Works about COMPUTATIONAL chemistry
Results: 1595
A Generally Applicable Method for Disentangling the Effect of Individual Noncovalent Interactions on the Binding Energy.
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- Angewandte Chemie, 2025, v. 137, n. 12, p. 1, doi. 10.1002/ange.202421922
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- Article
Lucas Foppa.
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- Angewandte Chemie, 2025, v. 137, n. 5, p. 1, doi. 10.1002/ange.202424015
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- Article
Probing the Hidden Photoisomerization of a Symmetric Phosphaalkene Switch.
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- Angewandte Chemie, 2025, v. 137, n. 5, p. 1, doi. 10.1002/ange.202419943
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Fuel‐Driven π‐Conjugated Superstructures to Form Transient Conductive Hydrogels.
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- Angewandte Chemie, 2025, v. 137, n. 5, p. 1, doi. 10.1002/ange.202417109
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Planar Tetracoordinate Silicon in Si<sub>3</sub>Cu<sub>3</sub><sup>−</sup> Cluster.
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- Angewandte Chemie, 2025, v. 137, n. 3, p. 1, doi. 10.1002/ange.202415789
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A robust crystal structure prediction method to support small molecule drug development with large scale validation and blind study.
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- Nature Communications, 2025, v. 16, n. 1, p. 1, doi. 10.1038/s41467-025-57479-1
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Reverse saturable absorption behaviour of pyridin-4-aminium butanedioate single crystal for optical limitting applications.
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- Optical & Quantum Electronics, 2025, v. 57, n. 2, p. 1, doi. 10.1007/s11082-025-08036-z
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MGNN: Moment Graph Neural Network for Universal Molecular Potentials.
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- NPJ Computational Materials, 2025, v. 11, n. 1, p. 1, doi. 10.1038/s41524-025-01541-5
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Crystal growth, structural, computational, experimental analysis, and N–H...O hydrogen bonding interaction of 2,6-diaminopyridinium hydrogen malonate: a potential non-linear optical material.
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- Journal of Materials Science: Materials in Electronics, 2025, v. 36, n. 7, p. 1, doi. 10.1007/s10854-025-14469-9
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Structural and chemical reactivity insights of a benzimidazolidinone-based N-heterocycle: a multiapproach quantum-chemical study.
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- Chemistry of Heterocyclic Compounds, 2024, v. 60, n. 11/12, p. 611, doi. 10.1007/s10593-025-03384-w
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Quantum evaluation of novel epoxides: molecular docking, dynamics simulation, pharmacokinetics, stereoselectivity, and mechanistic insights into cis-himachalone and cis-himachalol epoxidation.
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- Chemistry of Heterocyclic Compounds, 2024, v. 60, n. 11/12, p. 575, doi. 10.1007/s10593-025-03380-0
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Smart distributed data factory volunteer computing platform for active learning-driven molecular data acquisition.
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- Scientific Reports, 2025, v. 15, n. 1, p. 1, doi. 10.1038/s41598-025-90981-6
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Strengthened Effect of Surface-Active Ionic Liquids on Curcumin Solubility and Extraction Performance of Curcuminoids.
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- Separations (2297-8739), 2025, v. 12, n. 2, p. 29, doi. 10.3390/separations12020029
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Large Language Models, Computational Chemistry, and Digital Reticular Chemistry: A Perspective and Proposed Workflow.
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- Molecular Frontiers Journal, 2024, v. 8, n. 1/2, p. 3, doi. 10.1142/S2529732524500019
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Efficient equivariant model for machine learning interatomic potentials.
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- NPJ Computational Materials, 2025, v. 11, n. 1, p. 1, doi. 10.1038/s41524-025-01535-3
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A Semi-Micro Extraction Spectrophotometric Determination of Iron Using 4-Nitrocatechol and Xylometazoline Hydrochloride.
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- Molecules, 2025, v. 30, n. 4, p. 899, doi. 10.3390/molecules30040899
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Modified Entire Forgotten Topological Index of Graphs: A Theoretical and Applied Perspective.
