@ARTICLE{
author={Stepanovic Stepan M,Lai Rui,Elstner Marcus,Gruden Maja A,Garcia-Fernandez Pablo,Cui Qiang},
year={2020},
title={Improvement of d-d interactions in density functional tight binding for transition metal ions with a ligand field model: assessment of a DFTB3+U model on nickel coordination compounds},
journal={PHYSICAL CHEMISTRY CHEMICAL PHYSICS},
volume={22},
number={46},
pages={27084-27095},
document_type={Article},
} 

@ARTICLE{
author={Vujovic Milena,Huynh Mioy,Steiner Sebastian,Garcia-Fernandez Pablo,Elstner Marcus,Cui Qiang,Gruden Maja A},
year={2019},
title={Exploring the applicability of density functional tight binding to transition metal ions. Parameterization for nickel with the spin-polarized DFTB3 model},
journal={JOURNAL OF COMPUTATIONAL CHEMISTRY},
volume={40},
number={2},
pages={400-413},
document_type={Article},
} 

@ARTICLE{
author={Fitzpatrick AJ,Stepanovic Stepan M,Mueller-Bunz H,Gruden-Pavlovic Maja A,Garcia-Fernandez Pablo,Morgan GG},
year={2016},
title={Challenges in assignment of orbital populations in a high spin manganese(III) complex},
journal={DALTON TRANSACTIONS},
volume={45},
number={15},
pages={6702-6708},
document_type={Article},
} 

@ARTICLE{
author={Zlatar Matija S,Gruden Maja A,Vassilyeva Olga Yu,Buvaylo Elena A,Ponomarev AN,Zvyagin SA,Wosnitza J,Krzystek J,Garcia-Fernandez Pablo,Duboc Carole},
year={2016},
title={Origin of the Zero-Field Splitting in Mononuclear Octahedral Mn-IV Complexes: A Combined Experimental and Theoretical Investigation},
journal={INORGANIC CHEMISTRY},
volume={55},
number={3},
pages={1192-1201},
document_type={Article},
} 

@ARTICLE{
author={Peric Marko R,Garcia-Fuente Amador,Zlatar Matija S,Daul Claude,Stepanovic Stepan M,Garcia-Fernandez Pablo,Gruden-Pavlovic Maja A},
year={2015},
title={Magnetic Anisotropy in "Scorpionate" First-Row Transition-Metal Complexes: A Theoretical Investigation},
journal={CHEMISTRY-A EUROPEAN JOURNAL},
volume={21},
number={9},
pages={3716-3726},
document_type={Article},
} 

@ARTICLE{
author={Garcia-Fernandez Pablo,Antonio Aramburu Jose,Moreno Miguel,Zlatar Matija S,Gruden-Pavlovic Maja A},
year={2014},
title={A Practical Computational Approach to Study Molecular Instability Using the Pseudo-Jahn-Teller Effect},
journal={JOURNAL OF CHEMICAL THEORY AND COMPUTATION},
volume={10},
number={4},
pages={1824-1833},
document_type={Article},
} 

@ARTICLE{
author={Gruden-Pavlovic Maja A,Peric Marko R,Zlatar Matija S,Garcia-Fernandez Pablo},
year={2014},
title={Theoretical study of the magnetic anisotropy and magnetic tunnelling in mononuclear Ni(II) complexes with potential molecular magnet behavior},
journal={CHEMICAL SCIENCE},
volume={5},
number={4},
pages={1453-1462},
document_type={Article},
} 

@ARTICLE{
author={Garcia-Fernandez Pablo,Andjelkovic Ljubica D,Zlatar Matija S,Gruden-Pavlovic Maja A,Dreuw Andreas},
year={2013},
title={A simple monomer-based model-Hamiltonian approach to combine excitonic coupling and Jahn-Teller theory},
journal={JOURNAL OF CHEMICAL PHYSICS},
volume={139},
number={17},
pages={-},
document_type={Article},
} 

@ARTICLE{
author={Ramanantoanina Harry,Zlatar Matija S,Garcia-Fernandez Pablo,Daul Claude,Gruden-Pavlovic Maja A},
year={2013},
title={General treatment of the multimode Jahn-Teller effect: study of fullerene cations},
journal={PHYSICAL CHEMISTRY CHEMICAL PHYSICS},
volume={15},
number={4},
pages={1252-1259},
document_type={Article},
} 

@ARTICLE{
author={Gruden-Pavlovic Maja A,Garcia-Fernandez Pablo,Andjelkovic Ljubica D,Daul Claude,Zlatar Matija S},
year={2011},
title={Treatment of the Multimode Jahn-Teller Problem in Small Aromatic Radicals},
journal={JOURNAL OF PHYSICAL CHEMISTRY A},
volume={115},
number={39},
pages={10801-10813},
document_type={Article},
}