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Review of computer simulations of isotope effects on biochemical reactions: From the Bigeleisen equation to Feynman's path integral.
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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…
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Simulating electronic-structure properties of atomic clusters by Ab-initio calculations, and inter-nuclear quantum-statistical effects of molecules from an integration-free path-integral method /Xu…
TLDR
It is suggested that the manuscript should be rewritten in a chapters-by- chapters format to facilitate more detailed discussion of the author’s motivations and methods.
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…
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