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

Maja Gruden, Ljubica Andjeklović, Akkarapattiakal Kuriappan Jissy, +4

Journal of Computational Chemistry

Organic MoleculesMolecular KineticsEngineeringPhysicsNatural Sciences +12

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

Maja Gruden, Marko Perić, Matija Zlatar, +1

Chemical Science

Magnetic MoleculesMagnetic PropertiesEngineeringLow-dimensional MagnetismTheoretical Inorganic Chemistry +18

Dissociative electron attachment and electronic excitation in Fe(CO)₅

Michael Allan, Michal Lacko, Péter Papp, +5

Physical Chemistry Chemical Physics

Spectroscopic and quantum chemical investigations of substituent effects on the azo-hydrazone tautomerism and acid–base properties of arylazo pyridone dyes

Jasmina Dostanić, Dušan Mijin, Gordana Uščumlić, +3

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy

Organic Material ChemistryChemical EngineeringEngineeringOrganic ChemistryArylazo Pyridone Dyes +4

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

Matija Zlatar, Maja Gruden, Olga Yu. Vassilyeva, +7

Inorganic Chemistry

Excited States of Pt(PF₃)₄ and Their Role in Focused Electron Beam Nanofabrication

Matija Zlatar, Michael Allan, Juraj Fedor

The Journal of Physical Chemistry C

Localized Excited StateEngineeringComputational ChemistryChemistryElectronic Excited State +16

Assessment of TD-DFT and LF-DFT for study of <i>d</i> − <i>d</i> transitions in first row transition metal hexaaqua complexes

Filip Vlahović, Marko Perić, Maja Gruden, +1

The Journal of Chemical Physics

Inorganic ChemistryEngineeringPhysicsNatural SciencesCoordination Complex +13

Structural aspects of 4-aminoquinolines as reversible inhibitors of human acetylcholinesterase and butyrylcholinesterase

Anita Bosak, Dejan Opsenica, Goran Šinko, +2

Chemico-Biological Interactions

Medicinal ChemistryBiochemistryNatural SciencesMedicineReversible Inhibitors +9

Density functional theory study of the Jahn-Teller effect in cobaltocene

Matija Zlatar, Carl‐Wilhelm Schläpfer, Emmanuel Penka Fowe, +1

Pure and Applied Chemistry

Inorganic ChemistryVibronic InteractionMinimal EnergyJahn-teller EffectSymmetric Normal Modes +13

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

S. Stepanović, Ljubica Andjelković, Matija Zlatar, +3

Inorganic Chemistry

Inorganic ChemistrySpintronicsCoordination PatternsEngineeringPhysics +11