1. Computational study of ammonia generation by iron(III) and iron(IV) complexes supported by trigonal bipyramidal iron. Issue 21 (20th July 2021) Authors: Vyas, Nidhi; Sen, Asmita; Kumar, Aditya; Grover, Abhinav Journal: International journal of quantum chemistry Issue: Volume 121:Issue 21(2021) Page Start: n/a Record Type: Journal Article View Content: Available online (eLD content is only available in our Reading Rooms) ↗
2. Deciphering the mechanism of oxygen atom transfer by non-heme MnIV–oxo species: an ab initio and DFT exploration. Issue 30 (2nd July 2020) Authors: Sen, Asmita; Vyas, Nidhi; Pandey, Bhawana; Rajaraman, Gopalan Journal: Dalton transactions Issue: Volume 49:Issue 30(2020) Page Start: 10380 Record Type: Journal Article View Content: Available online (eLD content is only available in our Reading Rooms) ↗
3. Electronic structure of iron dinitrogen complex [(TPB)FeN2]2−/1−/0: correlation to Mössbauer parameters. Issue 13 (25th February 2020) Authors: Vyas, Nidhi; Kumar, Aditya; Ojha, Animesh K.; Grover, Abhinav Journal: RSC advances Issue: Volume 10:Issue 13(2020) Page Start: 7948 Record Type: Journal Article View Content: Available online (eLD content is only available in our Reading Rooms) ↗
4. Engineering a multi epitope vaccine against SARS-CoV-2 by exploiting its non structural and structural proteins. Issue 19 (15th November 2022) Authors: Rajput, Vikrant Singh; Sharma, Ritika; Kumari, Anchala; Vyas, Nidhi; Prajapati, Vijay; Grover, Abhinav Journal: Journal of biomolecular structure & dynamics Issue: Volume 40:Issue 19(2022) Page Start: 9096 Record Type: Journal Article View Content: Available online (eLD content is only available in our Reading Rooms) ↗
5. Hydrogen storage in magnesium decorated boron clusters (Mg2Bn, n = 4–14): A density functional theory study. (28th April 2020) Authors: Kumar, Aditya; Vyas, Nidhi; Ojha, Animesh K. Journal: International journal of hydrogen energy Issue: Volume 45:Number 23(2020) Page Start: 12961 Record Type: Journal Article View Content: Available online (eLD content is only available in our Reading Rooms) ↗
6. Light and stable LinB14(n=1–5) clusters for high capacity hydrogen storage at room temperature: A DFT study. (8th February 2022) Authors: Kumar, Aditya; Ojha, Saurav K.; Vyas, Nidhi; Ojha, Animesh K. Journal: International journal of hydrogen energy Issue: Volume 47:Number 12(2022) Page Start: 7861 Record Type: Journal Article View Content: Available online (eLD content is only available in our Reading Rooms) ↗
7. Mechanistic Insights on the Formation of High‐Valent MnIII/IV=O Species Using Oxygen as Oxidant: A Theoretical Perspective. Issue 10 (17th February 2020) Authors: Sen, Asmita; Vyas, Nidhi; Pandey, Bhawana; Jaccob, Madhavan; Rajaraman, Gopalan Journal: Israel journal of chemistry Issue: Volume 60:Issue 10/11(2020) Page Start: 973 Record Type: Journal Article View Content: Available online (eLD content is only available in our Reading Rooms) ↗
8. Oxidation of methane by an N-bridged high-valent diiron–oxo species: electronic structure implications on the reactivity. Issue 34 (15th May 2015) Authors: Ansari, Mursaleem; Vyas, Nidhi; Ansari, Azaj; Rajaraman, Gopalan Journal: Dalton transactions Issue: Volume 44:Issue 34(2015) Page Start: 15232 Record Type: Journal Article View Content: Available online (eLD content is only available in our Reading Rooms) ↗
9. Oxidation of methane by an N-bridged high-valent diiron–oxo species: electronic structure implications on the reactivity1. Issue 34 (14th September 2015) Authors: Ansari, Mursaleem; Vyas, Nidhi; Ansari, Azaj; Rajaraman, Gopalan Journal: Dalton transactions Issue: Volume 44:Issue 34(2015) Page Start: 15232 Record Type: Journal Article View Content: Available online (eLD content is only available in our Reading Rooms) ↗
10. Revisiting mechanistic studies on dinitrogen reduction to ammonia by an iron dinitrogen complex as nitrogenase mimic. Issue 24 (13th July 2019) Authors: Vyas, Nidhi; Pandey, Bhawana; Ojha, Animesh; Grover, Abhinav Journal: International journal of quantum chemistry Issue: Volume 119:Issue 24(2019) Page Start: n/a Record Type: Journal Article View Content: Available online (eLD content is only available in our Reading Rooms) ↗