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Beyond predefined ligand libraries: a genetic algorithm approach for de novo discovery of catalysts for the Suzuki coupling reactions
Catalysis,
Theoretical and Computational Chemistry
Unveiling causal relationship between non-covalent interactions and evaluated Young’s modulus within oligolignols-cellulose complexes
Nanomaterials and Nanochemistry,
Theoretical and Computational Chemistry,
Physical Organic Chemistry,
Surfaces and Interfaces
Comparing effects of attractive interactions in crowded systems: nonspecific, hydrophobic, and hydrogen bond interactions
Theoretical and Computational Chemistry,
Biophysical Chemistry,
Physical Chemistry (other),
Thermodynamics and Statistical Mechanics
Genetic algorithm-based re-optimization of the Schrock catalyst for dinitrogen fixation
Catalysis,
Theoretical and Computational Chemistry
Comprehensive Study of Autoignition Characteristics of Propane
Theoretical and Computational Chemistry,
Physical Organic Chemistry,
Kinetics and Reactions
Toeholder: a software for automated design and in silico validation of toehold riboswitches
Biochemistry,
Bioinformatics,
Biophysics,
Molecular Biology,
Synthetic Biology
In-silico assay of a dosing vehicle based on chitosan-TiO2 and modified benzofuran-isatin molecules against Pseudomonas aeruginosa
Theoretical and Computational Chemistry
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