Search Results - DENSITY functional theory

1

Academic Journal

On the origin of the antioxidant potential of selected wines: combined HPLC, QSAR, and DFT study

Authors: Šaćirović, Sabina, Đorović Jovanović, Jelena, Dimić, Dušan, Petrović, Zorica, Simijonović, Dušica, Manojlović, Nedeljko, Antić, Mališa, Marković, Zoran

Superior Title: Monatshefte fur Chemie

Subject Terms: Antioxidants, Density functional theory, QSAR, Radicals, UV/Vis spectroscopy

Relation: info:eu-repo/grantAgreement/MESTD/inst-2020/200146/RS//; info:eu-repo/grantAgreement/MESTD/inst-2020/200378/RS//; http://aspace.agrif.bg.ac.rs/handle/123456789/5922; 2-s2.0-85113282111; 000687950300005

Availability: https://doi.org/10.1007/s00706-021-02828-1
http://aspace.agrif.bg.ac.rs/handle/123456789/5922

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2

Academic Journal

Synthesis, structural and DFT analysis of a binuclear nickel(II) complex with the 1,4-bis[2-[2-(diphenylphosphino)benzylidene]]phthalazinylhydrazone ligand

Authors: Perić, Marko R., Kyne, Sara H., Gruden, Maja, Rodić, Marko V., Jeremić, Dejan, Stanković, Dalibor M., Brčeski, Ilija

Superior Title: Monatshefte fur Chemie

Subject Terms: Binuclear complex, Density functional theory, Magnetic properties, X-ray structure determination

Relation: info:eu-repo/grantAgreement/MESTD/Basic Research (BR or ON)/172035/RS//; info:eu-repo/grantAgreement/MESTD/Basic Research (BR or ON)/172017/RS//; info:eu-repo/grantAgreement/EC/FP7/621375/EU//; https://vinar.vin.bg.ac.rs/handle/123456789/8381; 000475674200009; 2-s2.0-85068563687

Availability: https://doi.org/10.1007/s00706-019-02405-7
https://vinar.vin.bg.ac.rs/handle/123456789/8381

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3

Supplementary data for the article: Perić, M.; Kyne, S. H.; Gruden, M.; Rodić, M.; Jeremić, D.; Stanković, D. M.; Brčeski, I. Synthesis, Structural and DFT Analysis of a Binuclear Nickel(II) Complex with the 1,4-Bis[2-[2-(Diphenylphosphino)Benzylidene]]Phthalazinylhydrazone Ligand. Monatshefte fur Chemie 2019, 150 (7), 1241–1248. https://doi.org/10.1007/s00706-019-02405-7

Authors: Perić, Marko, Kyne, Sara H., Gruden-Pavlović, Maja, Rodić, Marko, Jeremić, Dejan, Stanković, Dalibor, Brčeski, Ilija

Superior Title: Monatshefte fur Chemie

Subject Terms: Binuclear complex, Density functional theory, Magnetic properties, X-ray structure determination

Relation: info:eu-repo/grantAgreement/MESTD/Basic Research (BR or ON)/172035/RS//; info:eu-repo/grantAgreement/MESTD/Basic Research (BR or ON)/172017/RS//; Magbiovin project (FP7-ERAChairs-Pilot Call-2013, Grant agreement: 621375); https://cherry.chem.bg.ac.rs/handle/123456789/3317; https://cherry.chem.bg.ac.rs/bitstream/id/14472/bitstream_14472.pdf; https://hdl.handle.net/21.15107/rcub_cherry_3317

Availability: https://cherry.chem.bg.ac.rs/handle/123456789/3317
https://cherry.chem.bg.ac.rs/bitstream/id/14472/bitstream_14472.pdf
https://hdl.handle.net/21.15107/rcub_cherry_3317

4

Academic Journal

Kinetics, mechanism, and DFT calculations of thermal degradation of a Zn(II) complex with N-benzyloxycarbonylglycinato ligands

Authors: Šumar-Ristović, Maja, Gruden-Pavlović, Maja, Zlatar, Matija, Blagojević, Vladimir A., Anđelković, Katarina K., Poleti, Dejan, Minić, Dragica M.

