Works matching DE "COMPUTER-assisted molecular design"
Results: 340
Dipole Moment Modulation of Terminal Groups Enables Asymmetric Acceptors Featuring Medium Bandgap for Efficient and Stable Ternary Organic Solar Cells.
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- Angewandte Chemie, 2025, v. 137, n. 3, p. 1, doi. 10.1002/ange.202415332
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- Article
Inverse Design of Singlet‐Fission Materials with Uncertainty‐Controlled Genetic Optimization.
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- Angewandte Chemie, 2025, v. 137, n. 3, p. 1, doi. 10.1002/ange.202415056
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- Article
Improved Inhibitors Targeting the Thymidylate Kinase of Multidrug-Resistant Mycobacterium tuberculosis with Favorable Pharmacokinetics.
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- Life (2075-1729), 2025, v. 15, n. 2, p. 173, doi. 10.3390/life15020173
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- Article
The Deconstruction of Supramolecular Structures Based on Modular Precise Macromolecules.
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- Macromolecular Chemistry & Physics, 2018, v. 219, n. 3, p. 1, doi. 10.1002/macp.201700390
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- Article
Fine Control of Side Chains in Random π-Conjugated Terpolymers for Organic Photovoltaics.
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- Macromolecular Chemistry & Physics, 2016, v. 217, n. 13, p. 1513, doi. 10.1002/macp.201600072
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- Article
Benzothiadiazole-Containing Conjugated Polyelectrolytes for Biological Sensing and Imaging.
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- Macromolecular Chemistry & Physics, 2015, v. 216, n. 2, p. 131, doi. 10.1002/macp.201400408
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- Article
Molecular Design and Preparation of a Thermosensitive Poly(lysine ester-diacetoxy tartaric acid) with Good Biocompatibility.
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- Macromolecular Chemistry & Physics, 2014, v. 215, n. 19, p. 1870, doi. 10.1002/macp.201400243
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- Article
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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- Article
A Two‐dimensional Metal‐Organic Framework as Promising Cathode for Advanced Lithium Storage.
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- Chemistry - A European Journal, 2024, v. 30, n. 13, p. 1, doi. 10.1002/chem.202303683
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- Article
Quest for a Rational Molecular Design of Alkyl‐Distyrylbenzene Liquid by Substitution Pattern Modulation.
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- Chemistry - A European Journal, 2023, v. 29, n. 21, p. 1, doi. 10.1002/chem.202203775
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- Publication type:
- Article
Synthesis of 1‐Aminoisoquinolines and Their Application in a Host‐Guest Doped Strategy To Construct Ultralong Room‐Temperature Phosphorescence Materials for Bioimaging.
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- Chemistry - A European Journal, 2023, v. 29, n. 5, p. 1, doi. 10.1002/chem.202202909
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- Publication type:
- Article
Alkyl Chains Tune Molecular Orientations to Enable Dual Passivation in Inverted Perovskite Solar Cells.
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- Angewandte Chemie, 2024, v. 136, n. 30, p. 1, doi. 10.1002/ange.202403610
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- Publication type:
- Article
Rational Design in Photopharmacology with Molecular Photoswitches.
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- Angewandte Chemie, 2023, v. 135, n. 30, p. 1, doi. 10.1002/ange.202300681
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- Publication type:
- Article
Delayed Doublet Emission in a Cerium(III) Complex.
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- Angewandte Chemie, 2023, v. 135, n. 24, p. 1, doi. 10.1002/ange.202302192
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- Publication type:
- Article
Fluorinating the Solid Electrolyte Interphase by Rational Molecular Design for Practical Lithium‐Metal Batteries.
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- Angewandte Chemie, 2022, v. 134, n. 29, p. 1, doi. 10.1002/ange.202204776
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- Publication type:
- Article
Integrated Ring‐Chain Design of a New Fluorinated Ether Solvent for High‐Voltage Lithium‐Metal Batteries.
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- Angewandte Chemie, 2022, v. 134, n. 19, p. 1, doi. 10.1002/ange.202115884
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- Publication type:
- Article
Rational Design of a Two‐Photon Fluorescent Probe for Human Cytochrome P450 3A and the Visualization of Mechanism‐Based Inactivation.