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- Symmetry (20738994), 2025, v. 17, n. 2, p. 236, doi. 10.3390/sym17020236
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Microextraction of steroidal hormones from urine samples using natural deep eutectic solvents: insights into chemical interactions using molecular dynamics simulations: Microextraction of steroidal hormones from urine samples using natural deep eutectic solvents: insights into chemical interactions using molecular dynamics simulations: D. C. de Andrade et al
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- Analytical & Bioanalytical Chemistry, 2025, v. 417, n. 7, p. 1305, doi. 10.1007/s00216-024-05560-x
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Photoinitiation Mechanism and Ability of Thioxanthone‐Based Versatile Visible Photoinitiators.
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- Macromolecular Chemistry & Physics, 2022, v. 223, n. 23, p. 1, doi. 10.1002/macp.202200242
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Migration of para‐Nitrophenyl Groups in Methyl Pyranosides: Configuration and Conformation Determine the Kinetics.
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- Chemistry - A European Journal, 2024, v. 30, n. 66, p. 1, doi. 10.1002/chem.202403117
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Machine Learning Interatomic Potentials for Heterogeneous Catalysis.
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- Chemistry - A European Journal, 2024, v. 30, n. 60, p. 1, doi. 10.1002/chem.202401148
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Unraveling the Source of Self‐Induced Diastereomeric Anisochronism in Chiral Dipeptides.
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- Chemistry - A European Journal, 2024, v. 30, n. 59, p. 1, doi. 10.1002/chem.202402637
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Prediction of Covalent Metal‐Metal Bonding in Cp−M−M'‐Nacnac Complexes of Group 2 and 12 Metals (Be, Mg, Ca, Zn, Cd, Hg).
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- Chemistry - A European Journal, 2024, v. 30, n. 50, p. 1, doi. 10.1002/chem.202402118
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The Excited State Dynamics of a Mutagenic Guanosine Etheno Adduct Investigated by Femtosecond Fluorescence Spectroscopy and Quantum Mechanical Calculations.
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- Chemistry - A European Journal, 2024, v. 30, n. 49, p. 1, doi. 10.1002/chem.202401835
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Can Aromaticity Be Evaluated Using Atomic Partitions Based on the Hilbert‐Space?
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- Chemistry - A European Journal, 2024, v. 30, n. 44, p. 1, doi. 10.1002/chem.202401282
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Antiaromaticity of Cycloheptatrienyl Anions: Structure, Acidity, and Magnetic Properties.
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- Chemistry - A European Journal, 2024, v. 30, n. 41, p. 1, doi. 10.1002/chem.202401041
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In Dublin's Fair City...
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- Chemistry - A European Journal, 2024, v. 30, n. 40, p. 1, doi. 10.1002/chem.202402249
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A Voyage into Chemical Bonds and Aromaticity.
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- Chemistry - A European Journal, 2024, v. 30, n. 31, p. 1, doi. 10.1002/chem.202401206
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Scaffold‐Oriented Asymmetric Catalysis: Conformational Modulation of Transition State Multivalency during a Catalyst‐Controlled Assembly of a Pharmaceutically Relevant Atropisomer.
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- Chemistry - A European Journal, 2024, v. 30, n. 30, p. 1, doi. 10.1002/chem.202401109
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NBN‐ and BNB‐Phenalenyls: the Yin and Yang of Heteroatom‐doped π Systems.
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- Chemistry - A European Journal, 2024, v. 30, n. 27, p. 1, doi. 10.1002/chem.202400320
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Cover Feature: Easy to Use DFT Approach for Computational pKa Determination of Carboxylic Acids (Chem. Eur. J. 1/2024).
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- Chemistry - A European Journal, 2024, v. 30, n. 1, p. 1, doi. 10.1002/chem.202303915
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Combining Molecular Quantum Mechanical Modeling and Machine Learning for Accelerated Reaction Screening and Discovery.
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- Chemistry - A European Journal, 2023, v. 29, n. 60, p. 1, doi. 10.1002/chem.202301957
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Reconsidering the Structures of C<sub>2</sub>Al<sub>4</sub><sup>−</sup> and C<sub>2</sub>Al<sub>5</sub><sup>−</sup>.
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- Chemistry - A European Journal, 2023, v. 29, n. 57, p. 1, doi. 10.1002/chem.202301338
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Front Cover: Supramolecular Chirogenesis in a Sterically Hindered Porphyrin: A Critical Theoretical Analysis (Chem. Eur. J. 49/2023).
