List of works - Maja Gruden

A Non-Heme Iron Photocatalyst for Light-Driven Aerobic Oxidation of Methanol

scientific article published on 15 January 2018

A Non-Heme Iron Photocatalyst for Light-Driven Aerobic Oxidation of Methanol

A Practical Computational Approach to Study Molecular Instability Using the Pseudo-Jahn–Teller Effect

scientific article published on 12 March 2014

A density functional study of the spin state energetics of polypyrazolylborato complexes of first-row transition metals

scientific article published on 01 July 2014

A simple monomer-based model-Hamiltonian approach to combine excitonic coupling and Jahn-Teller theory.

scientific article published in November 2013

Application of Density Functional and Density Functional Based Ligand Field Theory to Spin States

article published in 2015

Assessment of TD-DFT and LF-DFT for study of d - d transitions in first row transition metal hexaaqua complexes.

scientific article published in June 2015

Benchmarking density functional tight binding models for barrier heights and reaction energetics of organic molecules.

scientific article published on 24 July 2017

Challenges in assignment of orbital populations in a high spin manganese(III) complex.

scientific article

Cobalt(II) and cadmium(II) compounds with adamantane-1-sulfonic acid

Composition related properties of (Yb,Y)2O3 nanoparticles synthesized by controlled thermal degradation of AA complexes

article

Computational analysis of tris(1,2-ethanediamine) cobalt(III) complex ion: calculation of the 59Co shielding tensor using LF-DFT

Computational study of the spin-state energies and UV-Vis spectra of bis(1,4,7-triazacyclononane) complexes of some first-row transition metal cations.

scientific article published in May 2013

Conformational analysis of EDTA-type chromium(III) complexes with β-propionato metal chelate rings

Conformational analysis of octa- and tetrabromo tetraphenylporphyrins and their Ni(II) and Tb(III) complexes

scientific article published on 01 August 2004

Conformational analysis of octa- and tetrahalogenated tetraphenylporphyrins and their metal derivatives

article published in 2001

Consistent force field for metalloporphyrins

Coordination preferences of NNO and NNS Schiff base ligands with Co(III) complexes: Synthesis, characterization and DFT calculation

scientific article published in 2022

DFT and MM description of the structure and magnetic properties of manganese complexes with X-phenylcyanamido bridging ligand

DFT investigation of the influence of Jahn–Teller distortion on the aromaticity in square-planar arsenic and antimony clusters

scholarly article by Marko Perić et al published September 2014 in Polyhedron

DFT study of the Jahn–Teller effect in Cu(II) chelate complexes

Decarbonylative Dibromination of 5-Phenylthiophene-2-carbaldehyde with Bromine

scholarly article by Igor M. Opsenica et al published 24 August 2016 in Synthesis

Density Functional Theory Study of the Multimode Jahn-Teller Effect – Ground State Distortion of Benzene Cation

Density functional theory calculation of lipophilicity for organophosphate type pesticides

Density functional theory for the study of the multimode Jahn-Teller effect

scientific article published in January 2010

Density functional theory study of the magnetic coupling interaction in a series of binuclear oxalate complexes

Density functional theory study of the multimode Jahn-Teller problem in the fullerene anion

Density functional theory study of the multimode Jahn–Teller problem in the open-shell corannulenes and coronenes

Experimental and Theoretical Identification of the Origin of Magnetic Anisotropy in Intermediate Spin Ground State Iron(III) Complexes

scientific article published on 15 February 2018

Experimental and theoretical investigation of octahedral and square-planar isothiocyanato complexes of Ni(II) with acylhydrazones of 2-(diphenylphosphino)benzaldehyde

Exploring the applicability of density functional tight binding to transition metal ions. Parameterization for nickel with the spin-polarized DFTB3 model

scientific article published on 09 October 2018

General treatment of the multimode Jahn-Teller effect: study of fullerene cations.

scientific article

Gold(I)-Catalyzed Domino Cyclizations of Diynes for the Synthesis of Functionalized Cyclohexenone Derivatives. Total Synthesis of (−)-Gabosine H and (−)-6-epi-Gabosine H

scientific article published on 26 July 2016

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

scientific article published on 21 November 2020

Intrinsic Distortion Path in the analysis of the Jahn–Teller effect

Lewis versus Brønsted Acid Activation of a Mn(IV) Catalyst for Alkene Oxidation

scientific article published on 18 October 2019

Lipophilicity assessment of ruthenium(II)-arene complexes by the means of reversed-phase thin-layer chromatography and DFT calculations.

scientific article published on 22 January 2014

Magnetic Anisotropy in “Scorpionate” First-Row Transition-Metal Complexes: A Theoretical Investigation

scientific article published on 15 January 2015

Magnetic couplings mediated through the non-covalent interactions

article published in 2012

Magnetic criteria of aromaticity in a benzene cation and anion: how does the Jahn–Teller effect influence the aromaticity?

