All Stories

  1. Mechanical Activation of Forbidden Photoreactivity in Oxa-di-π-methane Rearrangement
  2. Design of Improved Molecular Solar‐Thermal Systems by Mechanochemistry: The Case of Azobenzene
  3. Thermal and Mechanochemical Tuning of the Porphyrin Singlet-Triplet Gap for Selective Energy Transfer Processes: A Molecular Dynamics Approach
  4. A theory for the substituent effect in chemistry
  5. How mechanical forces can modulate the metal affinity and selectivity of metal binding sites in proteins
  6. Mechanochemical Improvement of Norbornadiene-Based Molecular Solar–Thermal Systems Performance
  7. Photoreactivity Control Mediated by Molecular Force Probes in Stilbene
  8. C–H Functionalization of BN-Aromatics Promoted by Addition of Organolithium Compounds to the Boron Atom
  9. Molecular Switching by Electron Holes
  10. How Do Methyl Groups Enhance the Triplet Chemiexcitation Yield of Dioxetane?
  11. Synthesis, Optical Properties, and Regioselective Functionalization of 4a-Aza-10a-boraphenanthrene
  12. Optomechanical Control of Quantum Yield in Trans -Cis Ultrafast Photoisomerization of a Retinal Chromophore Model
  13. Optomechanical Control of Quantum Yield in Trans -Cis Ultrafast Photoisomerization of a Retinal Chromophore Model
  14. Mechanochemical Tuning of Pyrene Absorption Spectrum Using Force Probes
  15. Study of Model Systems for Bilirubin and Bilin Chromophores: Determination and Modification of Thermal and Photochemical Properties
  16. Probing the Photodynamics of Rhodopsins with Reduced Retinal Chromophores
  17. A biomimetic molecular switch at work: coupling photoisomerization dynamics to peptide structural rearrangement
  18. Molcas8: New capabilities for multiconfigurational quantum chemical calculations across the periodic table
  19. Mechanical Forces Alter Conical Intersections Topology
  20. Hydantoin-Based Molecular Photoswitches
  21. Directionality of Double-Bond Photoisomerization Dynamics Induced by a Single Stereogenic Center
  22. Tuning molecular excitation energy with external forces
  23. Shape of Multireference, Equation-of-Motion Coupled-Cluster, and Density Functional Theory Potential Energy Surfaces at a Conical Intersection
  24. Definition and determination of the triplet-triplet energy transfer reaction coordinate
  25. Toward an Optomechanical Control of Photoswitches by Tuning Their Spectroscopical Properties: Structural and Dynamical Insights into Azobenzene
  26. Chiral Hydrogen Bond Environment Providing Unidirectional Rotation in Photoactive Molecular Motors
  27. E/Z Photochemical switches: syntheses, properties and applications
  28. Structural Substituent Effect in the Excitation Energy of a Chromophore: Quantitative Determination and Application to S-Nitrosothiols
  29. Modulating Nitric Oxide Release by S-Nitrosothiol Photocleavage: Mechanism and Substituent Effects
  30. Photostability Mechanisms in Human γB-Crystallin: Role of the Tyrosine Corner Unveiled by Quantum Mechanics and Hybrid Quantum Mechanics/Molecular Mechanics Methodologies
  31. On the mechanism of the photocyclization of azadienes
  32. Thermodynamic, Kinetic, and Mechanistic Study of Oxygen Atom Transfer from Mesityl Nitrile Oxide to Phosphines and to a Terminal Metal Phosphido Complex
  33. The Ultrafast Photoisomerizations of Rhodopsin and Bathorhodopsin Are Modulated by Bond Length Alternation and HOOP Driven Electronic Effects
  34. Unusual Approach to 3-Aryl-2-aminopyridines through a Radical Mechanism: Synthesis and Theoretical Rationale from Quantum Mechanical Calculations
  35. First principles study of photostability within hydrogen-bonded amino acids
  36. Trapping Unstable Terminal M−O Multiple Bonds of Monocyclopentadienyl Niobium and Tantalum Complexes with Lewis Acids
  37. Modeling, Preparation, and Characterization of a Dipole Moment Switch Driven byZ/EPhotoisomerization
