Works matching DE "FRONTIER orbitals"
Results: 2296
Research on Al<sub>12</sub>C<sub>12</sub> as a gas sensor for detecting of CH<sub>4</sub>, CO, H<sub>2</sub>, NO and NH<sub>3</sub> based on density functional theory.
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- Journal of Nanoparticle Research, 2025, v. 27, n. 2, p. 1, doi. 10.1007/s11051-024-06204-y
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Investigating the link between microplastic exposure (benzyl butyl phthalate) and neurodegenerative diseases using high-performance computational toxicology.
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- Toxicology Research, 2025, v. 14, n. 1, p. 1, doi. 10.1093/toxres/tfae211
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Kinetic and equilibrium investigation of the lead (II) adsorption via orange peel and lemon peel: realistic adsorption design for poly(limonene) framework.
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- Canadian Journal of Chemistry, 2025, v. 103, n. 3, p. 99, doi. 10.1139/cjc-2024-0072
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Repurposing FDA-Approved Agents to Develop a Prototype Helicobacter pylori Shikimate Kinase (HPSK) Inhibitor: A Computational Approach Using Virtual Screening, MM-GBSA Calculations, MD Simulations, and DFT Analysis.
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- Pharmaceuticals (14248247), 2025, v. 18, n. 2, p. 174, doi. 10.3390/ph18020174
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Pyridine vs. Thiazole in Cyclometalated N^C^N Ni(II) Complexes.
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- Inorganics, 2025, v. 13, n. 2, p. 41, doi. 10.3390/inorganics13020041
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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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Reaction Mechanism Study of LiNH 2 BH 3 and (LiH) n (n = 1–5) Clusters Based on Density Functional Theory.
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- Molecules, 2025, v. 30, n. 4, p. 929, doi. 10.3390/molecules30040929
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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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Thieno[3,4‐c]pyrrole‐4,6‐dione‐Based Conjugated Polymers for Nonfullerene Organic Solar Cells.
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- Macromolecular Chemistry & Physics, 2022, v. 223, n. 5, p. 1, doi. 10.1002/macp.202100421
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Twisted Alkylthiothien‐2‐yl Flanks and Extended Conjugation Length Synergistically Enhanced Photovoltaic Performance by Boosting Dielectric Constant and Carriers Kinetic Characteristics.
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- Macromolecular Chemistry & Physics, 2021, v. 222, n. 12, p. 1, doi. 10.1002/macp.202100030
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Synthesis and Evaluation of Charge Transport Property of Ethynylene‐Bridged Anthracene Oligomers.
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- Macromolecular Chemistry & Physics, 2021, v. 222, n. 11, p. 1, doi. 10.1002/macp.202100024
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Isoindigo (IID)‐Based Semiconductor with F⋯S Interaction Locked Conformation for High‐Performance Ambipolar Bottom‐Gate Top‐Contact Field‐Effect Transistors.
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- Macromolecular Chemistry & Physics, 2020, v. 221, n. 18, p. 1, doi. 10.1002/macp.202000189
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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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Conjugated Main Chain Azo‐Polymers Based on Polycyclic Aromatic Hydrocarbons.
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- Macromolecular Chemistry & Physics, 2019, v. 220, n. 22, p. N.PAG, doi. 10.1002/macp.201900303
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Synthesis of Alkyl‐Substituted Quinoxaline‐Based Copolymers Along with Photophysical Property Modulation for Polymer Solar Cells.
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- Macromolecular Chemistry & Physics, 2018, v. 219, n. 15, p. 1, doi. 10.1002/macp.201800117
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A Straightforward Synthesis of Chlorine‐Bearing Donor–Acceptor Alternating Copolymers with Deep Frontier Orbital Levels.
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- Macromolecular Chemistry & Physics, 2014, v. 215, n. 14, p. 1388, doi. 10.1002/macp.201400131
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Peripheral Fusion of Carbon‐Based Aromatic Rings to B<sub>4</sub>N<sub>4</sub>‐Heteropentalene Leading to Close π‐Stacking in the Solid State.
