Works about COMPUTATIONAL chemistry
Results: 1588
Reverse saturable absorption behaviour of pyridin-4-aminium butanedioate single crystal for optical limitting applications.
- Published in:
- Optical & Quantum Electronics, 2025, v. 57, n. 2, p. 1, doi. 10.1007/s11082-025-08036-z
- By:
- Publication type:
- Article
MGNN: Moment Graph Neural Network for Universal Molecular Potentials.
- Published in:
- NPJ Computational Materials, 2025, v. 11, n. 1, p. 1, doi. 10.1038/s41524-025-01541-5
- By:
- Publication type:
- Article
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.
- Published in:
- Journal of Materials Science: Materials in Electronics, 2025, v. 36, n. 7, p. 1, doi. 10.1007/s10854-025-14469-9
- By:
- Publication type:
- Article
Structural and chemical reactivity insights of a benzimidazolidinone-based N-heterocycle: a multiapproach quantum-chemical study.
- Published in:
- Chemistry of Heterocyclic Compounds, 2024, v. 60, n. 11/12, p. 611, doi. 10.1007/s10593-025-03384-w
- By:
- Publication type:
- Article
Quantum evaluation of novel epoxides: molecular docking, dynamics simulation, pharmacokinetics, stereoselectivity, and mechanistic insights into cis-himachalone and cis-himachalol epoxidation.
- Published in:
- Chemistry of Heterocyclic Compounds, 2024, v. 60, n. 11/12, p. 575, doi. 10.1007/s10593-025-03380-0
- By:
- Publication type:
- Article
Smart distributed data factory volunteer computing platform for active learning-driven molecular data acquisition.
- Published in:
- Scientific Reports, 2025, v. 15, n. 1, p. 1, doi. 10.1038/s41598-025-90981-6
- By:
- Publication type:
- Article
Strengthened Effect of Surface-Active Ionic Liquids on Curcumin Solubility and Extraction Performance of Curcuminoids.
- Published in:
- Separations (2297-8739), 2025, v. 12, n. 2, p. 29, doi. 10.3390/separations12020029
- By:
- Publication type:
- Article
Large Language Models, Computational Chemistry, and Digital Reticular Chemistry: A Perspective and Proposed Workflow.
- Published in:
- Molecular Frontiers Journal, 2024, v. 8, n. 1/2, p. 3, doi. 10.1142/S2529732524500019
- By:
- Publication type:
- Article
Efficient equivariant model for machine learning interatomic potentials.
- Published in:
- NPJ Computational Materials, 2025, v. 11, n. 1, p. 1, doi. 10.1038/s41524-025-01535-3
- By:
- Publication type:
- Article
A Semi-Micro Extraction Spectrophotometric Determination of Iron Using 4-Nitrocatechol and Xylometazoline Hydrochloride.
- Published in:
- Molecules, 2025, v. 30, n. 4, p. 899, doi. 10.3390/molecules30040899
- By:
- Publication type:
- Article
Modified Entire Forgotten Topological Index of Graphs: A Theoretical and Applied Perspective.
- Published in:
- Symmetry (20738994), 2025, v. 17, n. 2, p. 236, doi. 10.3390/sym17020236
- By:
- Publication type:
- Article
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
- Published in:
- Analytical & Bioanalytical Chemistry, 2025, v. 417, n. 7, p. 1305, doi. 10.1007/s00216-024-05560-x
- By:
- Publication type:
- Article
Photoinitiation Mechanism and Ability of Thioxanthone‐Based Versatile Visible Photoinitiators.
- Published in:
- Macromolecular Chemistry & Physics, 2022, v. 223, n. 23, p. 1, doi. 10.1002/macp.202200242
- By:
- Publication type:
- Article
Migration of para‐Nitrophenyl Groups in Methyl Pyranosides: Configuration and Conformation Determine the Kinetics.
- Published in:
- Chemistry - A European Journal, 2024, v. 30, n. 66, p. 1, doi. 10.1002/chem.202403117
- By:
- Publication type:
- Article
Machine Learning Interatomic Potentials for Heterogeneous Catalysis.
- Published in:
- Chemistry - A European Journal, 2024, v. 30, n. 60, p. 1, doi. 10.1002/chem.202401148
- By:
- Publication type:
- Article
Unraveling the Source of Self‐Induced Diastereomeric Anisochronism in Chiral Dipeptides.
- Published in:
- Chemistry - A European Journal, 2024, v. 30, n. 59, p. 1, doi. 10.1002/chem.202402637
- By:
- Publication type:
- Article
Prediction of Covalent Metal‐Metal Bonding in Cp−M−M'‐Nacnac Complexes of Group 2 and 12 Metals (Be, Mg, Ca, Zn, Cd, Hg).
- Published in:
- Chemistry - A European Journal, 2024, v. 30, n. 50, p. 1, doi. 10.1002/chem.202402118
- By:
- Publication type:
- Article
The Excited State Dynamics of a Mutagenic Guanosine Etheno Adduct Investigated by Femtosecond Fluorescence Spectroscopy and Quantum Mechanical Calculations.
