Works matching DE "COMPUTATIONAL chemistry"
Results: 1603
Plant wastes as alternative sources of sustainable and green corrosion inhibitors in different environments.
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- Corrosion Engineering, Science & Technology, 2023, v. 58, n. 5, p. 521, doi. 10.1080/1478422X.2023.2204260
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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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- 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).
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- Chemistry - A European Journal, 2024, v. 30, n. 50, p. 1, doi. 10.1002/chem.202402118
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- Article
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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- Article
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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- Article
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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- Article
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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- Article
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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- 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).
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- Chemistry - A European Journal, 2023, v. 29, n. 29, p. 1, doi. 10.1002/chem.202300486
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- Article
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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- Article
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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- Article
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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- Article
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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Computational Chemistry‐Guided Design of Selective Chemoresponsive Liquid Crystals Using Pyridine and Pyrimidine Functional Groups.
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- Advanced Functional Materials, 2018, v. 28, n. 13, p. 1, doi. 10.1002/adfm.201703581
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FitScore: a fast machine learning-based score for 3D virtual screening enrichment.
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- Journal of Computer-Aided Molecular Design, 2024, v. 38, n. 1, p. 1, doi. 10.1007/s10822-024-00570-4
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Epilogue to the Gerald Maggiora Festschrift: a tribute to an exemplary mentor, colleague, collaborator, and innovator.
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- Journal of Computer-Aided Molecular Design, 2022, v. 36, n. 9, p. 623, doi. 10.1007/s10822-022-00473-2
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Insight into the mechanism of molecular recognition between human Integrin-Linked Kinase and Cpd22 and its implication at atomic level.
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- Journal of Computer-Aided Molecular Design, 2022, v. 36, n. 8, p. 575, doi. 10.1007/s10822-022-00466-1
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Is the reductionist paradox an Achilles Heel of drug discovery?
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- Journal of Computer-Aided Molecular Design, 2022, v. 36, n. 5, p. 329, doi. 10.1007/s10822-022-00457-2
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Progress on open chemoinformatic tools for expanding and exploring the chemical space.
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- Journal of Computer-Aided Molecular Design, 2022, v. 36, n. 5, p. 341, doi. 10.1007/s10822-021-00399-1
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Using diverse potentials and scoring functions for the development of improved machine-learned models for protein–ligand affinity and docking pose prediction.
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- Journal of Computer-Aided Molecular Design, 2021, v. 35, n. 11, p. 1095, doi. 10.1007/s10822-021-00423-4
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Editorial special issue on "Quantum Mechanics in Industry".
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- 2021
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- Editorial
The critical role of QM/MM X-ray refinement and accurate tautomer/protomer determination in structure-based drug design.
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- Journal of Computer-Aided Molecular Design, 2021, v. 35, n. 4, p. 433, doi. 10.1007/s10822-020-00354-6
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In silico and in vitro anti-AChE activity investigations of constituents from Mytragyna speciosa for Alzheimer's disease treatment.
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- Journal of Computer-Aided Molecular Design, 2021, v. 35, n. 3, p. 325, doi. 10.1007/s10822-020-00372-4
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SAMPL7: Host–guest binding prediction by molecular dynamics and quantum mechanics.
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- Journal of Computer-Aided Molecular Design, 2021, v. 35, n. 1, p. 63, doi. 10.1007/s10822-020-00357-3
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Distinct binding of cetirizine enantiomers to human serum albumin and the human histamine receptor H<sub>1</sub>.
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- Journal of Computer-Aided Molecular Design, 2020, v. 34, n. 10, p. 1045, doi. 10.1007/s10822-020-00328-8
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Octanol–water partition coefficient measurements for the SAMPL6 blind prediction challenge.
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- Journal of Computer-Aided Molecular Design, 2020, v. 34, n. 4, p. 405, doi. 10.1007/s10822-019-00271-3
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How computational chemistry develops: a tribute to Peter Goodford.
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- 2019
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- Publication type:
- Editorial
Complex macrocycle exploration: parallel, heuristic, and constraint-based conformer generation using ForceGen.
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- Journal of Computer-Aided Molecular Design, 2019, v. 33, n. 6, p. 531, doi. 10.1007/s10822-019-00203-1
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SAMPL6 host-guest blind predictions using a non equilibrium alchemical approach.
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- Journal of Computer-Aided Molecular Design, 2018, v. 32, n. 10, p. 965, doi. 10.1007/s10822-018-0151-9
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Detailed potential of mean force studies on host-guest systems from the SAMPL6 challenge.
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- Journal of Computer-Aided Molecular Design, 2018, v. 32, n. 10, p. 1013, doi. 10.1007/s10822-018-0153-7
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Is scaffold hopping a reliable indicator for the ability of computational methods to identify structurally diverse active compounds?
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- Journal of Computer-Aided Molecular Design, 2017, v. 31, n. 7, p. 603, doi. 10.1007/s10822-017-0032-7
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Urgency and austerity as drivers of success.
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- Journal of Computer-Aided Molecular Design, 2017, v. 31, n. 3, p. 329, doi. 10.1007/s10822-017-0018-5
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CADD medicine: design is the potion that can cure my disease.
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- Journal of Computer-Aided Molecular Design, 2017, v. 31, n. 3, p. 249, doi. 10.1007/s10822-016-0004-3
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Computer-aided drug design at Boehringer Ingelheim.
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- Journal of Computer-Aided Molecular Design, 2017, v. 31, n. 3, p. 275, doi. 10.1007/s10822-016-9975-3
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Enabling drug discovery project decisions with integrated computational chemistry and informatics.
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- Journal of Computer-Aided Molecular Design, 2017, v. 31, n. 3, p. 287, doi. 10.1007/s10822-016-9988-y
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Tools, techniques, organisation and culture of the CADD group at Sygnature Discovery.
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- Journal of Computer-Aided Molecular Design, 2017, v. 31, n. 3, p. 305, doi. 10.1007/s10822-016-9989-x
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- Article