Works matching DE "MOLECULAR orbitals"
Results: 2609
Exploration of Methylmercury Adsorption on Montmorillonite Surfaces Through Density Functional Theory.
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- Processes, 2025, v. 13, n. 2, p. 330, doi. 10.3390/pr13020330
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Generalized Solvent Effect on the Fluorescence Performance of Spiropyran for Advanced Quick Response Code Dynamic Anti-Counterfeiting Sensing.
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- International Journal of Molecular Sciences, 2025, v. 26, n. 4, p. 1531, doi. 10.3390/ijms26041531
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Triclosan Adsorption on Chitosan: Computational Study of Molecular Interactions and Potential for Environmental Remediation.
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- Polymers (20734360), 2025, v. 17, n. 4, p. 487, doi. 10.3390/polym17040487
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Structure-Impact Sensitivity Relation of Certain Explosive Compounds.
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- Journal of Energetic Materials, 2009, v. 27, n. 2, p. 94, doi. 10.1080/07370650802405182
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Predicting the Impact Sensitivities of Polynitro Compounds Using Quantum Chemical Descriptors.
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- Journal of Energetic Materials, 2006, v. 24, n. 1, p. 17, doi. 10.1080/07370650500374326
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Identification and Conformer Analysis of a Novel Redox-Active Motif, Pro-Ala-Ser-Cys-Cys-Ser, in Drosophila Tliioredoxin Reductase by Semiempirical Molecular Orbital Calculation.
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- Bioscience, Biotechnology & Biochemistry, 2011, v. 75, n. 3, p. 516, doi. 10.1271/bbb.100740
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Synthesis and Characterization of Wide‐Bandgap Conjugated Polymers Consisting of Same Electron Donor and Different Electron‐Deficient Units and Their Application for Nonfullerene Polymer Solar Cells.
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- Macromolecular Chemistry & Physics, 2020, v. 221, n. 10, p. 1, doi. 10.1002/macp.202000030
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Synthesis and Characterization of Solution Processable Poly(pyrazolines).
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- Macromolecular Chemistry & Physics, 2020, v. 221, n. 6, p. 1, doi. 10.1002/macp.201900457
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Polymer Electron Acceptors Based on Iso-Naphthalene Diimide Unit with High LUMO Levels.
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- Macromolecular Chemistry & Physics, 2017, v. 218, n. 6, p. n/a, doi. 10.1002/macp.201600606
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Synthesis and Photovoltaic Properties of New Multifused Anthradithiophene-Based Narrow-Bandgap D-A Copolymers.
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- Macromolecular Chemistry & Physics, 2014, v. 215, n. 13, p. 1287, doi. 10.1002/macp.201400119
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The Quest for Stable Borozene Core in Main‐Group Capped Inverse Sandwich Complexes, [(HE)<sub>2</sub>B<sub>6</sub>H<sub>6</sub>]<sup>2−</sup> (E=B, Al, Ga, In, and Tl).
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- Chemistry - A European Journal, 2024, v. 30, n. 54, p. 1, doi. 10.1002/chem.202402410
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Narrowband Blue Circularly Polarized Luminescence Emitter Based on BN‐Doped Benzo[6]helicene with Stimuli‐Responsive Properties.
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- Chemistry - A European Journal, 2024, v. 30, n. 52, p. 1, doi. 10.1002/chem.202402257
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Cation‐Stacking Approach Enabling Interconversion between Bis(xanthylium) and its Reduced Species.
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- Chemistry - A European Journal, 2024, v. 30, n. 47, p. 1, doi. 10.1002/chem.202401683
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Cover Feature: In Silico Design and Characterization of a New Molecular Electride: Li@Calix[3]Pyrrole (Chem. Eur. J. 38/2024).
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- Chemistry - A European Journal, 2024, v. 30, n. 38, p. 1, doi. 10.1002/chem.202401978
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Spin‐Vibronic Coupling Controls the Intersystem Crossing of Iodine‐Substituted BODIPY Triplet Chromophores.
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- Chemistry - A European Journal, 2024, v. 30, n. 4, p. 1, doi. 10.1002/chem.202303154
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Infrared Spectroscopic and Theoretical Investigations of Group 13 Oxyfluorides OMF<sub>2</sub> and OMF (M=B, Al, Ga, In).
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- Chemistry - A European Journal, 2023, v. 29, n. 49, p. 1, doi. 10.1002/chem.202301676
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Insight into the Structural and Emissive Behavior of a Three‐Dimensional Americium(III) Formate Coordination Polymer.