- Published in:
- Chemistry - A European Journal, 2024, v. 30, n. 49, p. 1, doi. 10.1002/chem.202401835
- By:
- Publication type:
- Article
Can Aromaticity Be Evaluated Using Atomic Partitions Based on the Hilbert‐Space?
- Published in:
- Chemistry - A European Journal, 2024, v. 30, n. 44, p. 1, doi. 10.1002/chem.202401282
- By:
- Publication type:
- Article
Antiaromaticity of Cycloheptatrienyl Anions: Structure, Acidity, and Magnetic Properties.
- Published in:
- Chemistry - A European Journal, 2024, v. 30, n. 41, p. 1, doi. 10.1002/chem.202401041
- By:
- Publication type:
- Article
In Dublin's Fair City...
- Published in:
- Chemistry - A European Journal, 2024, v. 30, n. 40, p. 1, doi. 10.1002/chem.202402249
- By:
- Publication type:
- Article
A Voyage into Chemical Bonds and Aromaticity.
- Published in:
- Chemistry - A European Journal, 2024, v. 30, n. 31, p. 1, doi. 10.1002/chem.202401206
- By:
- Publication type:
- Article
Scaffold‐Oriented Asymmetric Catalysis: Conformational Modulation of Transition State Multivalency during a Catalyst‐Controlled Assembly of a Pharmaceutically Relevant Atropisomer.
- Published in:
- Chemistry - A European Journal, 2024, v. 30, n. 30, p. 1, doi. 10.1002/chem.202401109
- By:
- Publication type:
- Article
NBN‐ and BNB‐Phenalenyls: the Yin and Yang of Heteroatom‐doped π Systems.
- Published in:
- Chemistry - A European Journal, 2024, v. 30, n. 27, p. 1, doi. 10.1002/chem.202400320
- By:
- Publication type:
- Article
Cover Feature: Easy to Use DFT Approach for Computational pKa Determination of Carboxylic Acids (Chem. Eur. J. 1/2024).
- Published in:
- Chemistry - A European Journal, 2024, v. 30, n. 1, p. 1, doi. 10.1002/chem.202303915
- By:
- Publication type:
- Article
Combining Molecular Quantum Mechanical Modeling and Machine Learning for Accelerated Reaction Screening and Discovery.
- Published in:
- Chemistry - A European Journal, 2023, v. 29, n. 60, p. 1, doi. 10.1002/chem.202301957
- By:
- Publication type:
- Article
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>.
- Published in:
- Chemistry - A European Journal, 2023, v. 29, n. 57, p. 1, doi. 10.1002/chem.202301338
- By:
- Publication type:
- Article
Front Cover: Supramolecular Chirogenesis in a Sterically Hindered Porphyrin: A Critical Theoretical Analysis (Chem. Eur. J. 49/2023).
- Published in:
- Chemistry - A European Journal, 2023, v. 29, n. 49, p. 1, doi. 10.1002/chem.202302274
- By:
- Publication type:
- Article
Mechanism of Acyl Group Migration in Carbohydrates.
- Published in:
- Chemistry - A European Journal, 2023, v. 29, n. 43, p. 1, doi. 10.1002/chem.202301489
- By:
- Publication type:
- Article
The Role of Anionic Ligands on Photoreactivity in Mo(VI) Dioxo Complexes of the Form MoO<sub>2</sub>X<sub>2</sub>(NN).
- Published in:
- Chemistry - A European Journal, 2023, v. 29, n. 29, p. 1, doi. 10.1002/chem.202300486
- By:
- Publication type:
- Article
Mechanism and Origins of Site‐Selectivity of Template‐Directed C−H Insertion of Quinolines.
- Published in:
- Chemistry - A European Journal, 2023, v. 29, n. 27, p. 1, doi. 10.1002/chem.202300124
- By:
- Publication type:
- Article
Front Cover: Simultaneous Hydrogen Bonds with Different Binding Modes: The Acceptor "Rules" but the Donor "Chooses" (Chem. Eur. J. 21/2023).
- Published in:
- Chemistry - A European Journal, 2023, v. 29, n. 21, p. 1, doi. 10.1002/chem.202300716
- By:
- Publication type:
- Article
Simultaneous Hydrogen Bonds with Different Binding Modes: The Acceptor "Rules" but the Donor "Chooses".
- Published in:
- Chemistry - A European Journal, 2023, v. 29, n. 21, p. 1, doi. 10.1002/chem.202203577
- By:
- Publication type:
- Article
Front Cover: Selectivity in Cationic Cyclizations Involving Alkynes: A Computational Study on the Biomimetic Synthesis of Steroids (Chem. Eur. J. 19/2023).
- Published in:
- Chemistry - A European Journal, 2023, v. 29, n. 19, p. 1, doi. 10.1002/chem.202300665
- By:
- Publication type:
- Article
Selectivity in Cationic Cyclizations Involving Alkynes: A Computational Study on the Biomimetic Synthesis of Steroids.