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- Angewandte Chemie, 2022, v. 134, n. 5, p. 1, doi. 10.1002/ange.202113191
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- Publication type:
- Article
Functionalization of Silk by AIEgens through Facile Bioconjugation: Full‐Color Fluorescence and Long‐Term Bioimaging.
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- Angewandte Chemie, 2021, v. 133, n. 22, p. 12532, doi. 10.1002/ange.202015592
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- Publication type:
- Article
Crosslinking of a Single Poly(ionic liquid) by Water into Porous Supramolecular Membranes.
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- Angewandte Chemie, 2020, v. 132, n. 39, p. 17340, doi. 10.1002/ange.202002679
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- Publication type:
- Article
Tuning the Hybridization of Local Exciton and Charge‐Transfer States in Highly Efficient Organic Photovoltaic Cells.
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- Angewandte Chemie, 2020, v. 132, n. 23, p. 9089, doi. 10.1002/ange.201915030
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- Publication type:
- Article
Enhancing Hydrogen Evolution Activity of Au(111) in Alkaline Media through Molecular Engineering of a 2D Polymer.
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- Angewandte Chemie, 2020, v. 132, n. 22, p. 8489, doi. 10.1002/ange.201915855
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- Publication type:
- Article
In situ Spectroscopic Insight into the Origin of the Enhanced Performance of Bimetallic Nanocatalysts towards the Oxygen Reduction Reaction (ORR).
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- Angewandte Chemie, 2019, v. 131, n. 45, p. 16208, doi. 10.1002/ange.201908907
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- Publication type:
- Article
The Role of Heteroatoms Leading to Hydrogen Bonds in View of Extended Chemical Stability of Organic Semiconductors.
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- Advanced Functional Materials, 2015, v. 25, n. 42, p. 6679, doi. 10.1002/adfm.201503241
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- Publication type:
- Article
Spiro Linkage as an Alternative Strategy for Promising Nonfullerene Acceptors in Organic Solar Cells.
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- Advanced Functional Materials, 2015, v. 25, n. 37, p. 5954, doi. 10.1002/adfm.201502413
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- Article
Cation-Anion Interaction-Directed Molecular Design Strategy for Mechanochromic Luminescence.
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- Advanced Functional Materials, 2014, v. 24, n. 6, p. 747, doi. 10.1002/adfm.201302086
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- Publication type:
- Article
Benzobisthiazole as Weak Donor for Improved Photovoltaic Performance: Microwave Conductivity Technique Assisted Molecular Engineering.
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- Advanced Functional Materials, 2014, v. 24, n. 1, p. 28, doi. 10.1002/adfm.201301371
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- Publication type:
- Article
The molecular designs and properties of asymmetric heterocycles (HBrBN) ( n = 1-4).
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- Journal of Structural Chemistry, 2015, v. 56, n. 8, p. 1468, doi. 10.1134/S002247661508003X
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- Publication type:
- Article
A new model predicts hepatocellular carcinoma in patients with HBV-related decompensated liver cirrhosis and long-term antiviral therapy: a prospective study.
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- PeerJ, 2023, p. 1, doi. 10.7717/peerj.15014
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- Article
Nanoscale Molecular Building Blocks for Layer‐by‐Layer Assembly.
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- Advanced Materials Interfaces, 2020, v. 7, n. 13, p. 1, doi. 10.1002/admi.202000522
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- Publication type:
- Article
Dynamic Antifouling of Catalytic Pores Armed with Oxygenic Polyoxometalates.
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- Advanced Materials Interfaces, 2015, v. 2, n. 7, p. n/a, doi. 10.1002/admi.201500034
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- Article
Recent progress in discovery of novel AAK1 inhibitors: from pain therapy to potential anti-viral agents.
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- Journal of Enzyme Inhibition & Medicinal Chemistry, 2023, v. 38, n. 1, p. 1, doi. 10.1080/14756366.2023.2279906
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- Article
Correction.
- Published in:
- 2021
- Publication type:
- Correction Notice
Computer-aided molecular design of pyrazolotriazines targeting glycogen synthase kinase 3.
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- Journal of Enzyme Inhibition & Medicinal Chemistry, 2019, v. 34, n. 1, p. 87, doi. 10.1080/14756366.2018.1530223
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- Publication type:
- Article
Host-Guest Engineering of Layered Double Hydroxides towards Efficient Oxygen Evolution Reaction: Recent Advances and Perspectives.
