Works matching DE "ORBITAL interaction"
Results: 241
Theoretical Investigation of Bond Dissociation Energies of exo -Polyhedral B–H and B–F Bonds of closo -Borate Anions [B n H n−1 X] 2− (n = 6, 10, 12; X = H, F).
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- Computation, 2025, v. 13, n. 2, p. 28, doi. 10.3390/computation13020028
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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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Aggregation of N‐Heteropolycyclic Aromatic Molecules: The Acridine Dimer and Trimer.
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- Chemistry - A European Journal, 2024, v. 30, n. 44, p. 1, doi. 10.1002/chem.202401340
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Homochiral and Heterochiral Self‐Sorting Assemblies of Antiaromatic Ni(II) Norcorrole Dimers.
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- Chemistry - A European Journal, 2024, v. 30, n. 39, p. 1, doi. 10.1002/chem.202400292
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Controlling Diastereoselectivity in Dearomatizing Diels‐Alder Reactions of Nitroarenes with 2‐Trimethylsilyloxycyclohexadiene.
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- Chemistry - A European Journal, 2024, v. 30, n. 34, p. 1, doi. 10.1002/chem.202303697
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Exploring Spin‐Orbit Effects in a [Cu<sub>6</sub>Tl]<sup>+</sup> Nanocluster Featuring an Uncommon Tl−H Interaction.
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- Chemistry - A European Journal, 2024, v. 30, n. 25, p. 1, doi. 10.1002/chem.202400390
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Exo‐Selective Diels–Alder Reactions.
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- Chemistry - A European Journal, 2024, v. 30, n. 17, p. 1, doi. 10.1002/chem.202304371
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Affinity of Telluronium Chalcogen Bond Donors for Lewis Bases in Solution: A Critical Experimental‐Theoretical Joint Study.
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- Chemistry - A European Journal, 2024, v. 30, n. 7, p. 1, doi. 10.1002/chem.202302933
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Binding Properties of Small Electrophilic Anions [B<sub>6</sub>X<sub>5</sub>]<sup>−</sup> and [B<sub>10</sub>X<sub>9</sub>]<sup>−</sup> (X=Cl, Br, I): Activation of Small Molecules Based on π‐Backbonding.
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- Chemistry - A European Journal, 2023, v. 29, n. 72, p. 1, doi. 10.1002/chem.202302247
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Xanthene‐Separated 24 π‐Electron Antiaromatic Rosarin Dimer.
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- Chemistry - A European Journal, 2023, v. 29, n. 45, p. 1, doi. 10.1002/chem.202301501
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Synthesis, Structural Characterization, and Bonding of Molecular Heavier Beryllium Chalcogenides.
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- Chemistry - A European Journal, 2023, v. 29, n. 44, p. 1, doi. 10.1002/chem.202301418
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High Rates of Quinone‐Alkyne Cycloaddition Reactions are Dictated by Entropic Factors.
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- Chemistry - A European Journal, 2023, v. 29, n. 39, p. 1, doi. 10.1002/chem.202300231
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Coordination versus Insertion: On the Interaction of 5 d‐Transition Metal Carbonyl Clusters with Silver(I).
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- Chemistry - A European Journal, 2023, v. 29, n. 34, p. 1, doi. 10.1002/chem.202300908
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Quest of Quadruple Bonding Between Two Main‐Group Atoms in AeB<sup>−</sup> and AeC (Ae=Ca, Sr, Ba) and the Role of d Orbitals of Heavier Alkaline‐Earth Atoms in Covalent Interactions.
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- Chemistry - A European Journal, 2023, v. 29, n. 30, p. 1, doi. 10.1002/chem.202300446
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Substituent Effects in Bioorthogonal Diels--Alder Reactions of 1,2,4,5-Tetrazines.
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- Chemistry - A European Journal, 2023, v. 29, n. 29, p. 1, doi. 10.1002/chem.202300345
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Secondary Orbital Effect Involving Fluorine is Responsible for Substrate‐Controlled Diastereodivergence in the Catalyzed syn‐aza‐Henry Reaction of α‐Fluoronitroalkanes.
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- Chemistry - A European Journal, 2023, v. 29, n. 24, p. 1, doi. 10.1002/chem.202204066
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How Bases Catalyze Diels‐Alder Reactions.
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- Chemistry - A European Journal, 2023, v. 29, n. 7, p. 1, doi. 10.1002/chem.202203121
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Isolation of Elusive Phosphinidene‐Chlorotetrylenes: The Heavier Cyanogen Chloride Analogues.
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- Chemistry - A European Journal, 2022, v. 28, n. 54, p. 1, doi. 10.1002/chem.202201242
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Modeling Heme Peroxidase: Heme Saddling Facilitates Reactions with Hyperperoxides To Form High‐Valent Fe<sup>IV</sup>‐Oxo Species.
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- Chemistry - A European Journal, 2022, v. 28, n. 52, p. 1, doi. 10.1002/chem.202201139
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How Ionization Catalyzes Diels–Alder Reactions.
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- Chemistry - A European Journal, 2022, v. 28, n. 40, p. 1, doi. 10.1002/chem.202201620
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Front Cover: How Ionization Catalyzes Diels‐Alder Reactions (Chem. Eur. J. 40/2022).
