Update README.md

Author: apoorv-kushwaha

README.md

@@ -4,13 +4,28 @@ for fitting PES into radial coefficients is provided as jupyter-notebook files.
 
 Both codes use least square fit (achieved by taking pseudo-inverse of Legendre/Spherical-Harmonics coefficients stored in a 2D matrix).
 
-For any quaries contacr [Dr. T. J. Dhilip Kumar](mailto:[email protected])
+For any quaries contact [Dr. T. J. Dhilip Kumar](mailto:[email protected]) CC: AK(mailto:[email protected])
 
-Example 1: Use 4D_SF_expansion.ipynb
-4D PES (two rigid rotors)
-![4D PES (two rigid rotors)](https://github.com/apoorv-kushwaha/Multipole/blob/main/jac_final.png)
+File 1: 2D_multipole_inv.ipynb
+2D PES (Atom - Rigid Rotor collision)
+![2D PES (Atom - Rigid Rotor)](https://github.com/apoorv-kushwaha/Multipole/blob/main/jacobi22.png)
+
+# Citation
 
+@article{Kushwaha2023Jan,
+	author = {Kushwaha, Apoorv and Kumar, Thogluva Janardhanan Dhilip},
+	title = {{Benchmarking PES-Learn's machine learning models predicting accurate potential energy surface for quantum scattering}},
+	journal = {Int. J. Quantum Chem.},
+	volume = {123},
+	number = {1},
+	pages = {e27007},
+	year = {2023},
+	month = jan,
+	issn = {0020-7608},
+	publisher = {John Wiley {\&} Sons, Ltd},
+	doi = {10.1002/qua.27007}
+}
 
-Example 2: Use 2D_multipole_inv.ipynb
-4D PES (two rigid rotors)
-![4D PES (two rigid rotors)](https://github.com/apoorv-kushwaha/Multipole/blob/main/jacobi22.png)
+File 2: Use 4D_SF_expansion.ipynb
+4D PES (Two Rigid Rotors)
+![4D PES (two rigid rotors)](https://github.com/apoorv-kushwaha/Multipole/blob/main/jac_final.png)