- Published in:
- Chemistry - A European Journal, 2023, v. 29, n. 19, p. 1, doi. 10.1002/chem.202204028
- By:
- Publication type:
- Article
Cover Feature: Resolving the Chemical Formula of Nesquehonite via NMR Crystallography, DFT Computation, and Complementary Neutron Diffraction (Chem. Eur. J. 5/2023).
- Published in:
- Chemistry - A European Journal, 2023, v. 29, n. 5, p. 1, doi. 10.1002/chem.202300007
- By:
- Publication type:
- Article
Cover Feature: Brønsted Acid versus Phase‐Transfer Catalysis in the Enantioselective Transannular Aminohalogenation of Enesultams (Chem. Eur. J. 62/2022).
- Published in:
- Chemistry - A European Journal, 2022, v. 28, n. 62, p. 1, doi. 10.1002/chem.202203257
- By:
- Publication type:
- Article
Brønsted Acid versus Phase‐Transfer Catalysis in the Enantioselective Transannular Aminohalogenation of Enesultams.
- Published in:
- Chemistry - A European Journal, 2022, v. 28, n. 62, p. 1, doi. 10.1002/chem.202202267
- By:
- Publication type:
- Article
Quantum Bio‐Inorganic Chemistry (QBIC) Society Special Collection.
- Published in:
- Chemistry - A European Journal, 2022, v. 28, n. 49, p. 1, doi. 10.1002/chem.202202185
- By:
- Publication type:
- Article
Do Antarafacial Cycloadditions Occur? Cycloaddition of Heptafulvalene with Tetracyanoethylene.
- Published in:
- Chemistry - A European Journal, 2022, v. 28, n. 49, p. 1, doi. 10.1002/chem.202201418
- By:
- Publication type:
- Article
The Mechanism of Biochemical NO‐Sensing: Insights from Computational Chemistry.
- Published in:
- Chemistry - A European Journal, 2022, v. 28, n. 49, p. 1, doi. 10.1002/chem.202200930
- By:
- Publication type:
- Article
Homolytic X‐H Bond Cleavage at a Gold(III) Hydroxide: Insights into One‐Electron Events at Gold.
- Published in:
- Chemistry - A European Journal, 2022, v. 28, n. 40, p. 1, doi. 10.1002/chem.202200599
- By:
- Publication type:
- Article
Cover Feature: Azobenzene‐Substituted Triptycenes: Understanding the Exciton Coupling of Molecular Switches in Close Proximity (Chem. Eur. J. 38/2022).
- Published in:
- Chemistry - A European Journal, 2022, v. 28, n. 38, p. 1, doi. 10.1002/chem.202201762
- By:
- Publication type:
- Article
Excited‐State Distortions Promote the Photochemical 4π‐Electrocyclizations of Fluorobenzenes via Machine Learning Accelerated Photodynamics Simulations.
- Published in:
- Chemistry - A European Journal, 2022, v. 28, n. 38, p. 1, doi. 10.1002/chem.202200651
- By:
- Publication type:
- Article
Acyl Group Migration in Pyranosides as Studied by Experimental and Computational Methods.
- Published in:
- Chemistry - A European Journal, 2022, v. 28, n. 34, p. 1, doi. 10.1002/chem.202200499
- By:
- Publication type:
- Article
High‐Pressure Reaction Profiles and Activation Volumes of 1,3‐Cyclohexadiene Dimerizations Computed by the Extreme Pressure‐Polarizable Continuum Model (XP‐PCM).
- Published in:
- Chemistry - A European Journal, 2022, v. 28, n. 29, p. 1, doi. 10.1002/chem.202200246
- By:
- Publication type:
- Article
Factors Governing the Catalytic Insertion of CO<sub>2</sub> into Arenes – A DFT Case Study for Pd and Pt Phosphane Sulfonamido Complexes.
- Published in:
- Chemistry - A European Journal, 2022, v. 28, n. 23, p. 1, doi. 10.1002/chem.202104375
- By:
- Publication type:
- Article
Front Cover: Probing the Potential of Hitherto Unexplored Base‐Stabilized Borylenes in Dinitrogen Binding (Chem. Eur. J. 21/2022).
- Published in:
- Chemistry - A European Journal, 2022, v. 28, n. 21, p. 1, doi. 10.1002/chem.202200832
- By:
- Publication type:
- Article
Probing the Potential of Hitherto Unexplored Base‐Stabilized Borylenes in Dinitrogen Binding.
- Published in:
- Chemistry - A European Journal, 2022, v. 28, n. 21, p. 1, doi. 10.1002/chem.202104123
- By:
- Publication type:
- Article
Corrigendum: Chemoselectivity of Tertiary Azides in Strain‐Promoted Alkyne–Azide Cycloadditions.
- Published in:
- Chemistry - A European Journal, 2022, v. 28, n. 19, p. 1, doi. 10.1002/chem.202200414
- By:
- Publication type:
- Article