All Stories

  1. Multi-GPU MBE(3)-OSV-MP2 for Performant Large-Scale Ab Initio Calculations

    Article • Journal of Chemical Theory and Computation, July 2026, American Chemical Society (ACS)

    Associate Professor Jun Yang

  2. Metal (n+1)p‐nd Orbital Hybridization and Excited‐State Metal–Ligand π‐Interactions Enable d 10 Carbene‐Metal‐Amide TADF OLEDs with High Efficiency and Long Operational Lifetime

    Article • Advanced Science, June 2026, Wiley

    Associate Professor Jun Yang

  3. Quantum chemical energy-based cation-π interaction recovers protein-ligand docking poses in cationic pocket

    Article • April 2026, American Chemical Society (ACS)

    Associate Professor Jun Yang

  4. Synthesis, π-Stacking and Application of Tetraethynyl Dioxotriangulenes

    Article • Precision Chemistry, March 2026, American Chemical Society (ACS)

    Associate Professor Jun Yang

  5. Single Molecule Swimmer Propelled by Photoredox Brownian Ratchet

    Article • February 2026, Springer Science + Business Media

    Associate Professor Jun Yang

  6. Toward the Synthesis of Pentaheptite Substructure: The Cyclopenta[ ef ]heptalene to Phenanthrene Rearrangement

    Article • CCS Chemistry, August 2025, Chinese Chemical Society

    Associate Professor Jun Yang

  7. Conjugated Nanobelts Based on N -Hetero[(6.) m 8] n cyclacene

    Article • CCS Chemistry, June 2025, Chinese Chemical Society

    Associate Professor Jun Yang

  8. A Writhed Möbius Nanobelt Derived from [7]Helicene

    Article • Journal of the American Chemical Society, May 2025, American Chemical Society (ACS)

    Associate Professor Jun Yang

  9. Polarizable Water Model with Ab Initio Neural Network Dynamic Charges and Spontaneous Charge Transfer

    Article • Journal of Chemical Theory and Computation, March 2025, American Chemical Society (ACS)

    Associate Professor Jun Yang

  10. A Key Fragment in Carbon Schwarzite Unit Cells and Its Triple [6]Helicene Precursor

    Article • Angewandte Chemie, March 2025, Wiley

    Associate Professor Jun Yang

  11. Deep Blue Tetradentate Pt(II) Emitter Coordinated With Fused Fluorenyl N‐heterocyclic Carbene. High Efficiency, Narrow FWHM, and Superior Operational Lifetime LT95 of 290 h at 1000 cd m−2

    Article • Small, February 2025, Wiley

    Associate Professor Jun Yang

  12. Accurate Neural Network Fine-Tuning Approach for Transferable Ab Initio Energy Prediction across Varying Molecular and Crystalline Scales

    Article • Journal of Chemical Theory and Computation, February 2025, American Chemical Society (ACS)

    Associate Professor Jun Yang

  13. Molecular Orbital Tuning of Pentacene-Based Organic Semiconductors through N-Ethynylation of Dihydrodiazapentacene

    Article • Journal of the American Chemical Society, January 2025, American Chemical Society (ACS)

    Associate Professor Jun Yang

  14. Dynamic polymorphic active colloidal assembly and optically guided reconfigurable photonics

    Article • Matter, October 2024, Elsevier

    Associate Professor Jun Yang

  15. Making quantum chemistry compressive and expressive: Toward practical ab‐initio simulation

    Article • Wiley Interdisciplinary Reviews Computational Molecular Science, March 2024, Wiley

    Associate Professor Jun Yang

  16. Anisotropic Metal–Metal Pauli Repulsion in Polynuclear d10 Metal Clusters

    Article • The Journal of Physical Chemistry Letters, February 2024, American Chemical Society (ACS)

    Associate Professor Jun Yang

  17. Tetradentate Pt[O^N^C^N] complexes with peripheral diarylamino substituents for high-performance and stable green organic light-emitting diodes with LT95 of 17 140 h at 1000 cd m−2

    Article • Journal of Materials Chemistry C, January 2024, Royal Society of Chemistry

    Associate Professor Jun Yang

  18. Sterically Hindered Tetradentate [Pt(O^N^C^N)] Emitters with Radiative Decay Rates up to 5.3 × 105 s−1 for Phosphorescent Organic Light‐Emitting Diodes with LT95 Lifetime over 9200 h at 1000 cd m−2

