| Issue Date | Title | Author(s) | Type | Мp-cat. |
| 2017 | Synthesis, characterization, DFT calculations and antimicrobial activity of Cd(II) complexes with the condensation product of 2-quinolinecarboxaldehyde and Girard's T reagent | Romanović, Mima ; Čobeljić, Božidar ; Pevec, Andrej; Turel, Iztok; Grubišić, Sonja ; Radanović, Dušanka D. ; Anđelković, Katarina K. ; Milenković, Marina ; Milenković, Milica R.  | Article | |
| 2017 | Assessing the dispersive and electrostatic components of the selenium-aromatic interaction energy by DFT | Senćanski, Milan ; Đorđević, Ivana ; Grubišić, Sonja  | Article | |
| 2016 | Chain length, temperature and solvent effects on the structural properties of alpha-aminoisobutyric acid homooligopeptides | Grubišić, Sonja ; Chandramouli, Balasubramanian; Barone, Vincenzo; Brancato, Giuseppe | Article | |
| 2016 | Theoretical Study of the Nature od S-π Interactions, THeir Role in Activation Process of Dopamine D2 receptor and Comparison with Se-π Systems | Senćanski, Milan ; Grubišić, Sonja M.  | Conference Paper | |
| 2016 | DFT examination of Dispersive and Electrostatic Contributions to Selenium-Aromatic Interactions and Comparison With Sulfur | Senćanski, Milan ; Grubišić, Sonja M.  | Conference Paper | |
| 2016 | Computational study of the adsorption of rare-gas atoms on flat and nanostructured surfaces | Grubišić, Sonja  | Conference Paper | |
| 2016 | Praktikum iz opšte hemije : za studente I godine Hemijskog fakulteta | Gruden-Pavlović, Maja ; Grgurić-Šipka, Sanja ; Grubišić, Sonja ; Niketić, Svetozar | Text book | |
| 2016 | QM/MM protocol for studying interactions in ionic liquids:optimization of charges | Grubišić, Sonja ; Cvijetić, Ilija ; Dovile Lengvinaite; Kestutis Aidas; Aatto Laaksonen; Francesca Mocci | Conference Paper | |
| 2015 | Structural, Magnetic, DFT, and Biological Studies of Mononuclear and Dinuclear Cu-II Complexes with Bidentate N-Heteroaromatic Schiff Base Ligands | Todorović, Tamara ; Grubišić, Sonja ; Pregelj, Matej; Jagodić, Marko; Misirlić-Denčić, Sonja ; Dulović, Marija ; Marković, Ivanka ; Klisurić, Olivera ; Malešević, Aleksandar ; Mitić, Dragana ;
Anđelković, Katarina K.  ; Filipović, Nenad R.  ;
| Article | |
| 2015 | Derivation of a new set of force field parameters for ammine complexes of chromium(III) containing halogenido ligands: modeling of the trans-influence of halogenido ligands | Đorđević, Ivana S. ; Grubišić, Sonja ; Milčić, Miloš K. ; Niketić, Svetozar R. | Article | |
| 2015 | Potential Energy Surface Evaluation and Fitting | Grubišić, Sonja ; Niketić, Slobodan R. | Book parts | |
| 2015 | Computational study of bio- and nano-systems: chemical, spectroscopic, and conformational aspects | Grubišić, Sonja  | Conference Paper | |
| 2014 | Palladium(II) Complexes with N-Heteroaromatic Bidentate Hydrazone Ligands: The Effect of the Chelate Ring Size and Lipophilicity on in vitro Cytotoxic Activity | Filipović, Nenad R. ; Grubišić, Sonja ; Jovanović, Maja; Dulović, Marija ; Marković, Ivanka ; Klisurić, Olivera ; Marinković, Aleksandar ; Mitić, Dragana ; Anđelković, Katarina K. ; Todorović, Tamara  | Article | |
| 2013 | An improved AMBER force field for alpha,alpha-dialkylated peptides: intrinsic and solvent-induced conformational preferences of model systems | Grubišić, Sonja ; Brancato, Giuseppe; Barone, Vincenzo | Article | |
| 2012 | Magnetic criteria of aromaticity in a benzene cation and anion: how does the Jahn-Teller effect influence the aromaticity? | Anđelković, Ljubica ; Perić, Marko ; Zlatar, Matija ; Grubišić, Sonja ; Gruden-Pavlović, Maja  | Article | |
| 2012 | Magnetic couplings mediated through the non-covalent interactions | Perić, Marko ; Zlatar, Matija ; Grubišić, Sonja ; Gruden-Pavlović, Maja  | Article | |
| 2012 | Extension of the AMBER force field to cyclic alpha,alpha dialkylated peptides | Grubišić, Sonja ; Brancato, Giuseppe; Pedone, Alfonso; Barone, Vincenzo | Article | |
| 2012 | Adsorption of rare-gas atoms on Cu(111) and Pb(111) surfaces by van der Waals corrected density functional theory | Silvestrelli, Pier Luigi; Ambrosetti, Alberto; Grubišić, Sonja ; Ancilotto, Francesco | Article | |
| 2012 | Density functional theory study of the magnetic coupling interaction in a series of binuclear oxalate complexes | Perić, Marko ; Zlatar, Matija ; Gruden-Pavlović, Maja ; Grubišić, Sonja  | Article | |
| 2011 | Grand Canonical Monte Carlo study of argon adsorption in aluminium nanopores | Ancilotto, Francesco; Da, Re M.; Grubišić, Sonja ; Hernando, A.; Silvestrelli, P. L.; Toigo, F. | Article | |