Sijia Dong - Publications

Argonne National Laboratory, Lemont, IL, United States 

13 high-probability publications. We are testing a new system for linking publications to authors. You can help! If you notice any inaccuracies, please sign in and mark papers as correct or incorrect matches. If you identify any major omissions or other inaccuracies in the publication list, please let us know.

Year Citation  Score
2019 Fernández Galván I, Vacher M, Alavi A, Angeli C, Aquilante F, Autschbach J, Bao JJ, Bokarev SI, Bogdanov NA, Carlson RK, Chibotaru LF, Creutzberg J, Dattani N, Delcey MG, Dong SS, et al. OpenMolcas: From source code to insight. Journal of Chemical Theory and Computation. PMID 31509407 DOI: 10.1021/acs.jctc.9b00532  0.8
2019 Dong SS, Gagliardi L, Truhlar DG. Nature of the 11Bu and 21Ag excited states of butadiene and the Goldilocks principle of basis set diffuseness. Journal of Chemical Theory and Computation. PMID 31306007 DOI: 10.1021/acs.jctc.9b00549  0.8
2019 Dong SS, Huang KB, Gagliardi L, Truhlar DG. State-Interaction Pair-Density Functional Theory Can Accurately Describe a Spiro Mixed Valence Compound. The Journal of Physical Chemistry. A. PMID 30779572 DOI: 10.1021/acs.jpca.9b01301  0.8
2019 Marín MDC, De Vico L, Dong SS, Gagliardi L, Truhlar DG, Olivucci M. Assessment of MC-PDFT excitation energies for a set of QM/MM models of rhodopsins. Journal of Chemical Theory and Computation. PMID 30721054 DOI: 10.1021/acs.jctc.8b01069  0.8
2018 Shu Y, Dong SS, Parker KA, Bao JL, Zhang L, Truhlar DG. Extended Hamiltonian molecular dynamics: semiclassical trajectories with improved maintenance of zero point energy. Physical Chemistry Chemical Physics : Pccp. PMID 30489584 DOI: 10.1039/c8cp04914a  0.8
2018 Bao JJ, Dong SS, Gagliardi L, Truhlar DG. Automatic selection of an active space for calculating electronic excitation spectra by MS-CASPT2 or MC-PDFT. Journal of Chemical Theory and Computation. PMID 29486125 DOI: 10.1021/acs.jctc.8b00032  0.8
2018 Dong SS, Gagliardi L, Truhlar DG. Excitation spectra of retinal by multiconfiguration pair-density functional theory. Physical Chemistry Chemical Physics : Pccp. PMID 29484326 DOI: 10.1039/c7cp07275a  0.8
2017 Dong SS, Goddard WA, Abrol R. Identifying multiple active conformations in the G protein-coupled receptor activation landscape using computational methods. Methods in Cell Biology. 142: 173-186. PMID 28964335 DOI: 10.1016/bs.mcb.2017.07.009  0.36
2016 Dong SS, Goddard WA, Abrol R. Conformational and Thermodynamic Landscape of GPCR Activation from Theory and Computation. Biophysical Journal. 110: 2618-2629. PMID 27332120 DOI: 10.1016/j.bpj.2016.04.028  0.36
2015 Teo RD, Dong SS, Gross Z, Gray HB, Goddard WA. Computational predictions of corroles as a class of Hsp90 inhibitors. Molecular Biosystems. PMID 26252737 DOI: 10.1039/c5mb00352k  0.36
2015 Dong SS, Abrol R, Goddard WA. The predicted ensemble of low-energy conformations of human somatostatin receptor subtype 5 and the binding of antagonists. Chemmedchem. 10: 650-61. PMID 25772628 DOI: 10.1002/cmdc.201500023  0.36
2011 Liu XY, Guo Z, Dong SS, Li XH, Che CM. Highly efficient and diastereoselective gold(I)-catalyzed synthesis of tertiary amines from secondary amines and alkynes: substrate scope and mechanistic insights. Chemistry (Weinheim An Der Bergstrasse, Germany). 17: 12932-45. PMID 22012740 DOI: 10.1002/chem.201101982  0.4
2011 Dong SS, Nielsen RJ, Palmer JH, Gray HB, Gross Z, Dasgupta S, Goddard WA. Electronic structures of Group 9 metallocorroles with axial ammines. Inorganic Chemistry. 50: 764-70. PMID 21214264 DOI: 10.1021/ic1005902  0.36
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