    Article • Small, October 2023, Wiley

    Associate Professor Jun Yang

  19. Low-Data Deep Quantum Chemical Learning for Accurate MP2 and Coupled-Cluster Correlations

    Article • Journal of Chemical Theory and Computation, July 2023, American Chemical Society (ACS)

    Associate Professor Jun Yang

  20. Phosphine‐Triggered Structural Defects in Au44 Homologues Boost Electrocatalytic CO2 Reduction

    Article • Angewandte Chemie, July 2023, Wiley

    Associate Professor Jun Yang

  21. Water Charge Transfer Accelerates Criegee Intermediate Reaction with H2O– Radical Anion at the Aqueous Interface

    Article • Journal of the American Chemical Society, April 2023, American Chemical Society (ACS)

    Associate Professor Jun Yang

  22. Metal‐Organic Framework Supported Copper Photoredox Catalysts for Iminyl Radical‐Mediated Reactions

    Article • Angewandte Chemie, March 2023, Wiley

    Associate Professor Jun Yang

  23. Phosphinous Acid–Phosphinito Tetra-Icosahedral Au52 Nanoclusters for Electrocatalytic Oxygen Reduction

    Article • JACS Au, November 2022, American Chemical Society (ACS)

    Associate Professor Jun Yang

  24. Downfolded Configuration Interaction for Chemically Accurate Electron Correlation

    Article • The Journal of Physical Chemistry Letters, October 2022, American Chemical Society (ACS)

    Associate Professor Jun Yang

  25. Highly Robust CuI‐TADF Emitters for Vacuum‐Deposited OLEDs with Luminance up to 222 200 cd m−2 and Device Lifetimes (LT90) up to 1300 hours at an Initial Luminance of 1000 cd m−2

    Article • Angewandte Chemie, June 2022, Wiley

    Associate Professor Jun Yang

  26. Highly Robust CuI‐TADF Emitters for Vacuum‐Deposited OLEDs with Luminance up to 222 200 cd m−2 and Device Lifetimes (LT90) up to 1300 hours at an Initial Luminance of 1000 cd m−2

    Article • Angewandte Chemie, June 2022, Wiley

    Associate Professor Jun Yang

  27. Exploring optimal multimode vibronic pathways in singlet fission of azaborine analogues of perylene

    Article • Photochemical & Photobiological Sciences, June 2022, Springer Science + Business Media

    Associate Professor Jun Yang

  28. Bonding properties of molecular cerium oxides tuned by the 4f-block from ab initio perspective

    Article • The Journal of Chemical Physics, June 2022, American Institute of Physics

    Associate Professor Jun Yang

  29. Third-Order Many-Body Expansion of OSV-MP2 Wave Function for Low-Order Scaling Analytical Gradient Computation

    Article • Journal of Chemical Theory and Computation, October 2021, American Chemical Society (ACS)

    Associate Professor Jun Yang

  30. Nucleus–electron correlation revising molecular bonding fingerprints from the exact wavefunction factorization

    Article • The Journal of Chemical Physics, September 2021, American Institute of Physics

    Associate Professor Jun Yang

  31. Harvesting More Energetic Photoexcited Electrons from Closely Packed Gold Nanoparticles

    Article • Journal of the American Society for Mass Spectrometry, February 2021, American Chemical Society (ACS)

    Associate Professor Jun Yang

  32. Towards multistate multimode landscapes in singlet fission of pentacene: the dual role of charge-transfer states

    Article • Chemical Science, January 2021, Royal Society of Chemistry

    Associate Professor Jun Yang

  33. Strong metal–metal Pauli repulsion leads to repulsive metallophilicity in closed-shell d 8 and d 10 organometallic complexes

    Article • Proceedings of the National Academy of Sciences, December 2020, Proceedings of the National Academy of Sciences

    Associate Professor Jun Yang

  34. Recent developments in the PySCF program package

    Article • The Journal of Chemical Physics, July 2020, American Institute of Physics

    Associate Professor Jun Yang

  35. Cysteine/Penicillamine Ligation Independent of Terminal Steric Demands for Chemical Protein Synthesis

    Article • Angewandte Chemie, May 2020, Wiley

    Associate Professor Jun Yang

  36. Cross dehydrogenative C–O coupling catalysed by a catenane-coordinated copper(i)

    Article • Chemical Science, January 2020, Royal Society of Chemistry

    Associate Professor Jun Yang

  37. Complete OSV-MP2 Analytical Gradient Theory for Molecular Structure and Dynamics Simulations

    Article • Journal of Chemical Theory and Computation, December 2019, American Chemical Society (ACS)

