Publications
Singh, Y., Peralta, J. E., & Jackson, K. A. (2024). The rise and fall of stretched bond errors: Extending the analysis of Perdew-Zunger self-interaction corrections of reaction barrier heights beyond the LSDA. The Journal of Chemical Physics, 160(12), 124105. https://doi.org/10.1063/5.0179261/3278855
Sarap, C. S., Singh, Y., Lane, J. M., & Rai, N. (2023). Electronic properties and optical spectra of donor-acceptor conjugated organic polymers. Scientific Reports, 13(1), 21587. https://doi.org/10.1038/s41598-023-48468-
Kshirsagar, A. S., Singh, Y., Kuruppu, U. M., Donnadieu, B., Rai, N., & Gangishetty, M. K. (2022). Pivotal Role of A-Site Cations in Tailoring the Band-Edge States, Optical Properties, and Stability of 0D Hybrid Indium Chlorides. Chemistry of Materials. https://doi.org/10.1021/ACS.CHEMMATER.2C02737.
Multiscale Characterization of the Influence of the Organic–Inorganic Interface on the Dielectric Breakdown of Nanocomposites. Priscilla F. Pieters, Antoine Lainé, He Li, Yi-Hsien Lu, Yashpal Singh, Lin-Wang Wang, Yi Liu, Ting Xu, A. Paul Alivisatos, and Miquel Salmeron, ACS Nano acsnano.2c01558 (2022) doi:10.1021/acsnano.2c01558. https://pubs.acs.org/doi/10.1021/acsnano.2c01558
Alloying of Alkali Metals with Tellurene, Rishabh Jain, Yifei Yuan, Yashpal Singh, Swastik Basu, Dawei Wang, Aijun Yang, Xiaohua Wang, Mingzhe Rong, Ho Jin Lee, David Frey, Rajan Khadka, Prateek Hundekar, Sang Ouk Kim, Fudong Han, Lin-wang Wang, David Mitlin, Reza Shahbazian-Yassar, Advanced Energy Materials, 11 (7),2003248, (2021). https://doi.org/10.1002/aenm.202003248
Longitudinal unzipping of 2D transition metal dichalcogenides, Suchithra Padmajan Sasikala, Yashpal Singh, Li Bing, Taeyoung Yun, Sung Hwan Koo, Yousung Jung, and Sang Ouk Kim, Nature Communications 11, 5032 (2020).
Analysis of diagonal G and subspace W approximations within fully self-consistent GW calculations for bulk semiconducting systems, Yashpal Singh and Lin-wang Wang Phys. Rev. B, 101, 235157 (2020).
Aqueous Lithium-Ion Batteries with Niobium Tungsten Oxide Anodes for Superior Volumetric and Rate Capability, Aniruddha S. Lakhnot, Tushar Gupta, Yashpal Singh, Prateek Hundekar, Rishabh Jain, Fudong Han, and, Nikhil Koratkar, Energy Storage Materials, 27, 506-513 (2019).
Reversible alloying of phosphorene with potassium and its stabilization using reduced graphene oxide buffer layers, Rishabh Jain, Prateek Hundekar, Tao Deng, Xiulin Fan, Yashpal Singh, Anthony Yoshimura, Varun Sarbada, Tushar Gupta, Aniruddha S. Lakhnot, Sang Ouk Kim, Chunsheng Wang, and, Nikhil Koratkar, ACS nano, 13, 12, 14094-14106 (2019).
Ambient stabilization of few-layer phosphorene via noncovalent functionalization with surfactants – systematic 2D NMR characterization in aqueous dispersion, Rishabh Jain, Yashpal Singh, Soo-Yeon Cho, S. P. Sasikala, Sung Hwan Koo, Rekha Narayan, Hee-Tae Jung, Yousung Jung, and, Sang Ouk Kim, Chem. Mater., 31, 8, 2786-2794 (2019).
Activating transition metal dichalcogenides by substitutional nitrogen-doping for potential ORR electrocatalysts, Yashpal Singh, Seoin Back, and Y. Jung, ChemElectroChem 5, 4029-4035 (2018).
Computational exploration of borophane-supported single transition metal atom as potential oxygen reduction and evolution electrocatalysts, Yashpal Singh, Seoin Back and Y. Jung, Phys. Chem. Chem. Phys. 20, 21095-21104 (2018).
Significance of distinct electron-correlation effects in determining the (P,T)-odd electric dipole moment of 171Yb, B. K. Sahoo and Yashpal Singh, Phys. Rev. A, 95, 062514 (2017).
A soft damping function for dispersion corrections with less overfitting, Umit V. Ucak, Hyunjun Ji, Yashpal Singh and Yousung Jung, J. Chem. Phys. 145, 174104 (2016).
Relativistic many-body calculations for electric dipole moments in 129Xe, 199Hg, 223Rn, 225Ra and 171Yb atoms, Yashpal Singh and B. K. Sahoo, Journal of Atomic, Molecular, Condensate and Nano Physics 2(2), 115-125 (2016).
Electric dipole moment of 225Ra due to P- and T-violating weak interactions, Yashpal Singh and B. K. Sahoo, Phys. Rev. A, 92, 022502 (2015).
Rigorous limits on the hadronic and semi-leptonic CP-violating coupling constants from the electric dipole moment of 199Hg, Yashpal Singh and B. K. Sahoo, Phys. Rev. A 91, 030501(R) (2015).
Relativistic Many-Body Analysis of the Electric Dipole Moment of 223Rn, B. K. Sahoo, Yashpal Singh and B. P. Das, Phys. Rev. A 90, 050501(R) (2014).
Correlation trends in the polarizabilities of atoms and ions in the boron, carbon, and zinc homologous sequences of elements, Yashpal Singh and B. K. Sahoo, Phys. Rev. A 90, 022511 (2014).
Implementation and application of the relativistic equation-of-motion coupled-cluster method for the excited states of closed-shell atomic systems, D. K. Nandy, Yashpal Singh and B. K. Sahoo, Phys. Rev. A 89, 062509 (2014).
Ab initio determination of the P- and T-violating coupling constants in atomic Xe by the relativistic-coupled-cluster method, Yashpal Singh, B. K. Sahoo and B. P Das, Phys. Rev. A 89, 030502(R) (2014).
Correlation trends in the ground-state static electric dipole polarizabilities of closed-shell atoms and ions, Yashpal Singh, B. K. Sahoo and B. P. Das, Phys. Rev. A 88, 062504 (2013).
Transition properties of a potassium atom, D. K. Nandy, Yashpal Singh, B. P. Shah and B. K. Sahoo, Phys. Rev. A 86, 052517 (2012).
Reexamination of nuclear quadrupole moments in 39-41K isotopes, Yashpal Singh, D. K. Nandy and B. K. Sahoo, Phys. Rev. A 86, 032509 (2012).
Sc III Spectral Properties of Astrophysical Interest, D.K. Nandy, Yashpal Singh, B.K. Sahoo and C.Li, J. Phys. B: At. Mol. Opt. Phys. 44, 225701 (2011).