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Parallel Interactions at Large Horizontal Displacement in Pyridine-Pyridine and Benzene-Pyridine Dimers 

Ninković, Dragan; Andrić, Jelena M.; Zarić, Snežana D. (Wiley-V C H Verlag Gmbh, Weinheim, 2013)
A study of crystal structures from the Cambridge Structural Database (CSD) and DFT calculations reveals that parallel pyridinepyridine and benzenepyridine interactions at large horizontal displacements (offsets) can be ...
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What Are the Preferred Horizontal Displacements in Parallel Aromatic-Aromatic Interactions? Significant Interactions at Large Displacements 

Ninković, Dragan; Janjić, Goran V.; Veljković, Dušan Ž.; Sredojević, Dušan N.; Zarić, Snežana D. (Wiley-Blackwell, Malden, 2011)
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Stacking of Benzene with Metal Chelates: Calculated CCSD(T)/CBS Interaction Energies and Potential-Energy Curves 

Malenov, Dušan P.; Ninković, Dragan; Sredojević, Dušan N.; Zarić, Snežana D. (Wiley-V C H Verlag Gmbh, Weinheim, 2014)
Accurate values for the energies of stacking interactions of nickel-and copper-based six-membered chelate rings with benzene are calculated at the CCSD(T)/CBS level. The results show that calculations made at the omega ...
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Parallel Water/Aromatic Interactions of Non-Coordinated and Coordinated Water 

Vojislavljević-Vasilev, Dubravka; Janjić, Goran V.; Medaković, Vesna; Blagojević, Jelena P.; Zarić, Snežana D. (Wiley-V C H Verlag Gmbh, Weinheim, 2014)
The parallel interactions of non-coordinated and coordinated water molecules with an aromatic ring were studied by analyzing data in the Cambridge structural database (CSD) and by using quantum chemical calculations. The ...
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Hydrogen Bonding between Metal-Ion Complexes and Noncoordinated Water: Electrostatic Potentials and Interaction Energies 

Andrić, Jelena M.; Misini-Ignjatović, Majda; Murray, Jane S.; Politzer, Peter; Zarić, Snežana D. (Wiley-V C H Verlag Gmbh, Weinheim, 2016)
The hydrogen bonding of noncoordinated water molecules to each other and to water molecules that are coordinated to metal-ion complexes has been investigated by means of a search of the Cambridge Structural Database (CSD) ...
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Stacking Interactions of Ni(acac) Chelates with Benzene: Calculated Interaction Energies 

Sredojević, Dušan N.; Ninković, Dragan; Janjić, Goran V.; Zhou, Jia; Hall, Michael B.; Zarić, Snežana D. (Wiley-V C H Verlag Gmbh, Weinheim, 2013)
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Stacking of Metal Chelates with Benzene: Can Dispersion-Corrected DFT Be Used to Calculate Organic-Inorganic Stacking? 

Malenov, Dušan P.; Ninković, Dragan; Zarić, Snežana D. (Wiley-V C H Verlag Gmbh, Weinheim, 2015)
CCSD(T)/CBS energies for stacking of nickel and copper chelates are calculated and used as benchmark data for evaluating the performance of dispersion-corrected density functionals for calculating the interaction energies. ...
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Insight into the Interactions of Amyloid -Sheets with Graphene Flakes: Scrutinizing the Role of Aromatic Residues in Amyloids that Interact with Graphene 

Božinovski, Dragana M.; Petrović, Predrag; Belić, Milivoj R.; Zarić, Snežana D. (Wiley-V C H Verlag Gmbh, Weinheim, 2018)
The interaction of amyloid -sheet segments with graphene-flake models is investigated by using DFT calculations. The structure of -sheets of selected amyloid segments is based on crystal structures obtained from the Protein ...
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Corrigendum to: Stacking of Benzene with Metal Chelates: Calculated CCSD(T)/CBS Interaction Energies and Potential-Energy Curves (ChemPhysChem, (2014), 15, 12, (2458-2461), 10.1002/cphc.201402114) 

Malenov, Dušan P.; Ninković, Dragan; Sredojević, Dušan N.; Zarić, Snežana D. (Chemphyschem, 2018)
In the above paper the results of the calculations performed with incompletely optimized structure of [Ni(C3H3O2)(HCO2)] were presented. In the optimized structure of [Ni(C3H3O2)(HCO2)], the electrostatic potential above ...

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Year published 2018 (2)2016 (1)2015 (1)2014 (2)2013 (2)2011 (1)Document TypeArticle (8)Contribution To Periodical (1)VersionPublished version (9)AccessRestricted Access (9)Journal/Monograph
Chemphyschem (9)
RankM21 (9)Subjectdensity functional calculations (3)density functional theory (3)noncovalent interactions (3)ab initio calculations (2)computational chemistry (2)... View More

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