Publication

Computational Quantum Chemical Studies on Radicals

Publications associées (146)

À propos
Confidentialité
Mentions légales

Graph Chatbot

Chattez avec Graph Search

Posez n’importe quelle question sur les cours, conférences, exercices, recherches, actualités, etc. de l’EPFL ou essayez les exemples de questions ci-dessous.

AVERTISSEMENT : Le chatbot Graph n'est pas programmé pour fournir des réponses explicites ou catégoriques à vos questions. Il transforme plutôt vos questions en demandes API qui sont distribuées aux différents services informatiques officiellement administrés par l'EPFL. Son but est uniquement de collecter et de recommander des références pertinentes à des contenus que vous pouvez explorer pour vous aider à répondre à vos questions.

Connectez-vous pour utiliser Chat avec Graph Search

Computational Quantum Chemical Studies on Radicals

Graph Chatbot

Chattez avec Graph Search

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

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

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

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