Berlin, Heidelberg., 97, 131-165.
https://doi.org/10.1007/978-3-642-03432-9_6

Zlatar M, Schläpfer C, Daul C. A New Method to Describe the Multimode Jahn–Teller Effect Using Density Functional Theory. in The Jahn-Teller Effect Fundamentals and Implications for Physics and Chemistry - Springer Series in Chemical Physics. 2009;97:131-165.
doi:10.1007/978-3-642-03432-9_6 .

Zlatar, Matija, Schläpfer, Carl-Wilhelm, Daul, Claude, "A New Method to Describe the Multimode Jahn–Teller Effect Using Density Functional Theory" in The Jahn-Teller Effect Fundamentals and Implications for Physics and Chemistry - Springer Series in Chemical Physics, 97 (2009):131-165,
https://doi.org/10.1007/978-3-642-03432-9_6 . .

TY  - JOUR
AU  - Zlatar, Matija
AU  - Schläpfer, Carl-Wilhelm
AU  - Fowe, Emmanuel Penka
AU  - Daul, Claude
PY  - 2009
UR  - https://cer.ihtm.bg.ac.rs/handle/123456789/510
AB  - A detailed discussion of the potential energy surface of bis(cyclopentadienyl)cobalt(II), cobaltocene, is given. Vibronic coupling coefficients are calculated using density functional theory (DFT). Results are in good agreement with experimental findings. On the basis of our calculation, there is no second-order Jahn-Teller (JT) effect as predicted by group theory. The JT distortion can be expressed as a linear combination of all totally symmetric normal modes of the low-symmetry, minimum-energy conformation. The out-of-plane ring deformation is the most important mode. The JT distortion is analyzed by seeking the path of minimal energy of the adiabatic potential energy surface.
PB  - Int Union Pure Applied Chemistry, Res Triangle Pk
T2  - Pure and Applied Chemistry
T1  - Density functional theory study of the Jahn-Teller effect in cobaltocene
VL  - 81
IS  - 8
SP  - 1397
EP  - 1411
DO  - 10.1351/PAC-CON-08-06-04
ER  - 

@article{
author = "Zlatar, Matija and Schläpfer, Carl-Wilhelm and Fowe, Emmanuel Penka and Daul, Claude",
year = "2009",
abstract = "A detailed discussion of the potential energy surface of bis(cyclopentadienyl)cobalt(II), cobaltocene, is given. Vibronic coupling coefficients are calculated using density functional theory (DFT). Results are in good agreement with experimental findings. On the basis of our calculation, there is no second-order Jahn-Teller (JT) effect as predicted by group theory. The JT distortion can be expressed as a linear combination of all totally symmetric normal modes of the low-symmetry, minimum-energy conformation. The out-of-plane ring deformation is the most important mode. The JT distortion is analyzed by seeking the path of minimal energy of the adiabatic potential energy surface.",
publisher = "Int Union Pure Applied Chemistry, Res Triangle Pk",
journal = "Pure and Applied Chemistry",
title = "Density functional theory study of the Jahn-Teller effect in cobaltocene",
volume = "81",
number = "8",
pages = "1397-1411",
doi = "10.1351/PAC-CON-08-06-04"
}

Zlatar, M., Schläpfer, C., Fowe, E. P.,& Daul, C.. (2009). Density functional theory study of the Jahn-Teller effect in cobaltocene. in Pure and Applied Chemistry
Int Union Pure Applied Chemistry, Res Triangle Pk., 81(8), 1397-1411.
https://doi.org/10.1351/PAC-CON-08-06-04

Zlatar M, Schläpfer C, Fowe EP, Daul C. Density functional theory study of the Jahn-Teller effect in cobaltocene. in Pure and Applied Chemistry. 2009;81(8):1397-1411.
doi:10.1351/PAC-CON-08-06-04 .

Zlatar, Matija, Schläpfer, Carl-Wilhelm, Fowe, Emmanuel Penka, Daul, Claude, "Density functional theory study of the Jahn-Teller effect in cobaltocene" in Pure and Applied Chemistry, 81, no. 8 (2009):1397-1411,
https://doi.org/10.1351/PAC-CON-08-06-04 . .