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- Catalysts (2073-4344), 2018, v. 8, n. 5, p. 214, doi. 10.3390/catal8050214
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- Article
Actinoporins: From the Structure and Function to the Generation of Biotechnological and Therapeutic Tools.
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- Biomolecules (2218-273X), 2020, v. 10, n. 4, p. 539, doi. 10.3390/biom10040539
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- Article
Synthetic Biology: Rational Pathway Design for Regenerative Medicine.
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- 2016
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- Publication type:
- journal article
Molecular modeling and rational design of disulfide‐stapled self‐inhibitory peptides to target IL‐17A/IL‐17RA interaction.
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- Journal of Molecular Recognition, 2023, v. 36, n. 8, p. 1, doi. 10.1002/jmr.3045
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- Publication type:
- Article
Molecular design and rational optimization of synergistic effect between the two wings of a roughly orthogonal cation‐π‐π stacking system at nasopharyngeal carcinoma YAP1‐TEAD4 parallel Helix‐Helix interaction interface.
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- Journal of Molecular Recognition, 2022, v. 35, n. 12, p. 1, doi. 10.1002/jmr.2986
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- Publication type:
- Article
A Novel Methodology for Molecular Design via Data Driven Techniques.
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- Journal of Physical Science, 2017, v. 28, p. 1, doi. 10.21315/jps2017.28.s1.1
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- Publication type:
- Article
PyMine: a PyMOL plugin to integrate and visualize data for drug discovery.
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- BMC Research Notes, 2015, v. 8, n. 1, p. 1, doi. 10.1186/s13104-015-1483-3
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- Publication type:
- Article
Inhibition of complement activation, myeloperoxidase, NET formation and oxidant activity by PIC1 peptide variants.
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- PLoS ONE, 2019, v. 14, n. 12, p. N.PAG, doi. 10.1371/journal.pone.0226875
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- Publication type:
- Article
Reducing aquatic hazards of industrial chemicals: Probabilistic assessment of sustainable molecular design guidelines.
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- Environmental Toxicology & Chemistry, 2014, v. 33, n. 8, p. 1894, doi. 10.1002/etc.2614
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- Publication type:
- Article
Manipulating the permeation of charged compounds through the MscL nanovalve.
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- FASEB Journal, 2011, v. 25, n. 1, p. 428, doi. 10.1096/fj.10-170076
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- Publication type:
- Article
The additive effects of GS3 and qGL3 on rice grain length regulation revealed by genetic and transcriptome comparisons.
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- BMC Plant Biology, 2015, v. 15, n. 1, p. 1, doi. 10.1186/s12870-015-0515-4
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- Publication type:
- Article
Nonfullerene Acceptors Bearing Spiro‐Substituted Bithiophene Units in Organic Solar Cells: Tuning the Frontier Molecular Orbital Distribution to Reduce Exciton Binding Energy.
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- Angewandte Chemie, 2024, v. 136, n. 47, p. 1, doi. 10.1002/ange.202412691
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- Publication type:
- Article
Rational Molecular Design of a Fluorescent Probe for Selectively Sensing Human Cytochrome P450 2D6.
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- Angewandte Chemie, 2024, v. 136, n. 41, p. 1, doi. 10.1002/ange.202409217
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- Publication type:
- Article
Integrating Multipolar Structures and Carboxyl Groups in sp<sup>2</sup>‐Carbon Conjugated Covalent Organic Frameworks for Overall Photocatalytic Hydrogen Peroxide Production.
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- Angewandte Chemie, 2024, v. 136, n. 41, p. 1, doi. 10.1002/ange.202408802
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- Publication type:
- Article
Glossary of terms used in computational drug design, part II (IUPAC Recommendations 2015).
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- Pure & Applied Chemistry, 2016, v. 88, n. 3, p. 239, doi. 10.1515/pac-2012-1204
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- Publication type:
- Article
Journal club.
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- Nature, 2010, v. 465, n. 7296, p. 271, doi. 10.1038/465271e
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- Article
Synthesis at the molecular frontier.
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- Nature, 2009, v. 460, n. 7252, p. 197, doi. 10.1038/460197a
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- Publication type:
- Article