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Computational Quantum Chemical Studies on Radicals

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Computational Quantum Chemical Studies on Radicals

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

Encoding quantum-chemical knowledge into machine-learning models of complex molecular properties

Advancing Computational Chemistry with Stochastic and Artificial Intelligence Approaches

Salt Bridge Structure of Microhydrated Arginine Kinetically Trapped in the Gas Phase by Evaporative Cooling

A recipe for cracking the quantum scaling limit with machine learned electron densities

Plane Waves Versus Correlation-Consistent Basis Sets: A Comparison of MP2 Non-Covalent Interaction Energies in the Complete Basis Set Limit

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

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

Modeling non-covalent interactions in condensed phase

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

Advancing Computational Chemistry with Stochastic and Artificial Intelligence Approaches

Salt Bridge Structure of Microhydrated Arginine Kinetically Trapped in the Gas Phase by Evaporative Cooling

Modeling non-covalent interactions in condensed phase

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

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

A recipe for cracking the quantum scaling limit with machine learned electron densities

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

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

Encoding quantum-chemical knowledge into machine-learning models of complex molecular properties

Plane Waves Versus Correlation-Consistent Basis Sets: A Comparison of MP2 Non-Covalent Interaction Energies in the Complete Basis Set Limit