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1. Microscopic pathways of transition from low-density to high-density amorphous phase of water, Gadha Ramesh, Ved Mahajan, Debasish Koner and Rakesh S. Singh, arXiv.org (2024).

2. Anomalous Vapor and Ice Nucleation in Water at Negative Pressures: A Classical Density Functional Theory Study, Yuvraj Singh, Mantu Santra and Rakesh S. Singh, J. Phys. Chem. B  127, 3312 (2023).

3. Manifestations of the structural origin of supercooled water's anomalies in the heterogeneous relaxation on the potential energy landscape, Arijit Mondal*, Gadha Ramesh* and Rakesh S. Singh, J. Chem. Phys. 157, 184503 (2022). ( *equal contribution)

4. Thermodynamic analysis of the stability of planar interfaces between coexisting phases and its application to supercooled water, Rakesh S. Singh, Jeremy C. Palmer, Athanassios Z. Panagiotopoulos and Pablo G. Debenedetti, J. Chem. Phys. 150, 224503 (2019). (Selected as Editor’s Pick & Scilights Article)

5. Modeling soft core-shell colloids using stochastic hard collision dynamics, Rakesh S. Singh and Rigoberto Hernandez, Chem. Phys. Lett. 708, 233 (2018). (Frontiers Article)

6. Anomalous scattering in supercooled ST2 water, Jingxiang Guo, Rakesh S. Singh and Jeremy C. Palmer, Mol. Phys. 116, 1953 (2018).

7. Comment on “The putative liquid-liquid transition is a liquid-solid transition in atomistic models of water” [I and II: J. Chem. Phys. 135, 134503 (2011); J. Chem. Phys. 138, 214504 (2013)], Jeremy C. Palmer, Amir Haji-Akbari, Rakesh S. Singh, Fausto Martelli, Roberto Car, Athanassios Z. Panagiotopoulos and Pablo G. Debenedetti, J. Chem. Phys. 148, 137101 (2018). (Highlighted in Physics Today)

8. Polymorph selection during crystallization of a model colloidal fluid with a free energy landscape containing a metastable solid, Mantu Santra, Rakesh S. Singh and Biman Bagchi, Phys. Rev. E, 98, 032606 (2018).

9. Notes on the Hybrid Monte Carlo Method, Jeremy C. Palmer, Amir Haji-Akbari, Rakesh S. Singh, Fausto Martelli, Roberto Car, Athanassios Z. Panagiotopoulos and Pablo G. Debenedetti, arXiv:1712.08278 [cond-mat.stat-mech] (2017).

10. Effects of disulfide bridges and backbone connectivity on water sorption by protein matrices, Sang Beom Kim*, Rakesh S. Singh*, Prem K. C. Paul, and Pablo G. Debenedetti, Scientific Reports 7, 7957 (2017) ( *equal contribution).

11. Thermodynamic anomalies in stretched water, Y. Elia Altabet*, Rakesh S. Singh*, Frank H. Stillinger and Pablo G. Debenedetti, Langmuir, 33, 11771 (2017) ( *equal contribution).

12. Microscopic origin of hysteresis in water sorption on protein matrices, Sang Beom Kim, Evan M. Sparano, Rakesh S. Singh, and Pablo G. Debenedetti, J. Phys. Chem. Lett. 8, 1185 (2017).

13. Two-structure thermodynamics for the TIP4P/2005 model of water covering supercooled and deeply stretched regions, John W. Biddle, Rakesh S. Singh, Evan M. Sparano, Francesco Ricci, Miguel A. Gonz ́alez, Chantal Valeriani, Jos ́e L. F. Abascal, Pablo G. Debenedetti, Mikhail A. Anisimov and Fr ́ed ́eric Caupin, J. Chem. Phys. 146, 034502 (2017). (Selected as Editor’s Pick)

14. Molecular modeling and structural characterization of a high glycine-tyrosine hair keratin associated protein, Rakesh S. Singh, Jeremy C. Palmer, Paul D. A. Pudney, Prem K. C. Paul, Christian Johannessen, Pablo G. Debenedetti, Janhavi Raut, Ken Lee, Massimo Noro and David Tiemessen, Phys. Chem. Chem. Phys. 19, 8575 (2017).

15. Density and bond-orientational relaxations in supercooled water, Jeremy C. Palmer, Rakesh S. Singh, Renjie Chen, Fausto Martelli and Pablo G. Debenedetti, Mol. Phys. 114, 2580 (2016).

16. Two-State thermodynamics and the possibility of a liquid-liquid phase transition in supercooled TIP4P/2005 water, Rakesh S. Singh, John W. Biddle, Pablo G. Debenedetti, and Mikhail A. Anisimov, J. Chem. Phys. 144, 144504 (2016). (Selected as Editor’s Choice article)

17. Orientational order as the origin of the long-range hydrophobic effect, Saikat Banerjee, Rakesh S. Singh and Biman Bagchi, J. Chem. Phys. 142, 134505 (2015).

18. Correlation between thermodynamic anomalies and pathways of ice nucleation in supercooled water, Rakesh S. Singh and Biman Bagchi, J. Chem. Phys. 140, 164503 (2014).

19. Solid-solid collapse transition in a two dimensional model molecular system, Rakesh S. Singh and Biman Bagchi, J. Chem. Phys. 139, 194702 (2013).

20. Nucleation of a stable solid from melt in the presence of multiple metastable intermediate phases: Wetting, Ostwald step rule and vanishing polymorphs, Mantu Santra, Rakesh S. Singh and Biman Bagchi, J. Phys. Chem. B, 117, 13154 (2013).

21. Anisotropy induced crossover from weakly to strongly first order melting of two dimensional solids, Rakesh S. Singh, Mantu Santra and Biman Bagchi, J. Chem. Phys. 138, 184507 (2013).

22. Theoretical Studies of Nucleation and Growth, Rakesh S. Singh, Mantu Santra and Biman Bagchi, in Concepts and Methods in Modern Theoretical Chemistry, Volume II: Statistical Mechanics/edited by S. K. Ghosh and P. K. Chattaraj, CRC Press (Taylor and Francis Group), 2013. (Book Chapter)

23. Sensitivity of nucleation phenomena on range of interaction potential, Rakesh S. Singh, Mantu Santra and Biman Bagchi, J. Chem. Phys. 136, 084701 (2012).

24. Dynamic and thermodynamic anomalies of water at low temperatures: From bulk water to reverse micelles and DNA hydration layer, Biman Jana, Rakesh S. Singh, Rajib Biswas and Biman Bagchi, Current Science, 101, 900 (2011).

25. String-like propagation of the 5-coordinated defect state in supercooled water: molecular origin of dynamic and thermodynamic anomalies, Biman Jana, Rakesh S. Singh and Biman Bagchi, Phys. Chem. Chem. Phys. 13, 16220 (2011).

26. Gas-liquid nucleation at large metastability: unusual features and a new formalism, Mantu Santra, Rakesh S. Singh and Biman Bagchi, J. Stat. Mech. Theor. Exp. P03017 (2011).

27. Polarization caging in diffusion-controlled electron transfer reactions in solution, Rakesh S. Singh, Masanori Tachiya and Biman Bagchi, J. Phys. Chem. B, 114, 12284 (2010).

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