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Review of computer simulations of isotope effects on biochemical reactions: From the Bigeleisen equation to Feynman's path integral.
Enzymatic reactions are integral components in many biological functions and malfunctions. The iconic structure of each reaction path for elucidating the reaction mechanism in details is theExpand
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Electronic transport properties of carbon chains between Au and Ag electrodes: A first-principles study
Abstract We report first-principles calculations of the current-voltage characteristic and the conductance of carbon-based molecular wires with different length capped with sulfur ends between twoExpand
  • 21
The electronic transport properties in C60 molecular devices with different contact distances
Abstract By applying non-equilibrium Greenʼs functions in combination with the density-functional theory, we investigate the transport behavior of molecular devices composed by metal electrode–C60Expand
  • 11
Effect of contact interface configuration on electronic transport in (C20)2-based molecular junctions
Abstract Using first-principles calculations, we study the electronic transport properties in Au (C 20 ) 2 Au molecular junctions with different contact interface configurations: point contact andExpand
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The Method of Module Partition for Product Family Structure with Applications
A product family structure for mass customization is so complicated due to the diverse needs of customers. Module partition of product family structure is the principal problem for product familyExpand
  • 3
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 samplingExpand
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-inducedExpand