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- Chemistry - A European Journal, 2023, v. 29, n. 41, p. 1, doi. 10.1002/chem.202300077
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Effects of Central Elements on the Properties of Group 13 Dialdiminate Complexes.
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- Chemistry - A European Journal, 2023, v. 29, n. 38, p. 1, doi. 10.1002/chem.202300654
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Electronic Structure and Aromaticity of an Unusual Cyclo[18]carbon Precursor, C<sub>18</sub>Br<sub>6</sub>.
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- Chemistry - A European Journal, 2023, v. 29, n. 31, p. 1, doi. 10.1002/chem.202300348
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Orbital Nature of Carboionic Monoradicals Made from Diradicals.
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- Chemistry - A European Journal, 2023, v. 29, n. 27, p. 1, doi. 10.1002/chem.202300388
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Double‐σ‐Bonded Close‐Shell Dimers and Peroxy‐Linked Open‐Shell Dimer Derived from a C<sub>3</sub> Symmetric Trioxophenalenyl Neutral Diradical.
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- Chemistry - A European Journal, 2022, v. 28, n. 52, p. 1, doi. 10.1002/chem.202201426
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Nonbonding/Bonding Molecular Orbital Regulation of Nitrogen‐Boron‐Oxygen‐embedded Blue/Green Multiresonant TADF Emitters with High Efficiency and Color Purity.
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- Chemistry - A European Journal, 2022, v. 28, n. 48, p. 1, doi. 10.1002/chem.202201605
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Front Cover: Nonbonding/Bonding Molecular Orbital Regulation of Nitrogen‐Boron‐Oxygen‐embedded Blue/Green Multiresonant TADF Emitters with High Efficiency and Color Purity (Chem. Eur. J. 48/2022).
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- Chemistry - A European Journal, 2022, v. 28, n. 48, p. 1, doi. 10.1002/chem.202202288
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Nonbonding/Bonding Molecular Orbital Regulation of Nitrogen‐Boron‐Oxygen‐embedded Blue/Green Multiresonant TADF Emitters with High Efficiency and Color Purity.
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- Chemistry - A European Journal, 2022, v. 28, n. 48, p. 1, doi. 10.1002/chem.202201605
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Cover Feature: Ammonia Borane, NH<sub>3</sub>BH<sub>3</sub>: A Threshold Photoelectron–Photoion Coincidence Study of a Potential Hydrogen‐Storage Material (Chem. Eur. J. 42/2022).
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- Chemistry - A European Journal, 2022, v. 28, n. 42, p. 1, doi. 10.1002/chem.202201378
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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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A Carbene‐Stabilized Boryl‐Phosphinidene.
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- Chemistry - A European Journal, 2022, v. 28, n. 31, p. 1, doi. 10.1002/chem.202200913
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Marriage of Heterobuckybowls with Triptycene: Molecular Waterwheels for Separating C<sub>60</sub> and C<sub>70</sub>.
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- Chemistry - A European Journal, 2022, v. 28, n. 20, p. 1, doi. 10.1002/chem.202200306
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Metalla‐Carbaporphyrinoids Consisting of an Acyclic N‐Confused Tetrapyrrole Analogue Served as Stable Near‐Infrared‐II Dyes.
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- Angewandte Chemie, 2024, v. 136, n. 23, p. 1, doi. 10.1002/ange.202405059
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A Homochiral Fulgide Organic Ferroelectric Crystal with Photoinduced Molecular Orbital Breaking.
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- Angewandte Chemie, 2023, v. 135, n. 51, p. 1, doi. 10.1002/ange.202315189
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Increasing Chemical Diversity of B<sub>2</sub>N<sub>2</sub> Anthracene Derivatives by Introducing Continuous Multiple Boron‐Nitrogen Units.
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- Angewandte Chemie, 2023, v. 135, n. 50, p. 1, doi. 10.1002/ange.202314148
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Long‐Life, High‐Rate Rechargeable Lithium Batteries Based on Soluble Bis(2‐pyrimidyl) Disulfide Cathode.
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- Angewandte Chemie, 2023, v. 135, n. 37, p. 1, doi. 10.1002/ange.202308561
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About Perfluoropolyhedranes, Their Electron‐Accepting Ability and Questionable Supramolecular Hosting Capacity.
