All Stories

  1. Xenon Diffusion in Ionic Liquids with Blurred Nanodomain Separation
  2. TD-DFT Prediction of the Intermolecular Charge-Transfer UV-Vis Spectra of Viologen Salts in Solution
  3. Liquid–Liquid Phase Separation of Viologen Bistriflimide/Benzene Mixtures: Role of the Dual Ionic and Organic Nature of Ionic Liquids
  4. Xenon Dynamics in Ionic Liquids: A Combined NMR and MD Simulation Study
  5. Computational NMR Spectroscopy of Ionic Liquids: [C4C1im]Cl/Water Mixtures
  6. Comparison of the Ionic Liquid Crystal Phase of [C12C1im][BF4] and [C12C1im]Cl by Atomistic MD Simulations
  7. Influence of the ion size on the stability of the smectic phase of ionic liquid crystals
  8. One-bond 1 J (15 N─19 F) spin-spin coupling constants of cationic fluorinating reagents: Insights from DFT calculations
  9. Special Issue Editorial: Ionic Liquid Crystals
  10. The 125Te Chemical Shift of Diphenyl Ditelluride: Chasing Conformers over a Flat Energy Surface
  11. A coarse-grained model of ionic liquid crystals: the effect of stoichiometry on the stability of the ionic nematic phase
  12. A combined LX-NMR and molecular dynamics investigation of the bulk and local structure of ionic liquid crystals
  13. Mesomorphic and electrooptical properties of viologens based on non-symmetric alkyl/polyfluoroalkyl functionalization and on an oxadiazolyl-extended bent core
  14. “Through-Space” Relativistic Effects on NMR Chemical Shifts of Pyridinium Halide Ionic Liquids
  15. New Sulfur-Containing Polyarsenicals from the New Caledonian Sponge Echinochalina bargibanti
  16. Comparison of the Mesomorphic Behaviour of 1:1 and 1:2 Mixtures of Charged Gay-Berne GB(4.4,20.0,1,1) and Lennard-Jones Particles
  17. New Sulfur-Containing Polyarsenicals from the New Caledonian sponge Echinochalina bargibanti
  18. 31P and 195Pt solid-state NMR and DFT studies on platinum(i) and platinum(ii) complexes
  19. Aggregation behavior of dihexadecylviologen bistriflimide ionic liquid crystal in different solvents: influence of polarity and concentration
  20. Ion pairing in 1-butyl-3-methylpyridinium halide ionic liquids studied using NMR and DFT calculations
  21. Metastable State during Melting and Solid–Solid Phase Transition of [CnMim][NO3] (n = 4–12) Ionic Liquids by Molecular Dynamics Simulation
  22. An ultrathin suspended hydrophobic porous membrane for high-efficiency water desalination
  23. MD simulations of mixtures of charged Gay-Berne and Lennard-Jones particles as models of ionic liquid crystals
  24. Tuning Coulombic interactions to stabilize nematic and smectic ionic liquid crystal phases in mixtures of charged soft ellipsoids and spheres
  25. DFT calculation of NMR δ( 113 Cd) in cadmium complexes
  26. Role of the Electrostatic Interactions in the Stabilization of Ionic Liquid Crystals: Insights from Coarse-Grained MD Simulations of an Imidazolium Model
  27. Effect of Ion Rigidity on Physical Properties of Ionic Liquids Studied by Molecular Dynamics Simulation
  28. Uncovering Intramolecular π-Type Hydrogen Bonds in Solution by NMR Spectroscopy and DFT Calculations
  29. Ionic liquid crystals based on viologen dimers: tuning the mesomorphism by varying the conformational freedom of the ionic layer
  30. Distribution and Dynamic Properties of Xenon Dissolved in the Ionic Smectic Phase of [C16mim][NO3]: MD Simulation and Theoretical Model
  31. Fully Atomistic Simulations of the Ionic Liquid Crystal [C16mim][NO3]: Orientational Order Parameters and Voids Distribution
  32. Four-Component Relativistic DFT Calculations of 13 C Chemical Shifts of Halogenated Natural Substances
  33. MD simulation of xenon in ionic liquids: Disentangling the cationic and anionic cage effects on the structural and dynamic properties
