1. A database-based approach for predicting coupled cascade reaction kinetics in polymers: application to oxidative degradation kinetics of high-performance polymers. Issue 7 (3rd May 2018) Authors: Debnath, Jayashrita; Kunnikuruvan, Sooraj; Sinha, Nishant; Parandekar, Priya V.; Prakash, Om; Tsotsis, Thomas K.; Nair, Nisanth N. Journal: Molecular simulation Issue: Volume 44:Issue 7(2018) Page Start: 582 Record Type: Journal Article View Content: Available online (eLD content is only available in our Reading Rooms) ↗
2. A novel molecular scaffold resensitizes multidrug-resistant S. aureus to fluoroquinolones. Issue 59 (5th July 2019) Authors: Panjla, Apurva; Kaul, Grace; Shukla, Manjulika; Tripathi, Shubhandra; Nair, Nisanth N.; Chopra, Sidharth; Verma, Sandeep Journal: Chemical communications Issue: Volume 55:Issue 59(2019) Page Start: 8599 Record Type: Journal Article View Content: Available online (eLD content is only available in our Reading Rooms) ↗
3. A potential with low point charges for pure siliceous zeolites. Issue 20 (15th June 2015) Authors: Sahoo, Sudhir K.; Nair, Nisanth N. Journal: Journal of computational chemistry Issue: Volume 36:Issue 20(2015) Page Start: 1562 Record Type: Journal Article View Content: Available online (eLD content is only available in our Reading Rooms) ↗
4. Ammonia–Borane Dehydrogenation by Means of an Unexpected Pentacoordinate Boron Species: Insights from Density Functional and Molecular Dynamics Studies. Issue 52 (9th December 2013) Authors: Bhunya, Sourav; Banerjee, Ambar; Tripathi, Ravi; Nair, Nisanth N.; Paul, Ankan Journal: Chemistry Issue: Volume 19:Issue 52(2013) Page Start: 17673 Record Type: Journal Article View Content: Available online (eLD content is only available in our Reading Rooms) ↗
5. Boosting the conformational sampling by combining replica exchange with solute tempering and well‐sliced metadynamics. Issue 31 (29th September 2021) Authors: Kapakayala, Anji Babu; Nair, Nisanth N. Journal: Journal of computational chemistry Issue: Volume 42:Issue 31(2021) Page Start: 2233 Record Type: Journal Article View Content: Available online (eLD content is only available in our Reading Rooms) ↗
6. ChemInform Abstract: Challenges in Modelling Homogeneous Catalysis: New Answers from ab initio Molecular Dynamics to the Controversy over the Wacker Process. Issue 37 (16th September 2014) Authors: Stirling, Andras; Nair, Nisanth N.; Lledos, Agusti; Ujaque, Gregori Journal: ChemInform Issue: Volume 45:Issue 37(2014) Page Start: no Record Type: Journal Article View Content: Available online (eLD content is only available in our Reading Rooms) ↗
7. ChemInform Abstract: Methanol Synthesis on ZnO from Molecular Dynamics. Issue 37 (22nd August 2013) Authors: Frenzel, Johannes; Kiss, Janos; Nair, Nisanth N.; Meyer, Bernd; Marx, Dominik Journal: ChemInform Issue: Volume 44:Issue 37(2013) Page Start: no Record Type: Journal Article View Content: Available online (eLD content is only available in our Reading Rooms) ↗
8. CPMD/GULP QM/MM interface for modeling periodic solids: Implementation and its application in the study of Y‐zeolite supported Rhn clusters. Issue 18 (19th April 2016) Authors: Sahoo, Sudhir K.; Nair, Nisanth N. Journal: Journal of computational chemistry Issue: Volume 37:Issue 18(2016) Page Start: 1657 Record Type: Journal Article View Content: Available online (eLD content is only available in our Reading Rooms) ↗
9. Efficient computation of free energy surfaces of chemical reactions using ab initio molecular dynamics with hybrid functionals and plane waves. Issue 19 (14th May 2020) Authors: Mandal, Sagarmoy; Nair, Nisanth N. Journal: Journal of computational chemistry Issue: Volume 41:Issue 19(2020) Page Start: 1790 Record Type: Journal Article View Content: Available online (eLD content is only available in our Reading Rooms) ↗
10. Elucidating the Molecular Basis of Avibactam‐Mediated Inhibition of Class A β‐Lactamases. Issue 43 (9th July 2020) Authors: Das, Chandan Kumar; Nair, Nisanth N. Journal: Chemistry Issue: Volume 26:Issue 43(2020) Page Start: 9639 Record Type: Journal Article View Content: Available online (eLD content is only available in our Reading Rooms) ↗