All Stories

  1. Prospects of Applying Enhanced Semi-Empirical QM Methods for 2101 Virtual Drug Design
  2. Benchmark of electronic structure methods for protein–ligand interactions based on high-level reference data
  3. Screening electrolyte materials - part 2
  4. Enhanced semiempirical QM methods for biomolecular interactions
  5. How to estimate solid-electrolyte-interphase features when screening electrolyte materials
  6. Charting the known chemical space for non-aqueous lithium–air battery electrolyte solvents
  7. A third-generation dispersion and third-generation hydrogen bonding corrected PM6 method: PM6-D3H+
  8. Screening electrolyte materials - part 1
  9. Review of computational studies on electrolytes
  10. Comparing accurate methods for virtual drug design
  11. A quantum chemical view of enthalpy–entropy compensation
  12. Error estimates for (semi-)empirical dispersion terms and large biomacromolecules
  13. Empirical Hydrogen-Bond Potential Functions-An Old Hat Reconditioned
  14. The Lithium–Thiophene Riddle Revisited
  15. Benchmarking Semiempirical Methods for Thermochemistry, Kinetics, and Noncovalent Interactions: OMx Methods Are Almost As Accurate and Robust As DFT-GGA Methods for Organic Molecules
  16. Third-Generation Hydrogen-Bonding Corrections for Semiempirical QM Methods and Force Fields
  17. A Transferable H-Bonding Correction for Semiempirical Quantum-Chemical Methods
  18. “Mindless” DFT Benchmarking
  19. Toward the Exact Solution of the Electronic Schrödinger Equation for Noncovalent Molecular Interactions:  Worldwide Distributed Quantum Monte Carlo Calculations †
  20. How to Compute Isomerization Energies of Organic Molecules with Quantum Chemical Methods
  21. Stereoelectronic Substituent Effects in Saturated Main Group Molecules:  Severe Problems of Current Kohn−Sham Density Functional Theory
  22. The Importance of Inter- and Intramolecular van der Waals Interactions in Organic Reactions: the Dimerization of Anthracene Revisited
  23. The Importance of Inter- and Intramolecular van der Waals Interactions in Organic Reactions: the Dimerization of Anthracene Revisited