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Hirshfeld and AIM Analysis of the Methylone Hydrochloride Crystal Structure and Its Impact on the IR Spectrum Combined with DFT Study.
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- Crystals (2073-4352), 2023, v. 13, n. 3, p. 383, doi. 10.3390/cryst13030383
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- Article
Near-Infrared Transitions from the Singlet Excited States to the Ground Triplet State of the S 2 Molecule.
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- Physchem, 2023, v. 3, n. 1, p. 110, doi. 10.3390/physchem3010009
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- Article
Synthesis and Spectroscopic Characterization of Selected Phenothiazines and Phenazines Rationalized Based on DFT Calculation.
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- Molecules, 2022, v. 27, n. 21, p. 7519, doi. 10.3390/molecules27217519
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- Article
Aromaticity of Heterocirculenes.
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- Chemistry (2624-8549), 2021, v. 3, n. 4, p. 1411, doi. 10.3390/chemistry3040102
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- Article
Dianthracenylazatrioxa[8]circulene: Synthesis, Characterization and Application in OLEDs.
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- Chemistry - A European Journal, 2021, v. 27, n. 45, p. 11609, doi. 10.1002/chem.202100090
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- Article
Computational study of IR, Raman, and NMR spectra of 4-methylmethcathinone drug.
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- Journal of Molecular Modeling, 2021, v. 27, n. 1, p. 1, doi. 10.1007/s00894-020-04658-0
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- Article
Compressing a Non‐Planar Aromatic Heterocyclic [7]Helicene to a Planar Hetero[8]Circulene.
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- Chemistry - A European Journal, 2020, v. 26, n. 22, p. 4935, doi. 10.1002/chem.201905339
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- Article
Anti‐Aromatic versus Induced Paratropicity: Synthesis and Interrogation of a Dihydro‐diazatrioxa[9]circulene with a Proton Placed Directly above the Central Ring.
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- Angewandte Chemie, 2020, v. 132, n. 13, p. 5182, doi. 10.1002/ange.201913552
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- Article
Anti‐Aromatic versus Induced Paratropicity: Synthesis and Interrogation of a Dihydro‐diazatrioxa[9]circulene with a Proton Placed Directly above the Central Ring.
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- Angewandte Chemie International Edition, 2020, v. 59, n. 13, p. 5144, doi. 10.1002/anie.201913552
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- Article
Growth of Silver Nanoparticles Using Polythiocyanatohydroquinone in Aqueous Solution.
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- Acta Chimica Slovenica, 2019, v. 66, n. 2, p. 427, doi. 10.17344/acsi.2019.4890
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- Article
Development of the Cyclic Reciprocal Derivative Chronopotentiometry with Alternating Current of Different Frequencies.
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- Electroanalysis, 2018, v. 30, n. 11, p. 2575, doi. 10.1002/elan.201800384
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- Article
Solvatochromic effect in absorption and emission spectra of star-shaped bipolar derivatives of 1,3,5-triazine and carbazole. A time-dependent density functional study.
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- Journal of Molecular Modeling, 2017, v. 23, n. 2, p. 1, doi. 10.1007/s00894-017-3234-y
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- Article
Aromaticity of the completely annelated tetraphenylenes: NICS and GIMIC characterization.
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- Journal of Molecular Modeling, 2015, v. 21, n. 6, p. 1, doi. 10.1007/s00894-015-2683-4
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A combined experimental and density functional study of 1-(arylsulfonyl)-2- R-4-chloro-2-butenes reactivity towards the allylic chlorine.
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- Journal of Physical Organic Chemistry, 2015, v. 28, n. 6, p. 403, doi. 10.1002/poc.3425
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Tetrathio and Tetraseleno[8]circulenes: Synthesis, Structures, and Properties.
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- Chemistry - An Asian Journal, 2015, v. 10, n. 4, p. 969, doi. 10.1002/asia.201403028
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Electronic descriptors for analytical use of the benzidine-based compounds and the mechanism of.
