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The Journal of Physical Chemistry A, ISSN 1089-5639, 10/2016, Volume 120, Issue 39, pp. 7704 - 7713
Journal Article
The Journal of Physical Chemistry A, ISSN 1089-5639, 03/2016, Volume 120, Issue 9, pp. 1536 - 1544
Stability of three hydrogen-bonded and six stacked 1-methylthymine (1 mT) dimers was studied with the DFT-D3 method at various temperatures. It was... 
Thymine - chemistry | Spectrophotometry, Infrared | Hydrogen Bonding | Dimerization | Thymine - analogs & derivatives
Journal Article
Journal of Computational Chemistry, ISSN 0192-8651, 09/2018, Volume 39, Issue 23, pp. 1868 - 1877
Journal Article
Journal of Chemical Theory and Computation, ISSN 1549-9618, 05/2018, Volume 14, Issue 5, pp. 2621 - 2632
Nucleobases spontaneously aggregate in water by forming stacked dimers and multimers. It is assumed that the main contributions to the aggregation stem from... 
Spectrophotometry, Infrared | Hydrogen Bonding | Dimerization | Molecular Dynamics Simulation | Uracil - chemistry | Water - chemistry | First principles | Dipoles | Molecular structure | Stacking | Infrared absorption | Molecular dynamics | Infrared spectra | Hydrogen bonding | Monomers | Dispersion | Organic chemistry | Bonding strength | Dimers | Absorption spectra | Uracil | Carbonyls
Journal Article
Physical Chemistry Chemical Physics, ISSN 1463-9076, 2016, Volume 18, Issue 32, pp. 22168 - 22178
Avobenzone (4-tert-butyl-4'-methoxydibenzoylmethane, AB) is one of the most widely used filters in sunscreens for skin photoprotection in the UVA band. The... 
HYDROGEN | THE-IDENTITY APPROXIMATION | TRIPLET-STATE | RESOLUTION | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | BETA-DIKETONES | CHEMISTRY, PHYSICAL | BASIS-SETS | INTRAMOLECULAR PROTON-TRANSFER | 4-TERT-BUTYL-4'-METHOXYDIBENZOYLMETHANE | MODEL CC2 | EXCITED-STATES
Journal Article
Journal of the Serbian Chemical Society, ISSN 0352-5139, 2016, Volume 81, Issue 12, pp. 1393 - 1406
Avobenzone (1-(4-tert-butylphenyl)-3-(4-methoxyphenyl)propane-1,3-dione) is one of the most widely used UV-A filters in cosmetic sunscreens. The reactivity of... 
Excited states | Density functional theory | Photochemistry | FILTER | excited states | photochemistry | PHOTOISOMERIZATION | FORM | density functional theory | PHOTOSTABILITY | 4-TERT-BUTYL-4'-METHOXYDIBENZOYLMETHANE | DIBENZOYLMETHANE | CHEMISTRY, MULTIDISCIPLINARY | Diketones | Adiabatic flow | Quantum chemistry | Tautomers | Sunscreen products
Journal Article
Chemical Physics, ISSN 0301-0104, 08/2019, Volume 524, pp. 26 - 30
[Display omitted] •The examined hydrogen transfer does not involve stable intermediates.•The electron transfer results in a loss of electron density from the π... 
Molecular dynamics | Density functional theory | Wannier functions | CATECHOLAMINES | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | REACTIVITY | CHEMISTRY, PHYSICAL | HYDROXYL | INITIO MOLECULAR-DYNAMICS | ELECTRON-TRANSFER | NEUROTRANSMITTERS | ANTIOXIDANT | STRESS | Density functionals | Phenols | Hydroxides | Hydrogen
Journal Article
Applied Surface Science, ISSN 0169-4332, 11/2018, Volume 457, pp. 1158 - 1166
[Display omitted] •Doped hexagonal MgO nanotubes are studied theoretically.•Doping with Li, B, C, N and F was considered.•Doping induces d0 magnetism... 
Surface reactivity | Magnesium oxide | Nanotube | Doping | PHYSICS, CONDENSED MATTER | PHYSICS, APPLIED | CHEMISTRY, PHYSICAL | CLUSTERS | MGO | CO ADSORPTION | FREE MGO SURFACE | CHEMISTRY | ATOMS | BASIS-SETS | MATERIALS SCIENCE, COATINGS & FILMS | Physics - Materials Science | Materials Chemistry | Naturvetenskap | Kemi | Materialkemi | Natural Sciences | Chemical Sciences
Journal Article
Inorganic Chemistry, ISSN 0020-1669, 12/2017, Volume 56, Issue 23, pp. 14671 - 14681
In this work, strategic enhancement of electrophilicity of phosphenium cations for the purpose of small-molecule activation was described. Our synthetic... 
