All Stories

  1. A molecular thread for H-shaped [2]rotaxanes is investigated in aqueous environment.
  2. Supramolecular interactions into a pH- and Metal-Actuated Molecular Shuttle
  3. Optical and supramolecular properties of a light-activated anticancer drug for human skin melanomas
  4. Noble Gas Anions: An Overview of Strategies and Bonding Motifs
  5. Theoretical modeling of a barbituric-based molecular device over HPC computing infrastructures.
  6. Theoretical modeling of complex molecular machines in solution environments
  7. Noble gas hydrides: theoretical prediction of the first group of anionic species
  8. A light-powered molecular rotor is investigated by a QM/MM/C-PCM integrated approach
  9. Real time evolution of unprotected protonated galactosamine probed by IRMPD spectroscopy
  10. Spectroscopic Discrimination of Diastereomeric Complexes Involving an Axially Chiral Receptor
  11. Chloromethyl-oxirane and chloromethyl-thiirane in liquid phase: A joint experimental and quantum chemical study
  12. F429 Regulation of Tunnels in Cytochrome P450 2B4: A Top Down Study of Multiple Molecular Dynamics Simulations
  13. Boundary Condition Effects on the Dynamic and Electric Properties of Hydration Layers
  14. In SilicoStudy of Molecular-Engineered Nanodevices: A Lockable Light-Driven Motor in Dichloromethane Solution
  15. Neutral molecular shuttle in acetonitrile dilute solution investigated by molecular dynamics and density functional theory
  16. Oxygen Adsorption on β-Quartz Model Surfaces: Some Insights from Density Functional Theory Calculations and Semiclassical Time-Dependent Dynamics
  17. A Single-Site Mutation (F429H) Converts the Enzyme CYP 2B4 into a Heme Oxygenase: A QM/MM Study
  18. Solvatochromic shifts vs nanosolvation patterns: Uracil in water as a test case
  19. Dispersion energy effects on methane interaction within zeolite straight micropores: A computational investigation
  20. Conformational analysis and UV/Vis spectroscopic properties of a rotaxane-based molecular machine in acetonitrile dilute solution: when simulations meet experiments
  21. Computational Study on Compound I Redox-Active Species in Horseradish Peroxydase Enzyme: Conformational Fluctuations and Solvation Effects
  22. Solvent Effects on the Valence UV−Vis Absorption Spectra of Topotecan Anticancer Drug in Aqueous Solution at Room Temperature: A Nanoseconds Time-Scale TD-DFT/MD Computational Study
  23. Characterization of Electronic Properties in Complex Molecular Systems: Modeling of a Micropolarity Probe
  24. Photoabsorption spectra of a natural polyphenol compound for therapeutic applications: the protocatechuic acid in dilute water solution at room temperature
  25. A fast redox-induced switching mechanism in a conformationally controllable molecular thread in solution
  26. On the catalytic role of structural fluctuations in enzyme reactions: computational evidence on the formation of compound 0 in horseradish peroxidase
  27. Oxygen Adsorption on β-Cristobalite Polymorph: Ab Initio Modeling and Semiclassical Time-Dependent Dynamics†
  28. In Silico Characterization of a Fourfold Magnesium Organometallic Compound in PTCDA Thin Films
  29. Compound I in horseradish peroxidase enzyme: Magnetic state assessment by quadratric configuration interaction calculations
  30. The role of Arginine 38 in horseradish peroxidase enzyme revisited: A computational investigation
  31. UV−Vis Spectra of the Anticancer Campothecin Family Drugs in Aqueous Solution: Specific Spectroscopic Signatures Unraveled by a Combined Computational and Experimental Study
  32. Thermodynamic features and environmental effects in a two-states molecular device under strict electrochemical control
  33. STRUCTURAL AND ELECTRONIC PROPERTIES OF METAL-DOPED ORGANIC SEMICONDUCTORS
  34. Theoretical Modeling of Enzyme Reactions:  The Thermodynamics of Formation of Compound 0 in Horseradish Peroxidase
  35. Can a synthetic thread act as an electrochemically switchable molecular device?
  36. Theoretical Study of α-84 Phycocyanobilin Chromophore from the Thermophilic Cyanobacterium Synechococcus elongatus
  37. Quasi-One-Dimensional K-O Chain in PTCDA Thin Films: Evidence from First-Principles Calculations
  38. On the formation of Horseradish Peroxidase Compound I at high pH: New insights from ab initio molecular dynamics
  39. On the performance of gradient-corrected approximation functionals and polarizable continuum model in the study of 1,2,3-triazine in water
  40. Theoretical modeling of the valence UV spectra of 1,2,3-triazine and uracil in solution
  41. A theoretical study on the sugars' mutarotation: the epimerisation of 2-tetrahydropyranol catalysed by formamidine, benzamidine and by the 2-aminopyridine/2-iminopyridine tautomeric couple
  42. A density functional theory study of hexafluoropropene: low-lying singlet excited states and primary photodissociation channel
  43. A DFT Study of the Low-Lying Singlet Excited States of the All-Trans Peridinin in vacuo
  44. On the performance of time-dependent density functional theory and polarizable continuum model in the study of aqueous formaldehyde
  45. Conformational fluctuations and electronic properties in myoglobin
  46. Electronic properties of formaldehyde in water: a theoretical study