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Recent advances in quantum‐mechanical molecular dynamics simulations of proton transfer mechanism in various water‐based environments
Proton transfer in water‐based environments occurs because of hydrogen‐bond interaction.
There are many interesting physicochemical phenomena in this field, causing fast structural …
There are many interesting physicochemical phenomena in this field, causing fast structural …
Theoretical study of the localization of excess electrons at the surface of ice
A Hermann, P Schwerdtfeger… - Journal of Physics …, 2008 - iopscience.iop.org
The localization of excess electrons at the basal plane surface of hexagonal ice Ih is
investigated theoretically, combining density functional theory (DFT) with a partial self …
investigated theoretically, combining density functional theory (DFT) with a partial self …
Inter-layer proton transfer with a heterogeneous reaction on ice surface
Y Yoon, S Shin - Chemical Physics Letters, 2008 - Elsevier
We report the results of Car–Parrinello molecular dynamics (CPMD) simulations on the
reaction dynamics of a heterogeneous reaction between HCl and ClONO2 on an ice …
reaction dynamics of a heterogeneous reaction between HCl and ClONO2 on an ice …
Ab initio calculations of water and ice: structural, electronic and optical properties: a thesis submitted in partial fulfillment of the requirements of the degree of Doctor of …
A Hermann - 2009 - mro.massey.ac.nz
Extended aqueous systems, crystalline ice and liquid water, are studied computationally to
investigate their ground state and excited state properties. Methods from solid state physics …
investigate their ground state and excited state properties. Methods from solid state physics …