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electrochemistry/README.md

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+# Electrochemistry
+
+The project aims to develop a code for processing DFT calculations to
+calculate the rate constant of the heterogeneous electron transfer from the 
+cathode surface to the redox particle in the electrolyte. The project is based 
+on the theories of Marcus, Landau-Zener, the concept of quantum capacity. 
+Part of the project uses Gerischer's approximations.
+
+To date, the developed code allows to process the output DFT data from VASP and calculate:
+1) 2D and 3D STM (scanning tunneling microscopy) images in various approximations of the acceptor orbital
+(Tersoff-Hamann, Chen, numerical molecular orbitals calculated using cluster DFT: e.g. O2, IrCl6, Ru(NH3)6)
+2) 2D ECSTM (electrochemical scanning tunneling microscopy) images taking into account various parameters of the system
+3) DOS graphs
+
+# Citing
+
+If you use stm/GerischerMarkus.py file to calculate the alignment of energy levels between an electrolyte and
+a redox couple, please cite: Kislenko V.A., Pavlov. S.V., Kislenko. S.A. 
+“Influence of defects in graphene on electron transfer kinetics: The role of the surface electronic structure”, 
+Electrochimica Acta, 341 (2020), 136011. DOI: 10.1016/j.electacta.2020.136011
+
+If you use this project to generate stm images or HET rate constant with spatial resolution. please cite in addition:
+Pavlov S.V., Kislenko V.A., Kislenko S.A. “Fast Method for Calculating Spatially Resolved Heterogeneous Electron
+ Transfer Kinetics and Application for Graphene With Defects”, 
+ J. Phys. Chem. C 124(33) (2020), 18147-18155. DOI: 10.1021/acs.jpcc.0c05376
+
+# Acknowledgments
+
+1) A part of this project is supported by the by grant 18-03-00773A of Russian Foundation for Basic Research
+2) We acknowledge QijingZheng (github.com/QijingZheng) for the VaspBandUnfolding project, which is very useful
+for processing WAVECAR