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Structure, Cohesion Energetics, and Hydrogen Bonding Cooperativity in Fumaric Acid and Alkyl Fumarates: Insights from Experiment and Theory
2个月前
已完结
Data-Efficient, Chemistry-Aware Machine Learning Predictions of Diels–Alder Reaction Outcomes
8个月前
已完结
A Comparison of Methods for Computing Relative Anhydrous–Hydrate Stability with Molecular Simulation
8个月前
已完结
Accelerated Organic Crystal Structure Prediction with Genetic Algorithms and Machine Learning
9个月前
已完结
pyCHARMM: Embedding CHARMM Functionality in a Python Framework
1年前
已完结
True and Illusory Benefits of Modeling: Comment on “Genome-Scale Metabolic Network Reconstruction and In Silico Analysis of Hexanoic Acid Producing Megasphaera elsdenii. Microorganisms 2020, 8, 539”
1年前
已完结
A self-adaptive and gradient-based cuckoo search algorithm for global optimization
2年前
已完结
Harnessing Deep Learning for Optimization of Lennard-Jones Parameters for the Polarizable Classical Drude Oscillator Force Field
2年前
已完结
Harnessing Deep Learning for Optimization of Lennard-Jones Parameters for the Polarizable Classical Drude Oscillator Force Field
2年前
已完结
Development and Evaluation of Geometry Optimization Algorithms in Conjunction with ANI Potentials
2年前
已完结
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