Superior Title: Monatshefte Fur Chemie

Subject Terms: Transition metals compounds, Thermochemistry, Density functional theory, Reaction mechanisms

Relation: info:eu-repo/grantAgreement/MESTD/Basic Research (BR or ON)/172055/RS//; http://TechnoRep.tmf.bg.ac.rs/handle/123456789/5696; 2-s2.0-84864557200; 000306593800006

Availability: https://doi.org/10.1007/s00706-012-0793-6
http://TechnoRep.tmf.bg.ac.rs/handle/123456789/5696

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5

Academic Journal

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

Authors: Jovanović, Milena, Gruden-Pavlović, Maja, Zlatović, Mario

Superior Title: Monatshefte Fur Chemie

Subject Terms: Ab initio calculations, Non-covalent interactions, Proteins, Molecular modeling, Density functional theory

Relation: info:eu-repo/grantAgreement/MESTD/Basic Research (BR or ON)/172055/RS//; NATOs Public Diplomacy Division in the framework of Science for Peace project [SfP983638]; https://cherry.chem.bg.ac.rs/handle/123456789/1652; 000348985900021; 2-s2.0-84925463608

Availability: https://doi.org/10.1007/s00706-014-1357-8
https://cherry.chem.bg.ac.rs/handle/123456789/1652

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6

Supplementary data for article: Jovanović, M.; Gruden-Pavlović, M.; Zlatović, M. Stabilizing Non-Covalent Interactions of Ligand Aromatic Moieties and Proline in Ligand-Protein Systems. Monatshefte fur Chemie 2015, 146 (2), 389–397. https://doi.org/10.1007/s00706-014-1357-8

Authors: Jovanović, Milena, Gruden-Pavlović, Maja, Zlatović, Mario

Superior Title: Monatshefte Fur Chemie

Subject Terms: Ab initio calculations, Non-covalent interactions, Proteins, Molecular modeling, Density functional theory

Relation: info:eu-repo/grantAgreement/MESTD/Basic Research (BR or ON)/172055/RS//; NATOs Public Diplomacy Division in the framework of Science for Peace project [SfP983638]; https://cherry.chem.bg.ac.rs/handle/123456789/3423; https://cherry.chem.bg.ac.rs/bitstream/id/14938/Stabilizing_non_covalent_sup_2015.pdf; https://hdl.handle.net/21.15107/rcub_cherry_3423

Availability: https://cherry.chem.bg.ac.rs/handle/123456789/3423
https://cherry.chem.bg.ac.rs/bitstream/id/14938/Stabilizing_non_covalent_sup_2015.pdf
https://hdl.handle.net/21.15107/rcub_cherry_3423

7

Academic Journal

Spherical aromaticity of Jahn-Teller active fullerene ions

Authors: Perić, Marko, Anđelković, Ljubica, Zlatar, Matija, Nikolić, Aleksandar S., Daul, Claude, Gruden-Pavlović, Maja

Superior Title: Monatshefte Fur Chemie

Subject Terms: Density functional theory, Spherical aromaticity, Jahn-Teller effect, Fullerene ions

Relation: info:eu-repo/grantAgreement/MESTD/Basic Research (BR or ON)/172035/RS//; Swiss National Science Foundation; https://cherry.chem.bg.ac.rs/handle/123456789/1588; 000318870600009; 2-s2.0-84877746754

Availability: https://doi.org/10.1007/s00706-013-0943-5
https://cherry.chem.bg.ac.rs/handle/123456789/1588

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8

Academic Journal

Kinetics, mechanism, and DFT calculations of thermal degradation of a Zn(II) complex with N-benzyloxycarbonylglycinato ligands

Authors: Šumar-Ristović, Maja, Gruden-Pavlović, Maja, Zlatar, Matija, Blagojević, Vladimir A., Anđelković, Katarina K., Poleti, Dejan, Minić, Dragica M.

Superior Title: Monatshefte Fur Chemie

Subject Terms: Transition metals compounds, Thermochemistry, Density functional theory, Reaction mechanisms

Relation: info:eu-repo/grantAgreement/MESTD/Basic Research (BR or ON)/172055/RS//; https://cherry.chem.bg.ac.rs/handle/123456789/1321; 000306593800006; 2-s2.0-84864557200

Availability: https://doi.org/10.1007/s00706-012-0793-6
https://cherry.chem.bg.ac.rs/handle/123456789/1321

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9

Academic Journal

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

Authors: Perić, Marko, Zlatar, Matija, Gruden-Pavlović, Maja, Grubišić, Sonja

Superior Title: Monatshefte Fur Chemie

Subject Terms: Density functional theory, Binuclear oxalate complexes, Magnetic couplings, Broken symmetry

Relation: info:eu-repo/grantAgreement/MESTD/Basic Research (BR or ON)/172035/RS//; COST CMST Action [CM1002]; https://cherry.chem.bg.ac.rs/handle/123456789/1262; 000301585000008; 2-s2.0-84859269277