    Associate Professor Jun Yang

  38. Kinetically Controlled Self-Assembly of Phosphorescent AuIII Aggregates and Ligand-to-Metal–Metal Charge Transfer Excited State: A Combined Spectroscopic and DFT/TDDFT Study

    Article • Journal of the American Chemical Society, July 2019, American Chemical Society (ACS)

    Associate Professor Jun Yang

  39. Red Phosphorus: An Elementary Semiconductor for Room-Temperature NO2 Gas Sensing

    Article • ACS Sensors, November 2018, American Chemical Society (ACS)

    Associate Professor Jun Yang

  40. A general second order complete active space self-consistent-field solver for large-scale systems

    Article • Chemical Physics Letters, September 2017, Elsevier

    Associate Professor Jun Yang

  41. The ab-initio density matrix renormalization group in practice

    Article • The Journal of Chemical Physics, January 2015, American Institute of Physics

    Associate Professor Jun Yang

  42. Advances in molecular quantum chemistry contained in the Q-Chem 4 program package

    Article • Molecular Physics, September 2014, Taylor & Francis

    Prof. Yan Zhao, Associate Professor Jun Yang

  43. Ab initio determination of the crystalline benzene lattice energy to sub-kilojoule/mole accuracy

    Article • Science, August 2014, American Association for the Advancement of Science

    Associate Professor Jun Yang

  44. The orbital-specific virtual local triples correction: OSV-L(T)

    Article • The Journal of Chemical Physics, February 2013, American Institute of Physics

    Associate Professor Jun Yang

  45. The orbital-specific-virtual local coupled cluster singles and doubles method

    Article • The Journal of Chemical Physics, April 2012, American Institute of Physics

    Martin Schütz, Associate Professor Jun Yang

  46. Optimization of orbital-specific virtuals in local Møller-Plesset perturbation theory

    Article • The Journal of Chemical Physics, March 2012, American Institute of Physics

    Associate Professor Jun Yang

  47. Tensor factorizations of local second-order Møller–Plesset theory

    Article • The Journal of Chemical Physics, January 2011, American Institute of Physics

    Associate Professor Jun Yang

  48. Recent Advances in Explicitly Correlated Coupled-Cluster Response Theory for Excited States and Optical Properties

    Article • Zeitschrift für Physikalische Chemie, April 2010, De Gruyter

    Associate Professor Jun Yang

  49. Highly accurate CCSD(R12) and CCSD(F12) optical response properties using standard triple-ζ basis sets

    Article • The Journal of Chemical Physics, August 2009, American Institute of Physics

    Associate Professor Jun Yang

  50. Quasirelativistic f-in-core pseudopotentials and core-polarization potentials for trivalent actinides and lanthanides: molecular test for trifluorides

    Article • Theoretical Chemistry Accounts, May 2009, Springer Science + Business Media

    Associate Professor Jun Yang

  51. Structures and harmonic vibrational frequencies for excited states of diatomic molecules with CCSD(R12) and CCSD(F12) models

    Article • The Journal of Chemical Physics, March 2009, American Institute of Physics

    Associate Professor Jun Yang

  52. Phase stabilities of monoclinic oxoborates LaB3O6 and GdB3O6 in C121 and I12/a1 phase—Energetics and chemical bonds derived from first-principles calculations

    Article • Journal of Solid State Chemistry, October 2007, Elsevier

    Associate Professor Jun Yang

  53. Evaluation of electronic correlation contributions for optical tensors of large systems using the incremental scheme

    Article • The Journal of Chemical Physics, August 2007, American Institute of Physics

    Associate Professor Jun Yang

  54. First-principles calculation of vibrational frequencies for monoclinic tribismuth borate BiB3O6

    Article • Zeitschrift für Kristallographie - Crystalline Materials, August 2007, De Gruyter

    Associate Professor Jun Yang

  55. Computational investigation of the Bi lone-pairs in monoclinic bismuth triborate BiB3O6

    Article • Physical Chemistry Chemical Physics, January 2007, Royal Society of Chemistry

    Associate Professor Jun Yang

  56. First-Principles Electronic Structure Study of the Monoclinic Crystal Bismuth Triborate BiB3O6

    Article • The Journal of Physical Chemistry B, September 2006, American Chemical Society (ACS)

    Associate Professor Jun Yang

  57. Valence basis sets for lanthanide 4f-in-core pseudopotentials adapted for crystal orbital ab initio calculations

    Article • Theoretical Chemistry Accounts, April 2005, Springer Science + Business Media

    Associate Professor Jun Yang