  34. ChemInform Abstract: Addressing the Stereochemistry of Complex Organic Molecules by Density Functional Theory-NMR
  35. Insights on the Isotropic-to-Smectic A Transition in Ionic Liquid Crystals from Coarse-Grained Molecular Dynamics Simulations: The Role of Microphase Segregation
  36. Zero-field nuclear magnetic resonance spectroscopy of viscous liquids
  37. Addressing the stereochemistry of complex organic molecules by density functional theory-NMR
  38. Understanding Cage Effects in Imidazolium Ionic Liquids by129Xe NMR: MD Simulations and Relativistic DFT Calculations
  39. Computational Modeling of Sensing Membranes and Supramolecular Interactions
  40. Viologen-based ionic liquid crystals: induction of a smectic A phase by dimerisation
  41. Computational19F NMR. 2. Organic compounds
  42. An experimental and theoretical study of the mechanism of cleavage of an RNA-model phosphate diester by mononuclear Zn(II) complexes
  43. Reactivity of Auranofin with Selenols and Thiols - Implications for the Anticancer Activity of Gold(I) Compounds
  44. Effect of the Chain Length on the Structure of Ionic Liquids: from Spatial Heterogeneity to Ionic Liquid Crystals
  45. Spectroscopic signatures of the carbon buckyonions C60@C180 and C60@C240: a dispersion-corrected DFT study
  46. Diffusion mechanisms in smectic ionic liquid crystals: insights from coarse-grained MD simulations
  47. A DFT study of the vicinal 3J(119Sn,13C) and 3J(119Sn,1H) coupling constants in trimethyl- and chlorodimethylstannyl propanoates
  48. Erratum to: Computational 19F NMR. 1. General features
  49. Observation of scalar nuclear spin–spin coupling in van der Waals complexes
  50. Understanding the Extraordinary Deshielding of 129Xe in a Permetallated Cryptophane by Relativistic DFT
  51. Computational 19F NMR. 1. General features
  52. Computational 19F NMR. 1. General features
  53. Thermal behaviour and electrochemical properties of bis(trifluoromethanesulfonyl)amide and dodecatungstosilicate viologen dimers
  54. Oxadiazolyl-pyridines and perfluoroalkyl-carboxylic acids as building blocks for protic ionic liquids: crossing the thin line between ionic and hydrogen bonded materials
  55. Ionic Liquid Crystals
  56. MD simulation of the mesomorphic behaviour of 1-hexadecyl-3-methylimidazolium nitrate: assessment of the performance of a coarse-grained force field
  57. Bulky melamine‐based Zn‐porphyrin tweezer as a CD probe of molecular chirality
  58. Addressing the Stereochemistry of Complex Organic Molecules by Density Functional Theory-NMR: Vannusal B in Retrospective
  59. Relativistic DFT calculations of the NMR properties and reactivity of transition metal methane σ-complexes: insights on C–H bond activation
  60. DFT study of the interaction free energy of π–π complexes of fullerenes with buckybowls and viologen dimers
  61. Differential Solvation Free Energies of Oxonium and Ammonium Ions: Insights from Quantum Chemical Calculations
  62. A DFT study of the Karplus-type dependence of vicinal 3J(Sn–C-X-C), X=N,O,S, in organotin(iv) compounds: application to conformationally flexible systems
  63. Preferential solvation of glucose and talose in water–acetonitrile mixtures: a molecular dynamics simulation study
  64. Melamine-Bridged Bis(porphyrin-ZnII) Receptors: Molecular Recognition Properties
  65. Insights on Nuclease Mechanism: The Role of Proximal Ammonium Group on Phosphate Esters Cleavage
  66. Karplus-Type Dependence of Vicinal119Sn-13C and119Sn-1H Spin-Spin Couplings in Organotin(IV) Derivatives: A DFT Study
  67. Effect of a structural modification of the bipyridinium core on the phase behaviour of viologen-based bistriflimide salts