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- Chemistry - A European Journal, 2022, v. 28, n. 40, p. 1, doi. 10.1002/chem.202201619
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How Ionization Catalyzes Diels‐Alder Reactions.
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- Chemistry - A European Journal, 2022, v. 28, n. 40, p. 1, doi. 10.1002/chem.202200987
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Unlocking Spin Gates of Transition Metal Oxides via Strain Stimuli to Augment Potassium Ion Storage.
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- Angewandte Chemie, 2024, v. 136, n. 23, p. 1, doi. 10.1002/ange.202404834
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Metavalent Bonding in 2D Chalcogenides: Structural Origin and Chemical Mechanisms.
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- Angewandte Chemie, 2024, v. 136, n. 1, p. 1, doi. 10.1002/ange.202313852
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Titelbild: Visible Light Responsive Dinuclear Zinc Complex Consisting of Proximally Arranged Two d<sup>10</sup>‐Zinc Centers (Angew. Chem. 50/2023).
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- Angewandte Chemie, 2023, v. 135, n. 50, p. 1, doi. 10.1002/ange.202315576
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Visible Light Responsive Dinuclear Zinc Complex Consisting of Proximally Arranged Two d<sup>10</sup>‐Zinc Centers**.
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- Angewandte Chemie, 2023, v. 135, n. 50, p. 1, doi. 10.1002/ange.202310571
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Detection of Per‐ and Polyfluoroalkyl Substances (PFAS) by Interrupted Energy Transfer.
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- Angewandte Chemie, 2023, v. 135, n. 47, p. 1, doi. 10.1002/ange.202309928
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Forcing Twisted 1,7‐Dibromoperylene Diimides to Flatten in the Solid State: What a Difference an Atom Makes.
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- Angewandte Chemie, 2023, v. 135, n. 45, p. 1, doi. 10.1002/ange.202310445
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Light‐driven Orderly Assembly of Ir‐atomic Chains to Integrate a Dynamic Reaction Pathway for Acidic Oxygen Evolution.
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- Angewandte Chemie, 2023, v. 135, n. 21, p. 1, doi. 10.1002/ange.202301128
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Atroposelective Access to 1,3‐Oxazepine‐Containing Bridged Biaryls via Carbene‐Catalyzed Desymmetrization of Imines.
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- Angewandte Chemie, 2023, v. 135, n. 1, p. 1, doi. 10.1002/ange.202211977
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Spontaneous Assembly and Three‐Dimensional Stacking of Antiaromatic 5,15‐Dioxaporphyrin on HOPG.
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- Angewandte Chemie, 2022, v. 134, n. 48, p. 1, doi. 10.1002/ange.202212726
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Polycyclic Hydrocarbons from [4n]Annulenes: Correlation versus Hybridization Forces in the Formation of Diradicaloids.
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- Angewandte Chemie, 2022, v. 134, n. 44, p. 1, doi. 10.1002/ange.202209138
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Introducing 4s–2p Orbital Hybridization to Stabilize Spinel Oxide Cathodes for Lithium‐Ion Batteries.
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- Angewandte Chemie, 2022, v. 134, n. 27, p. 1, doi. 10.1002/ange.202201969
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Be–Be π‐Bonding and Predicted Superconductivity in MBe<sub>2</sub> (M=Zr, Hf).
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- Angewandte Chemie, 2022, v. 134, n. 4, p. 1, doi. 10.1002/ange.202114303
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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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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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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 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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Machine learning reveals orbital interaction in materials.
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- Science & Technology of Advanced Materials, 2017, v. 18, n. 1, p. 756, doi. 10.1080/14686996.2017.1378060
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Machine learning reveals orbital interaction in materials.
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- Science & Technology of Advanced Materials, 2017, v. 18, n. 1, p. 756, doi. 10.1080/14686996.2017.1378060
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Using orbital sensitivity analysis to pinpoint the role of orbital interactions in thermoelectric power factor.
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- NPJ Computational Materials, 2023, v. 9, n. 1, p. 1, doi. 10.1038/s41524-023-01103-7
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A hybrid Monte Carlo study of bond-stretching electron–phonon interactions and charge order in BaBiO<sub>3</sub>.
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- NPJ Computational Materials, 2023, v. 9, n. 1, p. 1, doi. 10.1038/s41524-023-00998-6
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Hubbard U through polaronic defect states.
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- NPJ Computational Materials, 2022, v. 8, n. 1, p. 1, doi. 10.1038/s41524-022-00958-6
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Acute ethmoiditis in children with orbital complications.
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- ORL.ro, 2016, v. 9, n. 31, p. 55
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Electron scattering in time-dependent density functional theory.
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- European Physical Journal B: Condensed Matter, 2018, v. 91, n. 6, p. 1, doi. 10.1140/epjb/e2018-90101-2
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Bond-breaking excitations with diverging coupling matrix of response density functional theory from highest-level functionals.
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- European Physical Journal B: Condensed Matter, 2018, v. 91, n. 6, p. 1, doi. 10.1140/epjb/e2018-90088-6
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