Sijia Dong

Former Postdoctoral Research Scholar

Education

• Ph.D. in Chemistry, Minor in Computational Science and Engineering, California Institute of Technology (2017); Advisor: William A. Goddard III
• B.Sc., First Class Honors, Major in Chemistry, Minor in Mathematics, The University of Hong Kong (2010)

Professional Affiliations

• American Chemical Society (ACS)

Areas of Interest

• First-principles-based and data-driven computational methods for complex molecular systems and materials
• Design of molecules and materials for renewable energy and biological applications
• Strongly correlated systems
• Photoexcitation
• Multiscale simulation

Experience

• 2019-present: Postdoctoral Appointee, Argonne National Laboratory (Advisor: Giulia Galli)
• 2017-2019: Postdoctoral Associate, University of Minnesota (Advisors: Donald G. Truhlar, Laura Gagliardi)

Publications

• Ignacio F. Galvan, et al.
  OpenMolcas: From Source Code to Insight
  J. Chem. Theory Comput. 15(11), 5925-5964 (2019)
• Sijia S. Dong, Laura Gagliardi, Donald G. Truhlar
  Nature of the 1¹B_u and 2¹A_g Excited States of Butadiene and the Goldilocks Principle of Basis Set Diffuseness
  J. Chem. Theory Comput. 15(8), 4591-4601 (2019)
• Sijia S. Dong*, Benchen Huang*, Laura Gagliardi, Donald G. Truhlar
  State-Interaction Pair-Density Functional Theory Can Accurately Describe a Spiro Mixed-Valence Compound
  J. Phys. Chem. A. 123(10), 2100-2106 (2019)
• Maria del Carmen Marin, Luca De Vico, Sijia S. Dong, Laura Gagliardi, Donald G. Truhlar, Massimo Olivucci
  Assessment of MC-PDFT Excitation Energies for a Set of QM/MM Models of Rhodopsins
  J. Chem. Theory Comput. 15(3), 1915-1923 (2019)
• Yinan Shu, Sijia S. Dong, Kelsey A. Parker, Junwei L. Bao, Linyao Zhang, Donald G. Truhlar
  Extended Hamiltonian Molecular Dynamics: Semiclassical Trajectories with Improved Maintenance of Zero Point Energy.
  Phys. Chem. Chem. Phys. 20, 30209-30218 (2018)
• Jie J. Bao, Sijia S. Dong, Laura Gagliardi, and Donald G. Truhlar
  Automatic Selection of an Active Space for Calculating Electronic Excitation Spectra by MS-CASPT2 or MC-PDFT.
  J. Chem. Theory Comput., 14 (4), 2017-2025 (2018)
• Sijia S. Dong, Laura Gagliardi, Donald G. Truhlar
  Excitation Spectra of Retinal by Multiconfiguration Pair-Density Functional Theory.
  Phys. Chem. Chem. Phys., 20, 7265-7276 (2018)
• Sijia S. Dong, William A. Goddard III, Ravinder Abrol
  Identifying Multiple Active Conformations in the G Protein-Coupled Receptor Activation Landscape Using Computational Methods.
  Methods in Cell Biology., 142, 173-186 (2017)
• Sijia S. Dong, William A. Goddard III, Ravinder Abrol
  Conformational and Thermodynamic Landscape of GPCR Activation from Theory and Computation.
  Biophys. J., 110 (12), 2618-2629 (2016)
• Ruijie D. Teo*, Sijia S. Dong*, Zeev Gross, Harry B. Gray, William A. Goddard III
  Computational Predictions of Corroles as a Class of Hsp90 Inhibitors.
  Molecular BioSystems, 11, 2907-2914 (2015)
• Sijia S. Dong, Ravinder Abrol, William A. Goddard III
  The Predicted Ensemble of Low Energy Conformations of Human Somatostatin Receptor Subtype 5 and the Binding of Antagonists.
  ChemMedChem, 10 (4), 650-661 (2015)
• Xin-Yuan Liu*, Zhen Guo*, Sijia S. Dong*, Xiao-Hua Li and Chi-Ming Che
  Highly Efficient and Diastereoselective Gold (I)-Catalyzed Synthesis of Tertiary Amines from Secondary Amines and Alkynes: Substrate Scope and Mechanistic Insights.
  Chemistry-A European Journal, 17 (46), 12932-12945 (2011)
• Sijia S. Dong, Robert J. Nielsen, Joshua H. Palmer, Harry B. Gray, Zeev Gross, Siddharth Dasgupta, William A. Goddard III
  Electronic Structures of Group 9 Metallocorroles with Axial Ammines.
  Inorganic Chemistry, 50 (3), 764-770 (2011)