Availability: https://doi.org/10.1007/s00706-011-0705-1
https://cherry.chem.bg.ac.rs/handle/123456789/1262

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10

Academic Journal

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

Authors: Senn, Florian, Zlatar, Matija, Gruden-Pavlović, Maja, Daul, Claude

Superior Title: Monatshefte Fur Chemie

Subject Terms: Computational chemistry, Conformation, Coordination chemistry, Density functional theory, NMR spectroscopy, Ligand-field DFT

Relation: info:eu-repo/grantAgreement/MESTD/Basic Research (BR or ON)/172035/RS//; Swiss National Science Foundation; https://cherry.chem.bg.ac.rs/handle/123456789/1341; 000290545800008; 2-s2.0-79958164297

Availability: https://doi.org/10.1007/s00706-011-0491-9
https://cherry.chem.bg.ac.rs/handle/123456789/1341

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11

Electronic Resource

Synthesis, structural and DFT analysis of a binuclear nickel(II) complex with the 1,4-bis[2-[2-(diphenylphosphino)benzylidene]]phthalazinylhydrazone ligand

Superior Title: Monatshefte fur Chemie

Index Terms: Binuclear complex, Density functional theory, Magnetic properties, X-ray structure determination, article

URL: info:eu-repo/grantAgreement/MESTD/Basic Research (BR or ON)/172035/RS
info:eu-repo/grantAgreement/MESTD/Basic Research (BR or ON)/172017/RS
Magbiovin project (FP7-ERAChairs-Pilot Call-2013, Grant agreement: 621375)

12

Electronic Resource

Supplementary data for the article: Perić, M.; Kyne, S. H.; Gruden, M.; Rodić, M.; Jeremić, D.; Stanković, D. M.; Brčeski, I. Synthesis, Structural and DFT Analysis of a Binuclear Nickel(II) Complex with the 1,4-Bis[2-[2-(Diphenylphosphino)Benzylidene]]Phthalazinylhydrazone Ligand. Monatshefte fur Chemie 2019, 150 (7), 1241–1248. https://doi.org/10.1007/s00706-019-02405-7

Superior Title: Monatshefte fur Chemie

Index Terms: Binuclear complex, Density functional theory, Magnetic properties, X-ray structure determination, dataset

URL: info:eu-repo/grantAgreement/MESTD/Basic Research (BR or ON)/172035/RS
info:eu-repo/grantAgreement/MESTD/Basic Research (BR or ON)/172017/RS
Magbiovin project (FP7-ERAChairs-Pilot Call-2013, Grant agreement: 621375)

13

Electronic Resource

Synthesis, structural and DFT analysis of a binuclear nickel(II) complex with the 1,4-bis[2-[2-(diphenylphosphino)benzylidene]]phthalazinylhydrazone ligand

Superior Title: Monatshefte fur Chemie

Index Terms: Binuclear complex, Density functional theory, Magnetic properties, X-ray structure determination, article

URL: info:eu-repo/grantAgreement/MESTD/Basic Research (BR or ON)/172035/RS
info:eu-repo/grantAgreement/MESTD/Basic Research (BR or ON)/172017/RS
info:eu-repo/grantAgreement/EC/FP7/621375/EU

14

Electronic Resource

Synthesis, structural and DFT analysis of a binuclear nickel(II) complex with the 1,4-bis[2-[2-(diphenylphosphino)benzylidene]]phthalazinylhydrazone ligand

Superior Title: Monatshefte fur Chemie

Index Terms: Binuclear complex, Density functional theory, Magnetic properties, X-ray structure determination, article

URL: info:eu-repo/grantAgreement/MESTD/Basic Research (BR or ON)/172035/RS
info:eu-repo/grantAgreement/MESTD/Basic Research (BR or ON)/172017/RS
Magbiovin project (FP7-ERAChairs-Pilot Call-2013, Grant agreement: 621375)

15

Electronic Resource

Supplementary data for the article: Perić, M.; Kyne, S. H.; Gruden, M.; Rodić, M.; Jeremić, D.; Stanković, D. M.; Brčeski, I. Synthesis, Structural and DFT Analysis of a Binuclear Nickel(II) Complex with the 1,4-Bis[2-[2-(Diphenylphosphino)Benzylidene]]Phthalazinylhydrazone Ligand. Monatshefte fur Chemie 2019, 150 (7), 1241–1248. https://doi.org/10.1007/s00706-019-02405-7

