Share This Author
Review of computer simulations of isotope effects on biochemical reactions: From the Bigeleisen equation to Feynman's path integral.
Ab initio path‐integral calculations of kinetic and equilibrium isotope effects on base‐catalyzed RNA transphosphorylation models
Results from eight levels of electronic‐structure calculations for constructing the potential energy surfaces in kinetic and equilibrium isotope effects (KIE and EIE) computations are reported, including a “gold‐standard” coupled‐cluster level of theory [CCSD(T)].
Practical approach for beryllium atomic clusters: TD-DFT potential energy surfaces from equilibrium to dissociation for excited states of 2s → 2p
To shed light on the spectroscopic energy-smearing mechanism of the recently developed technique for multi-element analysis (e.g., forensic tests on artworks), which is called plume laser-induced…
Pitfall in Free‐Energy Simulations on Simplest Systems
Free-energy simulation (FES) is widely used in science and engineering. Unconstrained FES (UFES, e. g., umbrella sampling with histogram binning) and constrained FES (CFES, e. g., blue-moon sampling…
Theoretical Simulations of Heavy-Atom Kinetic Isotope Effects in Aliphatic Claisen Rearrangement.
Comparison between experimental and theoretical results reveals a more clear reaction mechanism of aliphatic Claisen rearrangement, which goes beyond the traditional method for computing KIE values by employing the Bigeleisen equation.