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Origins of Endo Selectivity in Diels–Alder Reactions of Cyclic Allene Dienophiles.
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- Angewandte Chemie, 2021, v. 133, n. 27, p. 15116, doi. 10.1002/ange.202101809
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Ligand Non‐innocence and Single Molecular Spintronic Properties of Ag<sup>II</sup> Dibenzocorrole Radical on Ag(111).
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- Angewandte Chemie, 2021, v. 133, n. 21, p. 11808, doi. 10.1002/ange.202016674
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- Article
Synthesis, Structures, and Properties of Highly Strained Cyclophenylene–Ethynylenes with Axial and Helical Chirality.
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- Angewandte Chemie, 2020, v. 132, n. 41, p. 18107, doi. 10.1002/ange.202006959
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Short but Weak: The Z‐DNA Lone‐Pair⋅⋅⋅π Conundrum Challenges Standard Carbon Van der Waals Radii.
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- Angewandte Chemie, 2020, v. 132, n. 38, p. 16696, doi. 10.1002/ange.202004201
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An Unexpected Chromophore–Solvent Reaction Leads to Bicomponent Aggregation‐Induced Phosphorescence.
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- Angewandte Chemie, 2020, v. 132, n. 25, p. 10109, doi. 10.1002/ange.202000865
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Crystal‐Phase‐Engineered PdCu Electrocatalyst for Enhanced Ammonia Synthesis.
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- Angewandte Chemie, 2020, v. 132, n. 7, p. 2671, doi. 10.1002/ange.201913122
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- Article
Shifting Oxygen Charge Towards Octahedral Metal: A Way to Promote Water Oxidation on Cobalt Spinel Oxides.
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- Angewandte Chemie, 2019, v. 131, n. 18, p. 6103, doi. 10.1002/ange.201902114
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A theoretical approach on the ability of functionalized gold nanoparticles for detection of Cd<sup>2+</sup>.
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- Scientific Reports, 2021, v. 11, n. 1, p. 1, doi. 10.1038/s41598-021-02933-5
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Microscopic analysis of dipole electric and magnetic strengths in 156Gd.
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- European Physical Journal A -- Hadrons & Nuclei, 2024, v. 60, n. 2, p. 1, doi. 10.1140/epja/s10050-024-01251-4
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Differential technique for the covariant orbital angular momentum operators.
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- European Physical Journal A -- Hadrons & Nuclei, 2018, v. 54, n. 6, p. 1, doi. 10.1140/epja/i2018-12539-9
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New insights into pyrite-hydrogen peroxide interactions during froth flotation: experimental and DFT study.
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- Physicochemical Problems of Mineral Processing, 2023, v. 59, n. 1, p. 1, doi. 10.37190/ppmp/157409
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- Article
Spin-related symmetry breaking induced by half-disordered hybridization in Bi<sub>x</sub>Er<sub>2-x</sub>Ru<sub>2</sub>O<sub>7</sub> pyrochlores for acidic oxygen evolution.
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- Nature Communications, 2022, v. 13, n. 1, p. 1, doi. 10.1038/s41467-022-31874-4
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ON THE ORBITAL INSTABILITY OF EXCITED STATES FOR THE NLS EQUATION WITH THE δ-INTERACTION ON A STAR GRAPH.
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- Discrete & Continuous Dynamical Systems: Series A, 2018, v. 38, n. 10, p. 5039, doi. 10.3934/dcds.2018221
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Theoretical Study of closo -Borate Anions [B n H n ] 2− (n = 5–12): Bonding, Atomic Charges, and Reactivity Analysis.
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- Symmetry (20738994), 2021, v. 13, n. 3, p. 464, doi. 10.3390/sym13030464
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Application of the Variable Oxygen Probe to Derivatives of 2,6-Dimethyltetrahydropyran-4-ol: Evidence for Through-Bond n<sub>O</sub>–σ<sub>CC</sub>–σ*<sub>CO</sub> Interactions.
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- Australian Journal of Chemistry, 2021, v. 74, n. 3, p. 157, doi. 10.1071/CH20149
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Halogen Bond Catalysis on Carbonyl–Olefin Ring‐Closing Metathesis Reaction: Comparison with Lewis Acid Catalysis.
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- Chinese Journal of Chemistry, 2022, v. 40, n. 11, p. 1275, doi. 10.1002/cjoc.202100891
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- Article
Rational Design of Metallylenes for Hydrogenation Reactions.