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- Journal of Physical Organic Chemistry, 2014, v. 27, n. 8, p. 640, doi. 10.1002/poc.3311
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Theoretical study of the triplet state aryl cations recombination: A possible route to unusually stable doubly charged biphenyl cations.
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- International Journal of Quantum Chemistry, 2013, v. 113, n. 24, p. 2580, doi. 10.1002/qua.24509
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- Article
Diazadioxa[8]circulenes: Planar Antiaromatic Cyclooctatetraenes.
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- Chemistry - A European Journal, 2013, v. 19, n. 50, p. 17097, doi. 10.1002/chem.201303194
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- Article
Single crystal architecture and absorption spectra of octathio[8]circulene and sym-tetraselenatetrathio[8]circulene: QTAIM and TD-DFT approach.
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- Journal of Molecular Modeling, 2013, v. 19, n. 10, p. 4511, doi. 10.1007/s00894-013-1962-1
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Dioxygen spectra and bioactivation.
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- International Journal of Quantum Chemistry, 2013, v. 113, n. 14, p. 1847, doi. 10.1002/qua.24390
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- Article
Azatrioxa[8]circulenes: Planar Anti-Aromatic Cyclooctatetraenes.
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- Chemistry - A European Journal, 2013, v. 19, n. 12, p. 3898, doi. 10.1002/chem.201203113
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- Article
Nucleus-independent chemical shift criterion for aromaticity in π-extended tetraoxa[8]circulenes.
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- Journal of Molecular Modeling, 2013, v. 19, n. 2, p. 847, doi. 10.1007/s00894-012-1617-7
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- Article
Theoretical Study of Phosphorescence of Iridium Complexes with Fluorine-Substituted Phenylpyridine Ligands.
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- European Journal of Inorganic Chemistry, 2011, v. 2011, n. 16, p. 2517, doi. 10.1002/ejic.201100084
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- Article
Photochemical Water Decomposition in the Troposphere: DFT Study with a Symmetrized Kohn-Sham Formalism.
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- ChemPhysChem, 2010, v. 11, n. 18, p. 4028, doi. 10.1002/cphc.201000440
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Fluorescence and FTIR Spectra Analysis of Trans-A<sub>2</sub>B<sub>2</sub>- Substituted Di- and Tetra-Phenyl Porphyrins.
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- Materials (1996-1944), 2010, v. 3, n. 8, p. 4446, doi. 10.3390/ma3084446
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Vibration and Fluorescence Spectra of Porphyrin-Cored 2,2-Bis(methylol)-propionic Acid Dendrimers.
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- Sensors (14248220), 2009, v. 9, n. 3, p. 1937, doi. 10.3390/s90301937
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Quantum-chemical study of the singlet oxygen emission.
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- International Journal of Quantum Chemistry, 2009, v. 109, n. 3, p. 500, doi. 10.1002/qua.21783
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Ab initio calculations of vibronic activity in phosphorescence microwave double resonance spectra ofp-dichlorobenzene.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2005, v. 113, n. 1, p. 15, doi. 10.1007/s00214-004-0596-x
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Solvent effects on optically detected magnetic resonance in triplet spin labels.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2004, v. 111, n. 2-6, p. 168, doi. 10.1007/s00214-003-0532-5
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Spin uncoupling in ethylene activation by palladium and platinum atoms.
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- International Journal of Quantum Chemistry, 1999, v. 72, n. 6, p. 581, doi. 10.1002/(SICI)1097-461X(1999)72:6<581::AID-QUA5>3.0.CO;2-R
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Spin-catalysis phenomena.
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- International Journal of Quantum Chemistry, 1996, v. 57, n. 3, p. 519, doi. 10.1002/(SICI)1097-461X(1996)57:3<519::AID-QUA25>3.0.CO;2-X
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Spin-orbit coupling in the intersystem crossing of the ring-opened oxirane biradical.
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- International Journal of Quantum Chemistry, 1995, v. 55, n. 1, p. 23, doi. 10.1002/qua.560550105
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Collision-Induced intensity of the b.
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- International Journal of Quantum Chemistry, 1994, v. 50, n. 4, p. 279, doi. 10.1002/qua.560500405
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- Article