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Yi Xie
Group Position: Graduate Student
Educational Background
  • B.S. Chemical Biology, Tsinghua University, Beijing, 2016
  • Ph.D. Chemistry, Georgia Tech, 2022
PhD. Thesis

     Implementation and Application of Density Functional Theory Based Symmetry-Adapted Perturbation Theory for Dimers, Trimers, and Molecular Crystals

Representative Publications

``A Nonconjugated Radical Polymer with Stable Red Luminescence in the Solid State,'' Z. Wang, X. Zou, Y. Xie, H. Zhang, L. Hu, C. C. S. Chan, R. Zhang, J. Guo, R. T. K. Kwok, J. W. Y. Lam, I. D. Williams, Z. Zeng, K. S. Wong, C. D. Sherrill, R. Ye, and B. Z. Tang, Mater. Horizons 9, 2564-2571 (2022) (doi: 10.1039/d2mh00808d)

``Implementation of Symmetry-Adapted Perturbation Theory Based On Density Functional Theory and Using Hybrid Exchange-Correlation Kernels for Dispersion Terms,'' Y. Xie, D. G. A. Smith, and C. D. Sherrill, J. Chem. Phys. 157, 024801 (2022) (doi: 10.1063/5.0090688)

`` PSI4 1.4: Open-Source Software for High-Throughput Quantum Chemistry,'' D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish, M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio, A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer, R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni, J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein, B. P. Pritchard, B. R. Brooks, H. F. Schaefer, A. Yu. Sokolov, K. Patkowski, A. E. DePrince, U. Bozkaya, R. A. King, F. A. Evangelista, J. M. Turney, T. D. Crawford, and C. D. Sherrill, J. Chem. Phys. 152, 184108 (2020) (doi: 10.1063/5.0006002)

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Generated: 11-30-2022