All Stories

  1. Exploring Nitrogen Reduction Reaction Mechanisms with Graphyne-Confined Single-Atom Catalysts: A Computational Study Incorporating Electrode Potential and pH
  2. Beyond Catalysts: Exploring Discharge Product Growth and Intrinsic Overpotential in Lithium–Oxygen Batteries
  3. Enhancing Reduced Density Matrix Functional Theory Calculations by Coupling Orbital and Occupation Optimizations
  4. Short-range screened density matrix functional for proper descriptions of thermochemistry, thermochemical kinetics, nonbonded interactions, and singlet diradicals
  5. Progress toward a formal functional theory of strongly correlated systems
  6. Targeted Spin-State Regulation to Boost Oxygen Reduction Reaction
  7. The Role of Self-Catalysis Induced by Co Doping in Nonaqueous Li–O2 Batteries
  8. Metallated Graphynes as Efficient Single-Atom Electrocatalysts for Nitric Oxide Reduction to Ammonia
  9. Explicit-by-Implicit Treatment of Natural Orbital Occupations Using First- and Second-Order Optimization Algorithms: A Comparative Study
  10. Localized orbital scaling correction for periodic systems
  11. Describing Chemical Reactivity with Frontier Molecular Orbitalets
  12. Computational Insight into Metallated Graphynes as Single Atom Electrocatalysts for Nitrogen Fixation
  13. Combining localized orbital scaling correction and Bethe–Salpeter equation for accurate excitation energies
  14. Approximate functionals in hypercomplex Kohn–Sham theory
  15. Functional-Based Description of Electronic Dynamic and Strong Correlation: Old Issues and New Insights
  16. LibSC: Library for Scaling Correction Methods in Density Functional Theory
  17. Revealing intrinsic spin coupling in transition metal-doped graphene
  18. Unity of Kohn-Sham density-functional theory and reduced-density-matrix-functional theory
  19. Handling Ensemble N-Representability Constraint in Explicit-by-Implicit Manner
  20. Perturbation theory made efficient and effective for predictions of ionization potential and electron affinity
  21. The Role of Range-Separated Correlation in Long-Range Corrected Hybrid Functionals
  22. Revisiting the Hole Size in Double Helical DNA with Localized Orbital Scaling Corrections
  23. Preserving Symmetry and Degeneracy in the Localized Orbital Scaling Correction Approach
  24. Introductory lecture: when the density of the noninteracting reference system is not the density of the physical system in density functional theory
  25. Insights into Direct Methods for Predictions of Ionization Potential and Electron Affinity in Density Functional Theory
  26. Renormalized Singles Green’s Function for Quasi-Particle Calculations beyond the G0W0 Approximation
  27. Approximating Quasiparticle and Excitation Energies from Ground State Generalized Kohn–Sham Calculations
  28. Describing strong correlation with fractional-spin correction in density functional theory
  29. Beyond Mean-Field Microkinetics: Toward Accurate and Efficient Theoretical Modeling in Heterogeneous Catalysis
  30. Doubly hybrid density functionals that correctly describe both density and energy for atoms
  31. Plasmon-Enhanced Catalysis: Distinguishing Thermal and Nonthermal Effects
  32. Generalized Optimized Effective Potential for Orbital Functionals and Self-Consistent Calculation of Random Phase Approximations
  33. Localized orbital scaling correction for systematic elimination of delocalization error in density functional approximations
  34. Multireference Density Functional Theory with Generalized Auxiliary Systems for Ground and Excited States
  35. Accurate potential energy surfaces for hydrogen abstraction reactions: A benchmark study on the XYG3 doubly hybrid density functional
  36. Accurate Quasiparticle Spectra from the T-Matrix Self-Energy and the Particle–Particle Random Phase Approximation
  37. Development of New Density Functional Approximations
  38. Product selectivity in plasmonic photocatalysis for carbon dioxide hydrogenation
  39. When does a functional correctly describe both the structure and the energy of the transition state?
  40. The XYG3 type of doubly hybrid density functionals
  41. Second-Order Perturbation Theory for Fractional Occupation Systems: Applications to Ionization Potential and Electron Affinity Calculations
  42. Benchmarking Density Functionals on Structural Parameters of Small-/Medium-Sized Organic Molecules
  43. Beyond energies: geometry predictions with the XYG3 type of doubly hybrid density functionals
  44. Quantum Reaction Dynamics Based on a New Generation Density Functional and Neural Network Potential Energy Surfaces
  45. A comparative study of the xDH-PBE0 and DSD-PBEPBE-D3BJ doubly hybrid density functionals
  46. Self‐consistent field for fragmented quantum mechanical model of large molecular systems
  47. Response to “Comment on ‘Doubly hybrid density functional xDH-PBE0 from a parameter-free global hybrid model PBE0”’ [J. Chem. Phys. 143, 187101 (2015)]
  48. Integration Approach at the Second-Order Perturbation Theory: Applications to Ionization Potential and Electron Affinity Calculations
  49. H + H2 quantum dynamics using potential energy surfaces based on the XYG3 type of doubly hybrid density functionals: Validation of the density functionals
  50. Double Hybrid Functionals and the Π-System Bond Length Alternation Challenge: Rivaling Accuracy of Post-HF Methods
  51. Toward the construction of parameter‐free doubly hybrid density functionals
  52. Error Accumulations in Adhesive Energies of Dihydrogen Molecular Chains: Performances of the XYG3 Type of Doubly Hybrid Density Functionals
  53. Fractional Charge Behavior and Band Gap Predictions with the XYG3 Type of Doubly Hybrid Density Functionals
  54. Construction of a parameter-free doubly hybrid density functional from adiabatic connection
  55. Perturbative treatment of anharmonic vibrational effects on bond distances: An extended langevin dynamics method
  56. A comparison of geometric parameters from PBE-based doubly hybrid density functionals PBE0-DH, PBE0-2, and xDH-PBE0
  57. Erratum: analytic derivatives for the XYG3 type of doubly hybrid density functionals: Theory, implementation, and assessment
  58. Analytic derivatives for the XYG3 type of doubly hybrid density functionals: Theory, implementation, and assessment
  59. Doubly hybrid density functional xDH-PBE0 from a parameter-free global hybrid model PBE0
  60. Calculations of ionization energies and electron affinities for atoms and molecules: A comparative study with different methods