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- Chemistry - A European Journal, 2023, v. 29, n. 49, p. 1, doi. 10.1002/chem.202302274
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Mechanism of Acyl Group Migration in Carbohydrates.
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- Chemistry - A European Journal, 2023, v. 29, n. 43, p. 1, doi. 10.1002/chem.202301489
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The Role of Anionic Ligands on Photoreactivity in Mo(VI) Dioxo Complexes of the Form MoO<sub>2</sub>X<sub>2</sub>(NN).
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- Chemistry - A European Journal, 2023, v. 29, n. 29, p. 1, doi. 10.1002/chem.202300486
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Mechanism and Origins of Site‐Selectivity of Template‐Directed C−H Insertion of Quinolines.
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- Chemistry - A European Journal, 2023, v. 29, n. 27, p. 1, doi. 10.1002/chem.202300124
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Front Cover: Simultaneous Hydrogen Bonds with Different Binding Modes: The Acceptor "Rules" but the Donor "Chooses" (Chem. Eur. J. 21/2023).
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- Chemistry - A European Journal, 2023, v. 29, n. 21, p. 1, doi. 10.1002/chem.202300716
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Simultaneous Hydrogen Bonds with Different Binding Modes: The Acceptor "Rules" but the Donor "Chooses".
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- Chemistry - A European Journal, 2023, v. 29, n. 21, p. 1, doi. 10.1002/chem.202203577
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Front Cover: Selectivity in Cationic Cyclizations Involving Alkynes: A Computational Study on the Biomimetic Synthesis of Steroids (Chem. Eur. J. 19/2023).
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- Chemistry - A European Journal, 2023, v. 29, n. 19, p. 1, doi. 10.1002/chem.202300665
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Selectivity in Cationic Cyclizations Involving Alkynes: A Computational Study on the Biomimetic Synthesis of Steroids.
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- Chemistry - A European Journal, 2023, v. 29, n. 19, p. 1, doi. 10.1002/chem.202204028
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Cover Feature: Resolving the Chemical Formula of Nesquehonite via NMR Crystallography, DFT Computation, and Complementary Neutron Diffraction (Chem. Eur. J. 5/2023).
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- Chemistry - A European Journal, 2023, v. 29, n. 5, p. 1, doi. 10.1002/chem.202300007
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Cover Feature: Brønsted Acid versus Phase‐Transfer Catalysis in the Enantioselective Transannular Aminohalogenation of Enesultams (Chem. Eur. J. 62/2022).
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- Chemistry - A European Journal, 2022, v. 28, n. 62, p. 1, doi. 10.1002/chem.202203257
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Brønsted Acid versus Phase‐Transfer Catalysis in the Enantioselective Transannular Aminohalogenation of Enesultams.
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- Chemistry - A European Journal, 2022, v. 28, n. 62, p. 1, doi. 10.1002/chem.202202267
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Quantum Bio‐Inorganic Chemistry (QBIC) Society Special Collection.
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- Chemistry - A European Journal, 2022, v. 28, n. 49, p. 1, doi. 10.1002/chem.202202185
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Do Antarafacial Cycloadditions Occur? Cycloaddition of Heptafulvalene with Tetracyanoethylene.
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- Chemistry - A European Journal, 2022, v. 28, n. 49, p. 1, doi. 10.1002/chem.202201418
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The Mechanism of Biochemical NO‐Sensing: Insights from Computational Chemistry.
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- Chemistry - A European Journal, 2022, v. 28, n. 49, p. 1, doi. 10.1002/chem.202200930
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Homolytic X‐H Bond Cleavage at a Gold(III) Hydroxide: Insights into One‐Electron Events at Gold.
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- Chemistry - A European Journal, 2022, v. 28, n. 40, p. 1, doi. 10.1002/chem.202200599
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Cover Feature: Azobenzene‐Substituted Triptycenes: Understanding the Exciton Coupling of Molecular Switches in Close Proximity (Chem. Eur. J. 38/2022).
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- Chemistry - A European Journal, 2022, v. 28, n. 38, p. 1, doi. 10.1002/chem.202201762
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Excited‐State Distortions Promote the Photochemical 4π‐Electrocyclizations of Fluorobenzenes via Machine Learning Accelerated Photodynamics Simulations.
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- Chemistry - A European Journal, 2022, v. 28, n. 38, p. 1, doi. 10.1002/chem.202200651
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