All Stories

  1. Covariance imaging experiments using a pixel-imaging mass-spectrometry camera
  2. Intramolecular halogen–halogen bonds?
  3. Density Functional Study on UV/VIS Spectra of Copper‐Protein Active Sites: The Effect of Mutations
  4. Ab Initio, Density Functional Theory, and Semi-Empirical Calculations
  5. Quantum Chemical Studies of the Ground States of the Metal Centres in Haem-Copper Oxidases
  6. Control and femtosecond time-resolved imaging of torsion in a chiral molecule
  7. Chemical bonding in supermolecular flowers
  8. Subtle effects control the polymerisation mechanism in α-diimine iron catalysts
  9. Interheme electron tunneling in cytochrome c oxidase
  10. Magnetizabilities at Self-Interaction-Corrected Density Functional Theory Level
  11. WAu12(CO)12?
  12. Fixing the Chirality and Trapping the Transition State of Helicene with Atomic Metal Glue
  13. Excited State Potential Energy Surfaces of Polyenes and Protonated Schiff Bases
  14. Coupled-cluster and density functional theory studies of the electronic excitation spectra of trans-1,3-butadiene and trans-2-propeniminium
  15. A combined experimental and theoretical study on realizing and using laser controlled torsion of molecules
  16. The chemistry of the CuB site in cytochrome c oxidase and the importance of its unique His–Tyr bond
  17. Robust and Reliable Multilevel Minimization of the Kohn−Sham Energy
  18. Manipulating the Torsion of Molecules by Strong Laser Pulses
  19. A stepwise atomic, valence-molecular, and full-molecular optimisation of the Hartree–Fock/Kohn–Sham energy
  20. On the Strong Ring Currents in B20 and Neighboring Boron Toroids
  21. Exploring the Stability of Golden Fullerenes
  22. Torsional Barriers and Equilibrium Angle of Biphenyl: Reconciling Theory with Experiment
  23. Autoxidation of Conjugated Linoleic Acid Methyl Ester in the Presence of α‐Tocopherol: The Hydroperoxide Pathway
  24. 2D-3D transition of gold cluster anions resolved
  25. Nanosecond electron tunneling between the hemes in cytochrome bo 3
  26. Charge parameterization of the metal centers in cytochrome c oxidase
  27. Arsole Aromaticity Revisited
  28. Sphere Currents of Buckminsterfullerene
  29. Sphere Currents of Buckminsterfullerene
  30. Au32: A 24‐Carat Golden Fullerene
  31. Au32: A 24‐Carat Golden Fullerene
  32. Spin and charge distribution in iron porphyrin models: A coupled cluster and density-functional study
  33. Properties of WAu12
  34. The importance of being tetrahedral: the cadmium pyramids CdN; N = 4, 10, 20, 35 and 56
  35. (Z)-1-Aryl-1-haloalkenes as Intermediates in the Vilsmeier Haloformylation of Aryl Ketones
  36. The Spin Distribution in Low-Spin Iron Porphyrins
  37. Change in electron and spin density upon electron transfer to haem