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- Angewandte Chemie, 2023, v. 135, n. 37, p. 1, doi. 10.1002/ange.202302942
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Molecular‐Orbital Delocalization Enhances Charge Transfer in π‐Conjugated Organic Semiconductors.
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- Angewandte Chemie, 2023, v. 135, n. 34, p. 1, doi. 10.1002/ange.202306709
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Divergent Stabilities of Tetravalent Cerium, Uranium, and Neptunium Imidophosphorane Complexes.
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- Angewandte Chemie, 2023, v. 135, n. 34, p. 1, doi. 10.1002/ange.202306580
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Observation of Confinement‐Free Neutral Group Three Transition Metal Carbonyls Sc(CO)<sub>7</sub> and TM(CO)<sub>8</sub> (TM=Y, La).
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- Angewandte Chemie, 2023, v. 135, n. 32, p. 1, doi. 10.1002/ange.202305490
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Magnesium(I) Reduction of Aluminum(III) Hydride Complexes: Generation of Mixed Valence Aluminum (Al<sup>I</sup>/Al<sup>0</sup>) Hydride Cluster Compounds, [Al<sub>6</sub>H<sub>8</sub>(NR<sub>3</sub>)<sub>2</sub>{Mg(β‐diketiminate)}<sub>4</sub>]**
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- Angewandte Chemie, 2023, v. 135, n. 30, p. 1, doi. 10.1002/ange.202305582
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High‐Throughput Screening of Electrocatalysts for Nitrogen Reduction Reactions Accelerated by Interpretable Intrinsic Descriptor.
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- Angewandte Chemie, 2023, v. 135, n. 19, p. 1, doi. 10.1002/ange.202300122
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A Two‐Dimensional Porphyrin Coordination Supramolecular Network Cathode for High‐Performance Aqueous Dual‐Ion Battery.
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- Angewandte Chemie, 2023, v. 135, n. 12, p. 1, doi. 10.1002/ange.202217744
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A Switchable Near‐Infrared‐Absorbing Dye Based on Redox‐Bistable Benzitetraazaporphyrin.
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- Angewandte Chemie, 2023, v. 135, n. 11, p. 1, doi. 10.1002/ange.202218358
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Synthesis of a Dicyclohepta[a,g]heptalene‐Containing Polycyclic Conjugated Hydrocarbon and the Impact of Non‐Alternant Topologies.
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- Angewandte Chemie, 2023, v. 135, n. 10, p. 1, doi. 10.1002/ange.202217124
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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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A Three‐Membered Diazo‐Aluminum Heterocycle to Access an Al=C π Bonding Species.
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- Angewandte Chemie, 2022, v. 134, n. 42, p. 1, doi. 10.1002/ange.202211800
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Fano Resonance in Single‐Molecule Junctions.
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- Angewandte Chemie, 2022, v. 134, n. 40, p. 1, doi. 10.1002/ange.202210097
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Efficient Synthesis of Multiply Seven‐Membered‐Ring Fused Porphyrins by Rhodium‐Catalyzed [5+2] Annulation.
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- Angewandte Chemie, 2022, v. 134, n. 39, p. 1, doi. 10.1002/ange.202209594
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Computational Design, Synthesis, and Photochemistry of Cy7‐PPG, an Efficient NIR‐Activated Photolabile Protecting Group for Therapeutic Applications.
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- Angewandte Chemie, 2022, v. 134, n. 27, p. 1, doi. 10.1002/ange.202201308
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Molecular and Spin Structures of a Through‐Space Conjugated Triradical System.
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- Angewandte Chemie, 2022, v. 134, n. 14, p. 1, doi. 10.1002/ange.202200688
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3,4,5‐Trimethoxy Substitution on an N‐DMBI Dopant with New N‐Type Polymers: Polymer‐Dopant Matching for Improved Conductivity‐Seebeck Coefficient Relationship.
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- Angewandte Chemie, 2021, v. 133, n. 52, p. 27418, doi. 10.1002/ange.202110505
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Origin of the α‐Effect in S<sub>N</sub>2 Reactions.
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- Angewandte Chemie, 2021, v. 133, n. 38, p. 21008, doi. 10.1002/ange.202106053
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Multi‐Resonance Deep‐Red Emitters with Shallow Potential‐Energy Surfaces to Surpass Energy‐Gap Law**.
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- Angewandte Chemie, 2021, v. 133, n. 37, p. 20661, doi. 10.1002/ange.202107848
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