Mechanochemical synthesis of stoichiometric nickel and nickel-zinc ferrite powders with Nicolson-Ross analysis of absorption coefficients

Molecular Mechanics Study of Nickel(II) Octaethylporphyrin Adsorbed on Graphite(0001).

scientific article published on 21 August 2007

Molecular mechanics description of the stabilized effects in (ethylenediamine-N,N′-diacetato)chromate(III) dinuclear complex bridged by pyrazole-3,5-dicarboxylate: DFT calculations of magnetic properties

Ni(II) complexes with neutral and dianionic form of 2,6-diacetylpyridine bis(acylhydrazones). Crystal structure of bis[dioxo-2,6-pyridinediylbis(ethylidyne-1-hydrazinyl-2-ylidene)diacetic acid]nickel(II) perchlorate

scholarly article by G. Pelizzi et al published June 2001 in Inorganic Chemistry Communications

Nucleus-independent chemical shift profiles along the intrinsic distortion path for Jahn-Teller active molecules. Study on cyclopentadienyl radical and cobaltocene

Origin of the Zero-Field Splitting in Mononuclear Octahedral Mn(IV) Complexes: A Combined Experimental and Theoretical Investigation.

scientific article published on 8 January 2016

Resolving the origin of the multimode Jahn-Teller effect in metallophthalocyanines

scientific article published on 12 October 2016

Role of spin state and ligand charge in coordination patterns in complexes of 2,6-diacetylpyridinebis(semioxamazide) with 3d-block metal ions: a density functional theory study.

scientific article

Rotating Iron and Titanium Sandwich Complexes

scientific article

Selective Photo-Induced Oxidation with O2 of a Non-Heme Iron(III) Complex to a Bis(imine-pyridyl)iron(II) Complex

scientific article published on 30 March 2018

Spherical aromaticity of Jahn–Teller active fullerene ions

Spin state relaxation of iron complexes: The case for OPBE and S12g

Spinning around in Transition-Metal Chemistry

scientific article published on 14 November 2016

Stabilizing non-covalent interactions of ligand aromatic moieties and proline in ligand–protein systems

Structural analysis of conformational flexibility in (aqua)(propanediamine-N,N ′-diacetato-N-propionato)chromium(III) dihydrate. Crystal structure ofcis-polar,trans(H2O,O5)-[Cr(1,3-pddap)(H2O)]·2H2O

Structural characterization and conformational analysis of (aqua)(ethylenediamine-N,N,N′-triacetato)chromium(III) monohydrate complex. Crystal structure of the cis-equatorial isomer of [Cr(ed3a)(H2O)]·H2O

Substituted naphthalenes: Stability, conformational flexibility and description of bonding based on ETS-NOCV method

Substrate stereocontrol in the intramolecular organocatalyzed Tsuji-Trost reaction: enantioselective synthesis of allokainates.

scientific article

Synthesis and in vitro anticancer activity of octahedral platinum(IV) complexes with cyclohexyl-functionalized ethylenediamine-N,N'-diacetate-type ligands.

scientific article published on June 2010

Synthesis, characterization, DFT calculation and biological activity of square-planar Ni(II) complexes with tridentate PNO ligands and monodentate pseudohalides. Part II.

scientific article published on 22 September 2014

Synthesis, characterization, DFT calculations, and antimicrobial activity of Pd(II) and Co(III) complexes with the condensation derivative of 2-(diphenylphosphino)benzaldehyde and Girard’s T reagent

The Irony of Manganocene: An Interplay between the Jahn–Teller Effect and Close-Lying Electronic and Spin States

scientific article published on 28 January 2019

The choice of the exchange-correlation functional for the determination of the jahn-teller parameters by the density functional theory

The role of spin states in the catalytic mechanism of the intra- and extradiol cleavage of catechols by O2.

scientific article

Theoretical study of nitrodibenzofurans: A possible relationship between molecular properties and mutagenic activity.

scientific article published on 16 July 2016

Theoretical study of the magnetic anisotropy and magnetic tunnelling in mononuclear Ni(ii) complexes with potential molecular magnet behavior