Superior Title: Monatshefte fur Chemie

Index Terms: Binuclear complex, Density functional theory, Magnetic properties, X-ray structure determination, dataset

URL: info:eu-repo/grantAgreement/MESTD/Basic Research (BR or ON)/172035/RS
info:eu-repo/grantAgreement/MESTD/Basic Research (BR or ON)/172017/RS
Magbiovin project (FP7-ERAChairs-Pilot Call-2013, Grant agreement: 621375)

16

Electronic Resource

Synthesis, structural and DFT analysis of a binuclear nickel(II) complex with the 1,4-bis[2-[2-(diphenylphosphino)benzylidene]]phthalazinylhydrazone ligand

Superior Title: Monatshefte fur Chemie

Index Terms: Binuclear complex, Density functional theory, Magnetic properties, X-ray structure determination, article

URL: info:eu-repo/grantAgreement/MESTD/Basic Research (BR or ON)/172035/RS
info:eu-repo/grantAgreement/MESTD/Basic Research (BR or ON)/172017/RS
Magbiovin project (FP7-ERAChairs-Pilot Call-2013, Grant agreement: 621375)

17

Electronic Resource

Supplementary data for the article: Perić, M.; Kyne, S. H.; Gruden, M.; Rodić, M.; Jeremić, D.; Stanković, D. M.; Brčeski, I. Synthesis, Structural and DFT Analysis of a Binuclear Nickel(II) Complex with the 1,4-Bis[2-[2-(Diphenylphosphino)Benzylidene]]Phthalazinylhydrazone Ligand. Monatshefte fur Chemie 2019, 150 (7), 1241–1248. https://doi.org/10.1007/s00706-019-02405-7

Superior Title: Monatshefte fur Chemie

Index Terms: Binuclear complex, Density functional theory, Magnetic properties, X-ray structure determination, dataset

URL: info:eu-repo/grantAgreement/MESTD/Basic Research (BR or ON)/172035/RS
info:eu-repo/grantAgreement/MESTD/Basic Research (BR or ON)/172017/RS
Magbiovin project (FP7-ERAChairs-Pilot Call-2013, Grant agreement: 621375)

18

Electronic Resource

Synthesis, structural and DFT analysis of a binuclear nickel(II) complex with the 1,4-bis[2-[2-(diphenylphosphino)benzylidene]]phthalazinylhydrazone ligand

Superior Title: Monatshefte fur Chemie

Index Terms: Binuclear complex, Density functional theory, Magnetic properties, X-ray structure determination, article

URL: info:eu-repo/grantAgreement/MESTD/Basic Research (BR or ON)/172035/RS
info:eu-repo/grantAgreement/MESTD/Basic Research (BR or ON)/172017/RS
info:eu-repo/grantAgreement/EC/FP7/621375/EU

19

Electronic Resource

Synthesis, structural and DFT analysis of a binuclear nickel(II) complex with the 1,4-bis[2-[2-(diphenylphosphino)benzylidene]]phthalazinylhydrazone ligand

Superior Title: Monatshefte fur Chemie

Index Terms: Binuclear complex, Density functional theory, Magnetic properties, X-ray structure determination, article

URL: info:eu-repo/grantAgreement/MESTD/Basic Research (BR or ON)/172035/RS
info:eu-repo/grantAgreement/MESTD/Basic Research (BR or ON)/172017/RS
Magbiovin project (FP7-ERAChairs-Pilot Call-2013, Grant agreement: 621375)

20

Electronic Resource

Supplementary data for the article: Perić, M.; Kyne, S. H.; Gruden, M.; Rodić, M.; Jeremić, D.; Stanković, D. M.; Brčeski, I. Synthesis, Structural and DFT Analysis of a Binuclear Nickel(II) Complex with the 1,4-Bis[2-[2-(Diphenylphosphino)Benzylidene]]Phthalazinylhydrazone Ligand. Monatshefte fur Chemie 2019, 150 (7), 1241–1248. https://doi.org/10.1007/s00706-019-02405-7

Superior Title: Monatshefte fur Chemie

Index Terms: Binuclear complex, Density functional theory, Magnetic properties, X-ray structure determination, dataset

URL: info:eu-repo/grantAgreement/MESTD/Basic Research (BR or ON)/172035/RS
info:eu-repo/grantAgreement/MESTD/Basic Research (BR or ON)/172017/RS
Magbiovin project (FP7-ERAChairs-Pilot Call-2013, Grant agreement: 621375)

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