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- Chemistry - A European Journal, 2024, v. 30, n. 68, p. 1, doi. 10.1002/chem.202402862
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Cover Feature: Aromaticity in Isoelectronic Analogues of Benzene, Carborazine and Borazine, from Electronic Structure and Magnetic Property (Chem. Eur. J. 66/2024).
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- Chemistry - A European Journal, 2024, v. 30, n. 66, p. 1, doi. 10.1002/chem.202486603
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Aromaticity in Isoelectronic Analogues of Benzene, Carborazine and Borazine, from Electronic Structure and Magnetic Property.
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- Chemistry - A European Journal, 2024, v. 30, n. 66, p. 1, doi. 10.1002/chem.202403369
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Computational Design of 3D Lantern Organic Framework.
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- Chemistry - A European Journal, 2024, v. 30, n. 61, p. 1, doi. 10.1002/chem.202402383
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Two‐Coordinate Dinuclear Donor‐Gold(I)‐Acceptor Complexes Exhibiting Multiple Excitation Wavelength Dependent Phosphorescence.
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- Chemistry - A European Journal, 2024, v. 30, n. 60, p. 1, doi. 10.1002/chem.202401203
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Aromaticity in the Spectroscopic Spotlight of Hexaphyrins.
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- Chemistry - A European Journal, 2024, v. 30, n. 52, p. 1, doi. 10.1002/chem.202401933
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Rational Molecular Design of Diketopyrrolopyrrole‐Based n‐Type and Ambipolar Polymer Semiconductors.
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- Chemistry - A European Journal, 2024, v. 30, n. 47, p. 1, doi. 10.1002/chem.202401812
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Cover Feature: Charge‐Transfer Complexes: Halogen‐Doped Anthracene as a Case of Study (Chem. Eur. J. 41/2024).
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- Chemistry - A European Journal, 2024, v. 30, n. 41, p. 1, doi. 10.1002/chem.202402419
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Charge‐Transfer Complexes: Halogen‐Doped Anthracene as a Case of Study.
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- Chemistry - A European Journal, 2024, v. 30, n. 41, p. 1, doi. 10.1002/chem.202400519
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Tandem Four‐Component Reaction to Access Fused Polycycles Exhibiting Aggregation‐Enhanced Through‐Space Charge Transfer Emission.
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- Chemistry - A European Journal, 2024, v. 30, n. 39, p. 1, doi. 10.1002/chem.202400998
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In Silico Design and Characterization of a New Molecular Electride: Li@Calix[3]Pyrrole.
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- Chemistry - A European Journal, 2024, v. 30, n. 38, p. 1, doi. 10.1002/chem.202400448
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A Fluorination Strategy and Low‐Acidity Anchoring Group in Self‐Assembled Molecules for Efficient and Stable Inverted Perovskite Solar Cells.
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- Chemistry - A European Journal, 2024, v. 30, n. 33, p. 1, doi. 10.1002/chem.202400629
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Near‐IR Capturing N‐Methylbenzene Sulfonamide‐Phenothiazine Incorporating Strong Electron Acceptor Push‐Pull Systems: Photochemical Ultrafast Carrier Dynamics.
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- Chemistry - A European Journal, 2024, v. 30, n. 25, p. 1, doi. 10.1002/chem.202304313
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Highly Sensitive Switchable Sensors for Hydroxide on Glass Surfaces Based on Isoquinolinium-Quinolinium-substituted Acetylenes.
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- Chemistry - A European Journal, 2024, v. 30, n. 22, p. 1, doi. 10.1002/chem.202304034
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Transport Properties with Multiple Functions of Fe@C<sub>60</sub>‐GNR Single Molecule.
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- Chemistry - A European Journal, 2024, v. 30, n. 18, p. 1, doi. 10.1002/chem.202303919
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(Benz)imidazo[1,2‐a]quinolinium Salts: Access via Unprecedented Regiospecific non‐AAIPEX Strategy and Study of Their Tunable Properties.
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- Chemistry - A European Journal, 2024, v. 30, n. 17, p. 1, doi. 10.1002/chem.202303744
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Fluorinated Polymer Donors for Nonfullerene Organic Solar Cells.
