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Characterization of the Dizinc Analogue of the Synthetic Diiron Protein DF1 Using ab Initio and Hybrid Quantum/Classical Molecular Dynamics Simulations

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Characterization of the Dizinc Analogue of the Synthetic Diiron Protein DF1 Using ab Initio and Hybrid Quantum/Classical Molecular Dynamics Simulations

Graph Chatbot

Chattez avec Graph Search

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Structural, Dynamical, and Electronic Properties of Liquid Water: A Hybrid Functional Study

Structure and dynamics of liquid water from ab initio simulations: adding Minnesota density functionals to Jacob's ladder

Double-bond delocalization in non-alternant hydrocarbons induces inverted singlet-triplet gaps

On-Surface Assembly and Reactions of Organic Molecules in Ultra-High Vacuum

The static and dynamic structural heterogeneities of B-DNA: extending Calladine-Dickerson rules

Advancing Computational Chemistry with Stochastic and Artificial Intelligence Approaches

A Decapeptide Hydrated by Two Waters: Conformers Determined by Theory and Validated by Cold Ion Spectroscopy

Double-bond delocalization in non-alternant hydrocarbons induces inverted singlet-triplet gaps

Development of Accurate and Efficient Electronic Structure Approaches for the Description of Organic Systems

Assessing the persistence of chalcogen bonds in solution with neural network potentials