Total synthesis and biological evaluation of atrop-O-benzyl-desmethylabyssomicin C

scientific article published on 28 August 2014

Treatment of the Multimode Jahn–Teller Problem in Small Aromatic Radicals

scientific article published on 14 September 2011

Unique mononuclear Mn(II) complexes of an end-off compartmental Schiff base ligand: experimental and theoretical studies on their bio-relevant catalytic promiscuity.

scientific article published on 19 July 2016

in/out Isomerism of cyclophanes: a theoretical account of 2,6,15-trithia-[34,10][7]metacyclophane and [34,10][7]metacyclophane as well as their halogen substituted analogues

scientific article published on 24 March 2017

List of works by Maja Gruden

A Non-Heme Iron Photocatalyst for Light-Driven Aerobic Oxidation of Methanol

A Non-Heme Iron Photocatalyst for Light-Driven Aerobic Oxidation of Methanol

A Practical Computational Approach to Study Molecular Instability Using the Pseudo-Jahn–Teller Effect

A density functional study of the spin state energetics of polypyrazolylborato complexes of first-row transition metals

A simple monomer-based model-Hamiltonian approach to combine excitonic coupling and Jahn-Teller theory.

Application of Density Functional and Density Functional Based Ligand Field Theory to Spin States

Assessment of TD-DFT and LF-DFT for study of d - d transitions in first row transition metal hexaaqua complexes.

Benchmarking density functional tight binding models for barrier heights and reaction energetics of organic molecules.

Challenges in assignment of orbital populations in a high spin manganese(III) complex.

Cobalt(II) and cadmium(II) compounds with adamantane-1-sulfonic acid

Composition related properties of (Yb,Y)2O3 nanoparticles synthesized by controlled thermal degradation of AA complexes

Computational analysis of tris(1,2-ethanediamine) cobalt(III) complex ion: calculation of the 59Co shielding tensor using LF-DFT

Computational study of the spin-state energies and UV-Vis spectra of bis(1,4,7-triazacyclononane) complexes of some first-row transition metal cations.

Conformational analysis of EDTA-type chromium(III) complexes with β-propionato metal chelate rings

Conformational analysis of octa- and tetrabromo tetraphenylporphyrins and their Ni(II) and Tb(III) complexes

Conformational analysis of octa- and tetrahalogenated tetraphenylporphyrins and their metal derivatives

Consistent force field for metalloporphyrins

Coordination preferences of NNO and NNS Schiff base ligands with Co(III) complexes: Synthesis, characterization and DFT calculation

DFT and MM description of the structure and magnetic properties of manganese complexes with X-phenylcyanamido bridging ligand

DFT investigation of the influence of Jahn–Teller distortion on the aromaticity in square-planar arsenic and antimony clusters

DFT study of the Jahn–Teller effect in Cu(II) chelate complexes

Decarbonylative Dibromination of 5-Phenylthiophene-2-carbaldehyde with Bromine

Density Functional Theory Study of the Multimode Jahn-Teller Effect – Ground State Distortion of Benzene Cation

Density functional theory calculation of lipophilicity for organophosphate type pesticides

Density functional theory for the study of the multimode Jahn-Teller effect

Density functional theory study of the magnetic coupling interaction in a series of binuclear oxalate complexes

Density functional theory study of the multimode Jahn-Teller problem in the fullerene anion

Density functional theory study of the multimode Jahn–Teller problem in the open-shell corannulenes and coronenes

Experimental and Theoretical Identification of the Origin of Magnetic Anisotropy in Intermediate Spin Ground State Iron(III) Complexes

Experimental and theoretical investigation of octahedral and square-planar isothiocyanato complexes of Ni(II) with acylhydrazones of 2-(diphenylphosphino)benzaldehyde

Exploring the applicability of density functional tight binding to transition metal ions. Parameterization for nickel with the spin-polarized DFTB3 model

General treatment of the multimode Jahn-Teller effect: study of fullerene cations.

Gold(I)-Catalyzed Domino Cyclizations of Diynes for the Synthesis of Functionalized Cyclohexenone Derivatives. Total Synthesis of (−)-Gabosine H and (−)-6-epi-Gabosine H

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

Intrinsic Distortion Path in the analysis of the Jahn–Teller effect

Lewis versus Brønsted Acid Activation of a Mn(IV) Catalyst for Alkene Oxidation

Lipophilicity assessment of ruthenium(II)-arene complexes by the means of reversed-phase thin-layer chromatography and DFT calculations.

