All Stories

  1. Shell effects on the dielectric properties of core–shell quantum dots

    Article • The Journal of Chemical Physics, March 2023, American Institute of Physics

    Professor Mingli Yang

  2. Radiative and non-radiative decay kinetics of (CdSe)N (N = 3 and 4) clusters

    Article • The Journal of Chemical Physics, August 2019, American Institute of Physics

    Professor Mingli Yang

  3. The mechanism of 2,4,6-trinitrotoluene detection with amino acid-capped quantum dots: a density functional theory study

    Article • RSC Advances, January 2015, Royal Society of Chemistry

    Professor Mingli Yang

  4. Optical absorption of warped nanographenes tuned by five- and seven-membered carbon rings

    Article • Physical Chemistry Chemical Physics, January 2015, Royal Society of Chemistry

    Professor Mingli Yang

  5. In silico identification of EGFR-T790M inhibitors with novel scaffolds: start with extraction of common features

    Article • Drug Design Development and Therapy, August 2013, Taylor & Francis

    Professor Mingli Yang

  6. Polarization response of methane encapsulated in water cages

    Article • Computational and Theoretical Chemistry, June 2013, Elsevier

    Professor Mingli Yang

  7. First-principles study of ammonium ions and their hydration in montmorillonites

    Article • Journal of Molecular Modeling, January 2013, Springer Science + Business Media

    Professor Mingli Yang

  8. First-principles study of O2 activation on ligand-protected Au32 clusters

    Article • Physical Chemistry Chemical Physics, January 2013, Royal Society of Chemistry

    Professor Mingli Yang

  9. Molecular Modeling Study of Selective Recognition Between Imidazole Cyclophane and Amino Acid Esters

    Article • Advanced Science Letters, November 2012, American Scientific Publishers

    Professor Mingli Yang

  10. Correlation between biological activity and binding energy in systems of integrin with cyclic RGD-containing binders: a QM/MM molecular dynamics study

    Article • Journal of Molecular Modeling, June 2012, Springer Science + Business Media

    Professor Mingli Yang

  11. First-principles study of the adsorption of lysine on hydroxyapatite (100) surface

    Article • Applied Surface Science, March 2012, Elsevier

    Professor Mingli Yang

  12. Competition between monomer and dimer fragmentation pathways of cationic Cu N clusters of N = 2–20

    Article • Journal of Physics B Atomic Molecular and Optical Physics, September 2011, Institute of Physics Publishing

    Professor Mingli Yang

  13. Physisorption of cis - and trans -decalin on Pt4 clusters from density functional theory calculations

    Article • physica status solidi (a), May 2011, Wiley

    Professor Mingli Yang

  14. Theoretical study of static (Hyper)polarizabilities of twisted intramolecular charge transfer chromophores

    Article • International Journal of Quantum Chemistry, April 2011, Wiley

    Professor Mingli Yang

  15. First-principles study of electronic structures of hexa- and dodecanuclear silver clusters coordinated with organic ligands

    Article • Computational and Theoretical Chemistry, April 2011, Elsevier

    Professor Mingli Yang

  16. Geometrical and electronic properties of AuC60 complexes

    Article • October 2010, Institute of Electrical & Electronics Engineers (IEEE)

    Professor Mingli Yang

  17. A G3(MP2B3) investigation on the structures and properties of silaprismanes

    Article • Journal of Molecular Structure THEOCHEM, September 2010, Elsevier

    Professor Mingli Yang

  18. Ab initio study of structure and magnetism of bimetallic oxide clusters TiVOm, VMnOm, and MnCoOm, m=3,4

    Article • Journal of Molecular Structure THEOCHEM, August 2010, Elsevier

    Professor Mingli Yang

  19. Identifying Tm@C 82 isomers with density functional theory calculations

    Article • Journal of Physics Condensed Matter, May 2010, Institute of Physics Publishing

    Professor Mingli Yang

  20. Optical absorption spectra of intermediate-size silver clusters from first principles

    Article • Physical Review B, August 2008, American Physical Society (APS)

    Professor Mingli Yang

  21. Dipole polarizabilities of noble gas endohedral fullerenes

    Article • Chemical Physics Letters, May 2008, Elsevier

    Professor Mingli Yang

  22. First-principles study of static polarizability, first and second hyperpolarizabilities of small-sized ZnO clusters

    Article • Physical Chemistry Chemical Physics, January 2008, Royal Society of Chemistry

    Professor Mingli Yang

  23. Dipole polarizabilities of medium-sized gold clusters

    Article • Physical Review A, August 2006, American Physical Society (APS)

    Professor Mingli Yang

  24. Dipole polarizabilities of germanium clusters

    Article • Chemical Physics Letters, January 2003, Elsevier

    Professor Mingli Yang

  25. Intramolecular charge transfer and first-order hyperpolarizability of planar and twisted sesquifulvalenes

    Article • Physical Chemistry Chemical Physics, October 2002, Royal Society of Chemistry

    Professor Mingli Yang

  26. Structure–property correlation in static electronic second-order hyperpolarizabilities of centrosymmetric squaraines

    Article • Chemical Physics, December 2001, Elsevier

    Professor Mingli Yang

  27. A theoretical study of second hyperpolarizabilities for donor–acceptor–donor molecules

    Article • Physical Chemistry Chemical Physics, January 2001, Royal Society of Chemistry

    Professor Mingli Yang