  38. Photoinduced Proton Transfer as a Possible Mechanism for Highly Efficient Excited-State Deactivation in Proteins
  39. Regioselective Synthesis of 1,2- and 1,3-Di(silylamido)cyclopentadienyl Zirconium Complexes
  40. Theoretical Study on the Mechanism and Regioselectivity of the Macromolecular Substitution Reactions of [NPCl2]n with Bifunctional Nucleophiles by a Combination of Quantum Mechanical and Molecular Dynamics Calculations
  41. Photochemistry of hydrogen-bonded aromatic pairs: Quantum dynamical calculations for the pyrrole–pyridine complex
  42. Relationship between the Excited State Relaxation Paths of Rhodopsin and Isorhodopsin
  43. Olefin isomerisation versus hydrozirconation: a case of a stable β-hydrogen-containing Zr-alkyl derivative
  44. Fluorescence Emission Anisotropy Coupled to an Electrochemical System:  Study of Exciton Dynamics in Conjugated Polymers
  45. Photoinduced Electron and Proton Transfer in the Hydrogen-Bonded Pyridine−Pyrrole System
  46. Tracking the excited-state time evolution of the visual pigment with multiconfigurational quantum chemistry
  47. The Role of the Intersection Space in the Photochemistry of Tricyclo[,6]octa-3,7-diene
  48. New Computational Approaches in the Study of Nonvertical Triplet Energy Transfer
  49. The Role of Intersection Space Segments in Photochemical Reactions
  50. Alkylmono(cyclopentadienyl)titanium Complexes Containing the 2,2′‐Methylenebis(6‐ tert ‐butyl‐4‐methylphenoxido) Ligand – Studies on the Nature of the Catalytic Species Present in α‐Olefin Polymerisation Processes
  51. Correlated MO Study of the Low-Barrier Intramolecular Motions in Donor−Acceptor Ethenes
  52. Carbon Dioxide Activation Assisted by a Bis(chlorodimethylsilyl)cyclopentadienyl Titanium Compound
  53. A new algorithm for predicting triplet-triplet energy-transfer activated complex coordinate in terms of accurate potential-energy surfaces
  54. Intramolecular Triplet−Triplet Energy Transfer in Oxa- and Aza-di-π-methane Photosensitized Systems
  55. Trapping Unstable Terminal Ta−O Multiple Bonds of Monocyclopentadienyl Tantalum Complexes with a Lewis Acid
  56. Triplet versus Singlet Photoreaction Mechanism in the Barrelene Di-π-methane Rearrangement
  57. A theory ofnonverticaltriplet energy transfer in terms of accurate potential energy surfaces: The transfer reaction from π,π* triplet donors to 1,3,5,7-cyclooctatetraene
  58. Theoretical Determination of the Singlet → Singlet and Singlet → Triplet Electronic Spectra, Lowest Ionization Potentials, and Electron Affinity of Cyclooctatetraene
  59. Monocyclopentadienyl and ansa-Monocyclopentadienylalkoxo Complexes of Titanium Containing the 2,2‘-Methylenebis(6-tert-butyl-4-methylphenoxo) Ligand. Synthesis, Characterization, and Polymerization Catalyst Behavior. Molecular Stru...
  60. Cyclooctatetraene Computational Photo- and Thermal Chemistry:  A Reactivity Model for Conjugated Hydrocarbons
  61. Role of bifurcation in the bond shifting of cyclooctatetraene
  62. Note on the theory of bifurcation of chemical reactions
  63. Ab Initio Based Exploration of the Potential Energy Surface for the Double Proton Transfer in the First Excited Singlet Electronic State of the 7-Azaindole Dimer
  64. The Valence Isomerization of Cyclooctatetraene to Semibullvalene
  65. Organic Thermochemistry at High ab Initio Levels. 3. A G3 Study of Cyclic Saturated and Unsaturated Hydrocarbons (Including Aromatics)
  66. Organic Thermochemistry at High ab Initio Levels. 1. A G2(MP2) and G2 Study of Cyclic Saturated and Unsaturated Hydrocarbons (Including Aromatics)
  67. Organic Thermochemistry at High ab Initio Levels. 2. Meeting the Challenge:  Standard Heats of Formation of Gaseous Norbornane, 2-Norbornene, 2,5-Norbornadiene, Cubane, and Adamantane at the G2 Level