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- Chemistry - A European Journal, 2024, v. 30, n. 12, p. 1, doi. 10.1002/chem.202303155
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A Conformationally Stable π‐Expanded X‐Type Double Helicene Comprising Dihydropyracylene Units with Multistage Redox Behavior.
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- Chemistry - A European Journal, 2024, v. 30, n. 8, p. 1, doi. 10.1002/chem.202303336
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Exploring the Influence of the Phosphorus‐Heteroatom Substitution in Nicotine on Its Electronic and Vibrational Spectroscopic Properties.
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- Chemistry - A European Journal, 2024, v. 30, n. 7, p. 1, doi. 10.1002/chem.202302534
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Cyano Decoration of π‐Bridge to Boost Photoluminescence and Electroluminescence Quantum Yields of Triazine/Carbazole Based Blue TADF Emitter.
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- Chemistry - A European Journal, 2024, v. 30, n. 4, p. 1, doi. 10.1002/chem.202303169
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Doubly Bridged Anthracenes: Blue Emitters for OLEDs.
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- Chemistry - A European Journal, 2024, v. 30, n. 4, p. 1, doi. 10.1002/chem.202303037
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Prediction of Strong Solvatochromism in a Molecular Photocatalyst.
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- Chemistry - A European Journal, 2024, v. 30, n. 1, p. 1, doi. 10.1002/chem.202302643
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Heteroditopic NHC Ligand Supported Manganese(I) Complexes: Synthesis, Characterization, and Activity as Non‐bifunctional Phosphine‐Free Catalyst for the α‐Alkylation of Nitriles.
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- Chemistry - A European Journal, 2024, v. 30, n. 1, p. 1, doi. 10.1002/chem.202302504
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The Field of Main Group Lewis Acids and Lewis Superacids: Important Basics and Recent Developments.
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- Chemistry - A European Journal, 2024, v. 30, n. 1, p. 1, doi. 10.1002/chem.202302457
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π‐Extended Hexapyrrolylbenzenes: Exploring Charge‐Transfer Phenomena in Donor‐Acceptor Propellers.
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- Chemistry - A European Journal, 2023, v. 29, n. 67, p. 1, doi. 10.1002/chem.202302429
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A Blueprint for the Stabilization of Sub‐Valent Alkaline Earth Complexes.
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- Chemistry - A European Journal, 2023, v. 29, n. 54, p. 1, doi. 10.1002/chem.202301850
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Far‐Red Excitation Induced Electron Transfer in Bis Donor‐AzaBODIPY Push‐Pull Systems; Role of Nitrogenous Donors in Promoting Charge Separation.
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- Chemistry - A European Journal, 2023, v. 29, n. 53, p. 1, doi. 10.1002/chem.202301659
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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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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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Azo Appended Modified Lawsone Derived Ru‐Systems with Multi‐Redox Entities. Competitive Electronic Form and the Question of Azo Reduction.
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- Chemistry - A European Journal, 2023, v. 29, n. 23, p. 1, doi. 10.1002/chem.202204049
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Fluorinated Dihydropentalene‐1,4‐Dione: A Strong Electron‐Accepting Unit with Organic Semiconductor Characteristics.
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- Chemistry - A European Journal, 2023, v. 29, n. 17, p. 1, doi. 10.1002/chem.202203873
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Asymmetrical Platinum and Rhodium Dinuclear Complex Strongly Bound to Filled d<sub>z²</sub> Complexes by Unbridged Pt-Metal Bonds: Toward Heterometallic-Extended Metal Atom Chains.
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- Chemistry - A European Journal, 2023, v. 29, n. 16, p. 1, doi. 10.1002/chem.202204057
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Near‐Infrared Emissive Hypervalent Compounds with Germanium(IV)‐Fused Azobenzene π‐Conjugated Systems.
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- Chemistry - A European Journal, 2023, v. 29, n. 12, p. 1, doi. 10.1002/chem.202203423
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Isomerically Pure Oxindole‐Terminated Quinoids for n‐Type Organic Thin‐Film Transistors Enabled by the Chlorination of Quinoidal Core.
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- Chemistry - A European Journal, 2023, v. 29, n. 12, p. 1, doi. 10.1002/chem.202203336
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