All Stories

  1. Rational Design of a Highly Potent and Selective Peptide Inhibitor of PACE4 by Salt Bridge Interaction with D160 at Position P3
  2. Simulation of Small Molecules Permeation Through Polymer Matrix
  3. Unveiling the impact of regioisomerism defects in the glass transition temperature of PVDF by the mean of the activation energy
  4. Unraveling the interplay between hydrogen bonding and rotational energy barrier to fine-tune the properties of triazine molecular glasses
  5. ChemInform Abstract: Regio- and Stereoselective Synthesis of Spiropyrrolizidines and Piperazines Through Azomethine Ylide Cycloaddition Reaction.
  6. Heterogeneous character of supercritical water at 400 °C and different densities unveiled by simulation
  7. Regio- and Stereoselective Synthesis of Spiropyrrolizidines and Piperazines through Azomethine Ylide Cycloaddition Reaction
  8. ChemInform Abstract: Synthesis of Novel Dispiropyrrolothiazoles by Three-Component 1,3-Dipolar Cycloaddition and Evaluation of Their Antimycobacterial Activity.
  9. A strategic approach to the synthesis of functionalized spirooxindole pyrrolidine derivatives: in vitro antibacterial, antifungal, antimalarial and antitubercular studies
  10. A new comonomer design for enhancing the pH-triggered LCST shift of thermosensitive polymers
  11. Molecular Simulation of Fluoropolymers
  12. Structure and dynamics of water confined in a polyamide reverse-osmosis membrane: A molecular-simulation study
  13. Inside Cover: Supramolecular Complexes of Multivalent Cholesterol-Containing Polymers to Solubilize Carbon Nanotubes in Apolar Organic Solvents (Chem. Asian J. 5/2014)
  14. New Insights into the Thermal Stability of the Smectic C Phase
  15. Supramolecular Complexes of Multivalent Cholesterol-Containing Polymers to Solubilize Carbon Nanotubes in Apolar Organic Solvents
  16. 7. Theoretical tools for designing microscopic to macroscopic properties of functional materials
  17. Synthesis of novel dispiropyrrolothiazoles by three-component 1,3-dipolar cycloaddition and evaluation of their antimycobacterial activity
  18. Luminescent P-Chirogenic Copper Clusters
  19. Change in morphology of fuel cell membranes under shearing
  20. Heads vs. tails: a double-sided study of the influence of substituents on the glass-forming ability and stability of aminotriazine molecular glasses
  21. Functionalization of molecular glasses: effect on the glass transition temperature
  22. The importance of the amide configuration in the gelation process and topochemical polymerization of phenylacetylene macrocycles
  23. One ring to rule them all: effect of aryl substitution on glass-forming ability in mexylaminotriazine molecular glasses
  24. Atomistic simulations of vinyl polymers
  25. Molecular modeling assisted design of new monomers utilized in fuel cell proton exchange membranes
  26. Theoretical Design of the Molecular Structure of Bent-Core Mesogens with Large Second-Order Nonlinear Optical Properties.
  27. Characterization of the telomerization reaction path for vinylidene fluoride with ĊCl3radicals
  28. Melting of polymernanocrystals: a comparison between experiments and simulation
  29. Molecular Dynamics Simulation of the SmC Phase
  30. Simulated infrared spectra of triflic acid during proton dissociation
  31. Teaching Polymer Chemistry: Revisiting the Syllabus
  32. Investigation of the Relationship Between the Molecular Structure and the Thermal Stabilization of the Smectic C Phase in Four Series of Calamitic Smectogens
  33. Synthesis and characterization of a new ethynyl-bridged C60 derivative bearing a diketopyrrolopyrrole moiety
  34. Macromol. Theory Simul. 4/2011
  35. Effect of the Molar Volume on the Elastic Properties of Vinylic Polymers: A Static Molecular Modeling Approach
  36. Ethynyl-bridged fullerene derivatives: effect of the secondary group on electronic properties
  37. Heat capacities of both PMMA stereomers: Comparison between atomistic simulation and experimental data
  38. Phase transition and morphology of polydispersed ABA′ triblock copolymers determined by continuous and discrete simulations
  39. Study of the influence of ester orientation on the thermal stability of the smectic C phase: Simulation investigation
  40. Study of the influence of ester orientation on the thermal stability of the smectic C phase: experimental investigation
  41. Multi-scale Approach to the Design of Ferroelectric Liquid Crystals for NLO Applications
  42. The Vogel−Fulcher−Tamman Equation Investigated by Atomistic Simulation with Regard to the Adam−Gibbs Model
  43. Generation, Characterization, and Electrochemical Behavior of the Palladium–Hydride Cluster [Pd3(dppm)3(μ3-CO)(μ3-H)]+ (dppm=Bis(diphenylphosphinomethane)
  44. Theoretical design of sulfinate-based ferroelectric liquid crystals displaying second-order nonlinear optical properties
  45. Glass transition of polymers: Atomistic simulation versus experiments
  46. Unexpected Reaction of the Unsaturated Cluster Host and Catalyst [Pd3(μ3-CO)(dppm)3]2+ with the Hydroxide Ion: Spectroscopic and Kinetic Evidence of an Inner-Sphere Mechanism
  47. How Can Azobenzene Block Copolymer Vesicles Be Dissociated and Reformed by Light?
  48. Liquid crystal molecules with an enyne rigid core
  49. Glass transition phenomena observed in stereoregular PMMAs using molecular modeling
  50. Cooperativity in stereoregular PMMAs observed by molecular simulation
  51. Towards a new class of ferroelectric liquid crystal molecules for nonlinear optical applications
  52. Energetic analysis of the two PMMA chain tacticities and PMA through molecular dynamics simulations
  53. Molecular modeling of the glass transition of stereoregular PMMAs
  54. Local Dynamics of Stereoregular PMMAs Using Molecular Simulation
  55. Tacticity induced molecular microstructure dependence of the configurational properties of metallocene-synthesized polypropylenes
  56. MOLECULAR MODELING OF POLYMER-CHAIN TACTICITY
  57. Determination of the polymer tacticity from calculation of infrared spectra based on classical molecular simulations
  58. Comparison between the glass transition temperatures of the two PMMA tacticities: A molecular dynamics simulation point of view
  59. Infrared absorption spectra of polymers from classical molecular simulation
  60. Epitaxial Crystallization in Mixtures of Optically Active Polyesters
  61. Pyridinium salt liquid crystals Effect of mesogen extension and alkyl chain length
  62. Ferroelectric Liquid Crystals with a Tolane Rigid Core and an Optically Active Alkyl Sulfinate Group: Synthesis, Characterization, Molecular Modeling, and Stereochemical Investigations
  63. Synthesis and properties of new ferroelectric liquid-crystalline compounds having a tolane rigid core and an optically active alkyl sulphinate group
  64. Acetylenic and diacetylenic liquid-crystalline monomers: towards ordered conjugated polymers
  65. Chapter 11. Molecular Simulation of Fluorinated Telomer and Polymers