Christian Leitold

activity

20162021

most citedSolvent reaction coordinate for an S

_{N}

2 reaction

16 citations · 25 across the 3 of their papers we have counts for

collaborators

Showing physics.chem-phShow all

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physics.chem-ph2021

Autonomous artificial intelligence discovers mechanisms of molecular self-organization in virtual experiments

Hendrik Jung, Roberto Covino, A Arjun +2

Molecular self-organization driven by concerted many-body interactions produces the ordered structures that define both inanimate and living matter. Understanding the physical mech…

physics.chem-ph2020★ 16 cited

Solvent reaction coordinate for an S $_{N}$ 2 reaction

Christian Leitold, Christopher J. Mundy, Marcel D. Baer +2

We study the prototypical SN2 reaction Cl $^{-}$ + CH $_{3}$ Cl $\to$ CH $_{3}$ Cl + Cl $^{-}$ in water using quantum mechanics / molecular mechanics (QM/MM) computer simulations with transition…

Autonomous artificial intelligence discovers mechanisms of molecular self-organization in virtual experiments

Solvent reaction coordinate for an SN​2 reaction

Solvent reaction coordinate for an S $_{N}$ 2 reaction