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The last 5 uploaded publications
Comparison of simple potential functions for simulating liquid water
William L. Jorgensen, Jayaraman Chandrasekhar, Jeffry D. Madura, Roger Impey, Michael L. Klein (1983). Comparison of simple potential functions for simulating liquid water. The Journal of Chemical Physics, 79(2), pp. 926-935, DOI: 10.1063/1.445869.
Article404 days agoDefect-enriched tunability of electronic and charge-carrier transport characteristics of 2D borocarbonitride (BCN) monolayers from<i>ab initio</i>calculations
Vivek Yadav, Himanshu Chakraborty, Michael L. Klein, Umesh V. Waghmare, Cnr Rao (2019). Defect-enriched tunability of electronic and charge-carrier transport characteristics of 2D borocarbonitride (BCN) monolayers from<i>ab initio</i>calculations. Nanoscale, 11(41), pp. 19398-19407, DOI: 10.1039/c9nr04096j.
Article402 days agoDependence of the structure and dynamics of liquid silicon on the choice of density functional approximation
Richard C. Remsing, Michael L. Klein, Jianwei Sun (2017). Dependence of the structure and dynamics of liquid silicon on the choice of density functional approximation. , 96(2), DOI: https://doi.org/10.1103/physrevb.96.024203.
Article79 days agoAccurate first-principles structures and energies of diversely bonded systems from an efficient density functional
Jianwei Sun, Richard C. Remsing, Yubo Zhang, Zhaoru Sun, Adrienn Ruzsinszky, Haowei Peng, Zeng-hui Yang, Arpita Paul, Umesh V. Waghmare, Xifan Wu, Michael L. Klein, John P Perdew (2016). Accurate first-principles structures and energies of diversely bonded systems from an efficient density functional. , 8(9), DOI: https://doi.org/10.1038/nchem.2535.
Article79 days agoSCAN: An Efficient Density Functional Yielding Accurate Structures and Energies of Diversely-Bonded Materials
Jianwei Sun, Richard C. Remsing, Yubo Zhang, Zhaoru Sun, Adrienn Ruzsinszky, Haowei Peng, Zeng-hui Yang, Arpita Paul, Umesh V. Waghmare, Xifan Wu, Michael L. Klein, John P Perdew (2015). SCAN: An Efficient Density Functional Yielding Accurate Structures and Energies of Diversely-Bonded Materials. , DOI: https://doi.org/10.48550/arxiv.1511.01089.
Preprint79 days ago