Magnetic Anisotropy in “Scorpionate” First-Row Transition-Metal Complexes: A Theoretical Investigation

Magnetic couplings mediated through the non-covalent interactions

Magnetic criteria of aromaticity in a benzene cation and anion: how does the Jahn–Teller effect influence the aromaticity?

Mechanochemical synthesis of stoichiometric nickel and nickel-zinc ferrite powders with Nicolson-Ross analysis of absorption coefficients

Molecular Mechanics Study of Nickel(II) Octaethylporphyrin Adsorbed on Graphite(0001).

Molecular mechanics description of the stabilized effects in (ethylenediamine-N,N′-diacetato)chromate(III) dinuclear complex bridged by pyrazole-3,5-dicarboxylate: DFT calculations of magnetic properties

Ni(II) complexes with neutral and dianionic form of 2,6-diacetylpyridine bis(acylhydrazones). Crystal structure of bis[dioxo-2,6-pyridinediylbis(ethylidyne-1-hydrazinyl-2-ylidene)diacetic acid]nickel(II) perchlorate

Nucleus-independent chemical shift profiles along the intrinsic distortion path for Jahn-Teller active molecules. Study on cyclopentadienyl radical and cobaltocene

Origin of the Zero-Field Splitting in Mononuclear Octahedral Mn(IV) Complexes: A Combined Experimental and Theoretical Investigation.

Resolving the origin of the multimode Jahn-Teller effect in metallophthalocyanines

Role of spin state and ligand charge in coordination patterns in complexes of 2,6-diacetylpyridinebis(semioxamazide) with 3d-block metal ions: a density functional theory study.

Rotating Iron and Titanium Sandwich Complexes

Selective Photo-Induced Oxidation with O2 of a Non-Heme Iron(III) Complex to a Bis(imine-pyridyl)iron(II) Complex

Spherical aromaticity of Jahn–Teller active fullerene ions

Spin state relaxation of iron complexes: The case for OPBE and S12g

Spinning around in Transition-Metal Chemistry

Stabilizing non-covalent interactions of ligand aromatic moieties and proline in ligand–protein systems

Structural analysis of conformational flexibility in (aqua)(propanediamine-N,N ′-diacetato-N-propionato)chromium(III) dihydrate. Crystal structure ofcis-polar,trans(H2O,O5)-[Cr(1,3-pddap)(H2O)]·2H2O

Structural characterization and conformational analysis of (aqua)(ethylenediamine-N,N,N′-triacetato)chromium(III) monohydrate complex. Crystal structure of the cis-equatorial isomer of [Cr(ed3a)(H2O)]·H2O

Substituted naphthalenes: Stability, conformational flexibility and description of bonding based on ETS-NOCV method

Substrate stereocontrol in the intramolecular organocatalyzed Tsuji-Trost reaction: enantioselective synthesis of allokainates.

Synthesis and in vitro anticancer activity of octahedral platinum(IV) complexes with cyclohexyl-functionalized ethylenediamine-N,N'-diacetate-type ligands.

Synthesis, characterization, DFT calculation and biological activity of square-planar Ni(II) complexes with tridentate PNO ligands and monodentate pseudohalides. Part II.

Synthesis, characterization, DFT calculations, and antimicrobial activity of Pd(II) and Co(III) complexes with the condensation derivative of 2-(diphenylphosphino)benzaldehyde and Girard’s T reagent

The Irony of Manganocene: An Interplay between the Jahn–Teller Effect and Close-Lying Electronic and Spin States

The choice of the exchange-correlation functional for the determination of the jahn-teller parameters by the density functional theory

The role of spin states in the catalytic mechanism of the intra- and extradiol cleavage of catechols by O2.

Theoretical study of nitrodibenzofurans: A possible relationship between molecular properties and mutagenic activity.

Theoretical study of the magnetic anisotropy and magnetic tunnelling in mononuclear Ni(ii) complexes with potential molecular magnet behavior

Total synthesis and biological evaluation of atrop-O-benzyl-desmethylabyssomicin C

Treatment of the Multimode Jahn–Teller Problem in Small Aromatic Radicals

Unique mononuclear Mn(II) complexes of an end-off compartmental Schiff base ligand: experimental and theoretical studies on their bio-relevant catalytic promiscuity.

in/out Isomerism of cyclophanes: a theoretical account of 2,6,15-trithia-[34,10][7]metacyclophane and [34,10][7]metacyclophane as well as their halogen substituted analogues