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- European Journal of Organic Chemistry, 2024, v. 27, n. 14, p. 1, doi. 10.1002/ejoc.202400069
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Orbital Interactions in Chemistry. 2nd Edition. By Thomas A. Albright, Jeremy K. Burdett and Myung Hwan Whangbo.
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- Angewandte Chemie International Edition, 2014, v. 53, n. 18, p. 4520, doi. 10.1002/anie.201311146
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Unravelling the Mechanism and Governing Factors in Lewis Acid and Non-Covalent Diels–Alder Catalysis: Different Perspectives.
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- International Journal of Molecular Sciences, 2023, v. 24, n. 5, p. 4938, doi. 10.3390/ijms24054938
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Regioselective Cycloaddition of Nitrile Imines to 5-Methylidene-3-phenyl-hydantoin: Synthesis and DFT Calculations.
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- International Journal of Molecular Sciences, 2023, v. 24, n. 2, p. 1289, doi. 10.3390/ijms24021289
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Manipulation of Electric Field Effect by Orbital Switch.
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- Advanced Functional Materials, 2016, v. 26, n. 5, p. 753, doi. 10.1002/adfm.201504036
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Entropic concepts in electronic structure theory.
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- Foundations of Chemistry, 2014, v. 16, n. 1, p. 27, doi. 10.1007/s10698-012-9168-7
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- Article
Si⋯O proximity in imidosilanes – absence of orbital interactions.
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- Zeitschrift für Naturforschung B: A Journal of Chemical Sciences, 2022, v. 77, n. 1, p. 55, doi. 10.1515/znb-2021-0118
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- Article
Intra‐ and intermolecular interactions in a series of chlorido‐tricarbonyl‐diazabutadienerhenium(I) complexes: structural and theoretical studies.
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- Acta Crystallographica Section B: Structural Science, Crystal Engineering & Materials, 2020, v. 76, n. 3, p. 417, doi. 10.1107/S2052520620004333
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Preparation and DFT studies of chiral Cu (I)-complexes of biphenyl bisoxazolines and their application in enantioselective Kharasch–Sosnovsky reaction.
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- Scientific Reports, 2022, v. 12, n. 1, p. 1, doi. 10.1038/s41598-022-18922-1
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- Article
The interaction of M-BZ, M(H2O)-BZ, M-2BZ and M(H2O)-2BZ (M=Li+, Na+, K+, Mg2+, Ca2+): EDA and ETS-NOCV approaches.
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- European Physical Journal D (EPJ D), 2021, v. 75, n. 1, p. 1, doi. 10.1140/epjd/s10053-020-00008-0
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Doubly linked chiral phenanthrene oligomers for homogeneously π-extended helicenes with large effective conjugation length.
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- Nature Communications, 2022, v. 13, n. 1, p. 1, doi. 10.1038/s41467-022-29108-8
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- Article
Spin-sate reconfiguration induced by alternating magnetic field for efficient oxygen evolution reaction.
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- Nature Communications, 2021, v. 12, n. 1, p. 1, doi. 10.1038/s41467-021-25095-4
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- Article
The Key Role of Competition between Orbital and Electrostatic Interactions in the Adsorption on Transition Metal Single‐Atom Catalysts Anchored by N‐doped Graphene.
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- ChemCatChem, 2022, v. 14, n. 16, p. 1, doi. 10.1002/cctc.202200275
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Mechanism and Origins of Product Selectivity of Au‐Catalyzed Coupling Benzisoxazoles with Ynamides: A Computational Study.
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- ChemCatChem, 2020, v. 12, n. 20, p. 5276, doi. 10.1002/cctc.202000725
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Charge transfer interaction revisited by a Fermi-Dirac derived approach.
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- Journal of Molecular Modeling, 2024, v. 30, n. 9, p. 1, doi. 10.1007/s00894-024-06097-7
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Insight into the interaction between amino acids and SO<sub>2</sub>: Detailed bonding modes.
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- Journal of Molecular Modeling, 2024, v. 30, n. 8, p. 1, doi. 10.1007/s00894-024-06083-z
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Ab initio investigation on the mechanism of SO<sub>2</sub> activation by P/B intermolecular frustrated Lewis pairs.
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- Journal of Molecular Modeling, 2024, v. 30, n. 8, p. 1, doi. 10.1007/s00894-024-06038-4
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Ab initio investigation of the competition of pnicogen, halogen, and hydrogen bonds resulting from the interactions between cyanophosphine and hypohalous acids.
