Researchers



Results 41-60 of 66
Issue DateTitleAuthor(s)TypeМp-cat.
2022Barium sulfide under pressure: structural changes, band gap engineering and mechanical propertiesZagorac, Dejan  ; Zagorac, Jelena  ; Doll, Klaus; Škundrić, Tamara  ; Pejić, Milan  ; Jovanović, Dušica; Matović, Branko  Conference Paper
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2022DFT study of the Cr2SiN4 under extreme pressure conditionsŠkundrić, Tamara  ; Zagorac, Dejan  ; Pejić, Milan  ; Zagorac, Jelena B.  ; Matović, Branko  Article
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2022First-principles investigation and structure prediction in Holmium (III) fluoro-selenide systemPejić, Milan  ; Zagorac, Dejan  ; Zagorac, Jelena  ; Škundrić, Tamara  ; Jovanović, Dušica; Matović, Branko  Conference Paper
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2022Mechanical and elastic properties of SiB6: Theoretical investigations through ab initio calculationsŠkundrić, Tamara  ; Zagorac, Dejan  ; Zarubica, Aleksandra  ; Zagorac, Jelena  ; Pejić, Milan  ; Jovanović, Dušica; Tatarko, Peter; Matović, Branko  Conference Paper
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2022Energy landscape of a relaxed amino acid, Glutamine (L), on TiO2 surfacesJovanović, Dušica; Schön, Christian; Zagorac, Dejan  ; Matović, Branko  ; Pejić, Milan  ; Škundrić, Tamara  ; Zarubica, Aleksandra  ; Zagorac, Jelena  Conference Paper
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2022Energy landscape of the novel Cr2SiN4 compound derived using combination of theoretical methodsŠkundrić, Tamara  ; Zagorac, Dejan  ; Zagorac, Jelena  ; Schön, Christian; Pejić, Milan  Conference Paper
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2022Energy landscape exploration of novel ternary rare-earth compound LAIOPejić, Milan  ; Zagorac, Dejan  ; Zagorac, Jelena  ; Škundrić, Tamara  ; Jovanović, Dušica; Matović, Branko  Conference Paper
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2022Theoretical study of ground state properties of Na+ , Cs+ , Mg2+ AND Ba2+ doped mayenite and its electride forms under extreme conditionsŠkundrić, Tamara  ; Zagorac, Dejan  ; Pejić, Milan  ; Zagorac, Jelena B.  ; Matović, Branko  Article
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2022Energy landscape and crystal structure investigations of holmium(III) fluoroselenide HoFSePejić, Milan  ; Zagorac, Dejan  ; Zagorac, Jelena  ; Škundrić, Tamara  ; Jovanović, Dušica; Matović, Branko  Conference Paper
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2022DFT study of structural stability and mechanical properties: High-Entropy Alloys (HEAs) - Ultra-High Temperature Ceramics (UHTC)Zagorac, Dejan  ; Cvijović-Alagić, Ivana  ; Zagorac, Jelena  ; Butulija, Svetlana  ; Erčić, Jelena  ; Hanzel, Ondrej; Sedlak, Richard; Lisnichuk, Maksym; Škundrić, Tamara  ; Pejić, Milan  ;
Jovanović, Dušica; Tatarko, Peter; Matović, Branko  ;
Conference Paper
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2022Structural and mechanical properties of highentropy alloys (HEAS) - ultra-high temperature ceramics (UHTC) on DFT levelCvijović-Alagić, Ivana  ; Zagorac, Dejan  ; Zagorac, Jelena  ; Butulija, Svetlana  ; Erčić, Jelena  ; Hanzel, Ondrej; Sedlak, Richard; Lisnichuk, Maksym; Škundrić, Tamara  ; Pejić, Milan  ;
Jovanović, Dušica; Tatarko, Peter; Matović, Branko  ;
Conference Paper
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2022Prediction of structure candidates for SiB6 compound using a combination of data mining and the PCAE methodŠkundrić, Tamara  ; Zagorac, Dejan  ; Zarubica, Aleksandra  ; Zagorac, Jelena  ; Pejić, Milan  ; Jovanović, Dušica; Tatarko, Peter; Matović, Branko  Conference Paper
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2022Theoretical study on anion substitution of TiO1–xSx (x=0, 0.25, 0.5, 0.75 and 1) compounds and the influence of sulfur on crystal structures, phase transitions and electronic propertiesJovanović, Dušica; Zagorac, Dejan  ; Matović, Branko  ; Pejić, Milan  ; Škundrić, Tamara  ; Zarubica, Aleksandra  ; Zagorac, Jelena  Conference Paper
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2022Predicting stable modifications of Ce2ON2 using a combination of global optimization and data miningZagorac, Jelena  ; Schőn, Christian J.; Jovanović, Dušica; Zagorac, Dejan  ; Škundrić, Tamara  ; Pejić, Milan  ; Matović, Branko  Conference Paper
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2022Crystal structure prediction and investigation of mechanical properties of the SiB6 compound through ab initio calculationsŠkundrić, Tamara  ; Zagorac, Dejan  ; Zarubica, Aleksandra  ; Zagorac, Jelena  ; Pejić, Milan  ; Jovanović, Dušica; Tatarko, Peter; Matović, Branko  Conference Paper
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2022Crystal structure and properties of theoretically predicted c-AlB12Zagorac, Jelena  ; Jovanović, Dušica; Zagorac, Dejan  ; Škundrić, Tamara  ; Pejić, Milan  ; Matović, Branko  Conference Paper
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2022Theoretical study of ground state properties of Na+, Cs+, Mg2+ and Ba2+ doped mayenite and its electride forms under extreme conditionsPejić, Milan  ; Zagorac, Dejan  ; Zagorac, Jelena  ; Škundrić, Tamara  ; Jovanović, Dušica; Matović, Branko  Conference Paper
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2021Structure Prediction and Mechanical Properties of Silicon Hexaboride on Ab Initio LevelŠkundrić, Tamara  ; Matović, Branko  ; Zarubica, Aleksandra R.  ; Zagorac, Jelena B.  ; Tatarko, Peter; Zagorac, Dejan  Article
21aM21a
2021Theoretical investigation of mollusk shells: Energy landscape exploration of CaCo3 polymorphs and element substitution: A short reviewŠkundrić, Tamara  ; Zagorac, Dejan  ; Zarubica, Aleksandra  ; Matović, Branko  Article
24M24
2021Ab Initio Investigations and Behaviour of the α-Ce2ON2 Phase in the Extreme Pressure ConditionsZagorac, Jelena  ; Zagorac, Dejan  ; Jovanović, Dušica; Pejić, Milan  ; Škundrić, Tamara  ; Matović, Branko  Article
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