PHOSPHORUS CATIONS | FREE HYDROGEN ACTIVATION | AMMONIA | IONS | FRUSTRATED LEWIS PAIRS | MAIN-GROUP COMPOUNDS | OXIDATIVE ADDITION | PHOSPHAALKENES | HYDRIDE-DONOR ABILITIES | MOLECULES | CHEMISTRY, INORGANIC & NUCLEAR
Journal Article
Composites Part B, ISSN 1359-8368, 06/2019, Volume 167, pp. 161 - 166
The thermal stability of organic-inorganic nano-composites prepared by a two-stage polymerization of urea-formaldehyde resin (UF) with furfuryl alcohol (FA)... 
Thermal properties | Radiation stability | Thermal analysis | Resins | Cure | HYDROLYTIC STABILITY | GAMMA-IRRADIATION | ENGINEERING, MULTIDISCIPLINARY | UREA-FORMALDEHYDE RESINS | THERMOOXIDATIVE BEHAVIOR | MATERIALS SCIENCE, COMPOSITES | Urea | Analysis | Radiation | Polymerization | Raw materials | Drinking of alcoholic beverages | Formaldehyde
Journal Article
Chemistry – A European Journal, ISSN 0947-6539, 12/2015, Volume 21, Issue 51, pp. 18594 - 18597
The reactivity of phosphenium dication [(Ph3P)2C‐P‐NiPr2]2+, 12+, towards pyridine N‐oxide (O‐py) has been investigated. The resulting oxophosphonium dication... 
P−C bond oxidation | Baeyer–Villiger oxidation | Criegee intermediate | main-group chemistry | phosphenium dication | Baeyer-Villiger oxidation | P-C bond oxidation | REAGENT | INSERTION | ACTIVATION | HYDROGENATION | CONVERSION | IRON | CHEMISTRY, MULTIDISCIPLINARY | CHEMISTRY | H BONDS | PRECURSORS | CATALYSTS | Insertion | Pyridines | Oxygen | Oxidation | Ligands | Analogue | Bonding
Journal Article
JOURNAL OF THE SERBIAN CHEMICAL SOCIETY, ISSN 0352-5139, 2019, Volume 84, Issue 8, pp. 891 - 900
Hydrogen transfer from hydroquinone to the methoxy radical was studied using the density functional theory. The energy decomposition technique, interacting... 
ANTIOXIDANT ACTIVITY | polyphenols | ACID | radicals | antioxidants | MOLECULAR-ORBITAL METHODS | CHEMISTRY, MULTIDISCIPLINARY | OXYGEN | ELEMENTS | FRAGMENTS | DFT | density functional theory | RATE CONSTANTS | BASIS-SETS | interacting quantum atoms
Journal Article
Journal of the Serbian Chemical Society, ISSN 0352-5139, 2017, Volume 82, Issue 12, pp. 1335 - 1341
Pd-catalysed arylation-acetoxylation cascade, a previously reported methodology, was applied in the functionalisation of unsymmetrical dienes. Both explored... 
Heterocycles | Pd-catalysis | Synthesis | Regioselectivity | Emetine-like compounds | synthesis | regioselectivity | CATALYSIS | C-H ACETOXYLATION | ALKYLATION | ALLENES | CHEMISTRY, MULTIDISCIPLINARY | INDOLES | emetine-like compounds | FUNCTIONALIZATION | CYCLOADDITION | LIGANDS | heterocycles | DERIVATIVES | WATER | Dienes | Acetates
Journal Article
Chemical Physics, ISSN 0301-0104, 01/2019, Volume 516, pp. 55 - 62
Journal Article
ISSN 1477-0520, 3/2018, Volume 16, Issue 12, pp. 2125 - 2133
A facile synthetic route has been developed for the preparation of pyrrolizinone derivatives employing N -allyl imides as starting materials. The nucleophilic... 
Journal Article
Journal of the Serbian Chemical Society, ISSN 0352-5139, 2013, Volume 78, Issue 11, pp. 1775 - 1787
Journal Article
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