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- Journal of Molecular Modeling, 2024, v. 30, n. 1, p. 1, doi. 10.1007/s00894-023-05809-9
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Electronic structure and interaction in CH<sub>4</sub>@C<sub>60</sub>: a first-principle investigation.
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- Journal of Molecular Modeling, 2022, v. 28, n. 7, p. 1, doi. 10.1007/s00894-022-05172-1
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On the Stabilization of Carbynes Encapsulated in Penta-Graphene Nanotubes: a DFT Study.
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- Journal of Molecular Modeling, 2021, v. 27, n. 11, p. 1, doi. 10.1007/s00894-021-04918-7
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Synergistic and antagonistic interplay between tetrel bond and pnicogen bond in complexes involving ring compounds.
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- Journal of Molecular Modeling, 2019, v. 25, n. 12, p. 1, doi. 10.1007/s00894-019-4206-1
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A theoretical investigation on the complexes of B<sub>3</sub>O<sub>3</sub>H<sub>3</sub> with acetylene and its substituted derivatives.
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- Journal of Molecular Modeling, 2019, v. 25, n. 11, p. N.PAG, doi. 10.1007/s00894-019-4223-0
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Formation of active species from ruthenium alkylidene catalysts—an insight from computational perspective.
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- Journal of Molecular Modeling, 2019, v. 25, n. 11, p. N.PAG, doi. 10.1007/s00894-019-4202-5
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Investigation of 3D pharmacophore of N-benzyl benzamide molecules of melanogenesis inhibitors using a new descriptor Klopman index: uncertainties in model.
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- Journal of Molecular Modeling, 2019, v. 25, n. 8, p. N.PAG, doi. 10.1007/s00894-019-4120-6
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Triel bonds in RZH<sub>2</sub>···NH<sub>3</sub>: hybridization, solvation, and substitution.
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- Journal of Molecular Modeling, 2019, v. 25, n. 8, p. N.PAG, doi. 10.1007/s00894-019-4089-1
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A computational approach to design energetic ionic liquids.
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- Journal of Molecular Modeling, 2013, v. 19, n. 6, p. 2317, doi. 10.1007/s00894-013-1775-2
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Natural bond orbital, nuclear magnetic resonance analysis and hybrid-density functional theory study of σ-aromaticity in AlF, AlCl, AlBr and AlI.
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- Journal of Molecular Modeling, 2013, v. 19, n. 6, p. 2549, doi. 10.1007/s00894-013-1805-0
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- Article
Exohedral Diels‐Alder Reactivity of Endohedral Metallofullerene C<sub>36</sub>.
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- Chemistry - A European Journal, 2024, v. 30, n. 58, p. 1, doi. 10.1002/chem.202401568
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Electron Sharing and Anion-π Recognition in Molecular Triangular Prisms.
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- Angewandte Chemie, 2013, v. 125, n. 49, p. 13338, doi. 10.1002/ange.201307984
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- Article
A Density Functional Investigation of Geometrical and Electronic Structures, Charge Transfer, and Photoluminescent Property of a Zinc(II) Complex with 5-Amino-2-(1H-Benzoimidazol-2-yl)-Phenol.
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- Journal of Structural Chemistry, 2018, v. 59, n. 5, p. 1088, doi. 10.1134/S0022476618050104
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Conformational Control and Photophysical Properties of Methylene‐Tethered Bis[(naphthalene‐2‐yl)vinyl]benzenes.
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- ChemPhotoChem, 2019, v. 3, n. 8, p. 605, doi. 10.1002/cptc.201900145
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Planets around the evolved stars 24 Boötis and γ Libra: A 30 d-period planet and a double giant-planet system in possible 7:3 MMR.
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- Publications of the Astronomical Society of Japan, 2018, v. 70, n. 4, p. N.PAG, doi. 10.1093/pasj/psy052
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First photometric analysis of magnetic activity and orbital period variations for the semi-detached binary BU Vulpeculae.
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- Publications of the Astronomical Society of Japan, 2018, v. 70, n. 4, p. N.PAG, doi. 10.1093/pasj/psy064
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Orbital solution leading to an acceptable interpretation for the enigmatic gamma-ray binary HESS J0632+057.
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- Publications of the Astronomical Society of Japan, 2018, v. 70, n. 4, p. N.PAG, doi. 10.1093/pasj/psy053
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