  68. Can Two Molecules Have the Same NMR Spectrum? Hexacyclinol Revisited
  69. Effect of asymmetric substitution on the mesomorphic behaviour of low-melting viologen salts of bis(trifluoromethanesulfonyl)amide
  70. Aggregation Behavior of Octyl Viologen Di[bis(trifluoromethanesulfonyl)amide] in Nonpolar Solvents
  71. Computational NMR Spectroscopy of Organoarsenicals and the Natural Polyarsenic Compound Arsenicin A
  72. Ion-Pairing of Octyl Viologen Diiodide in Low-Polar Solvents: An Experimental and Computational Study
  73. DFT Calculation of1J(119Sn,13C) and2J(119Sn,1H) Coupling Constants in Di- and Trimethyltin(IV) Compounds
  74. ChemInform Abstract: Computational NMR Spectroscopy: Reversing the Information Flow
  75. Predicting the NMR spectra of nucleotides by DFT calculations: cyclic uridine monophosphate
  76. Formylation of activated arenes by phenyl formate: implications for the mechanism of the Fries rearrangement of aryl formates
  77. Prediction of the1H and13C NMR Spectra of α-d-Glucose in Water by DFT Methods and MD Simulations
  78. Metal-Mediated J Coupling in DNA Base Pairs:  Relativistic DFT Predictions
  79. Computing the1H NMR Spectrum of a Bulk Ionic Liquid from Snapshots of Car–Parrinello Molecular Dynamics Simulations
  80. Computer simulation of diffusion coefficients of the room-temperature ionic liquid [bmim][BF4]: Problems with classical simulation techniques
  81. Mimicking Enzymes: Cooperation between Organic Functional Groups and Metal Ions in the Cleavage of Phosphate Diesters
  82. Computational NMR spectroscopy: reversing the information flow
  83. Fries Rearrangement of Aryl Formates:  A Mechanistic Study by Means of1H,2H, and11B NMR Spectroscopy and DFT Calculations
  84. Structure ofD-ribonic acid-dimethyltin(IV) in coordinating solvents: an experimental and DFT119Sn NMR study
  85. Computing the NMR Spectrum of a Bulk Ionic Liquid Phase by QM/MM Methods
  86. Turning optical chemosensors into optodes: a quantum chemical and experimental case-study
  87. Toward the Complete Prediction of the 1H and 13C NMR Spectra of Complex Organic Molecules by DFT Methods: Application to Natural Substances
  88. NMR Techniques for the Investigation of Solvation Phenomena and Noncovalent Interactions
  89. Relativistic DFT Calculation of 119Sn Chemical Shifts and Coupling Constants in Tin Compounds
  90. NMR techniques for the investigation of solvation phenomena and non-covalent interactions
  91. Solvation of Tetraalkylammonium Chlorides in Acetonitrile-Water Mixtures: Mass Spectrometry and Molecular Dynamics Simulations
  92. Calculation of NMR Parameters in Van Der Waals Complexes Involving Organic Systems and Xenon
  93. 103Rh NMR Chemical Shifts in Organometallic Complexes: A Combined Experimental and Density Functional Study
  94. Calculation of NMR parameters in van der Waals complexes involving organic systems and xenon
  95. Fries Rearrangement of Aryl Formates Promoted by BCl3. Mechanistic Evidence from 11B NMR Spectra and DFT Calculations
  96. Preferential Solvation and Self-Association in Alcohol−Acetonitrile Mixtures Observed through Mass Spectrometric Analysis of Clusters:  Influence of Alkyl Chain Length
  97. Predicting13C NMR Spectra by DFT Calculations
  98. Through-Space Spin-Spin Coupling In Acetylenic Systems. Ab Initio and DFT Calculations
  99. DFT Study of the NMR Properties of Xenon in Covalent Compounds and van der Waals Complexes—Implications for the Use of 129Xe as a Molecular Probe
  100. A Pairwise Additive Potential for the Elastic Interaction Energy of a Chiral Nematic
  101. Through-Space Spin–Spin Coupling in van der Waals Dimers and CH/π Interacting Systems. An Ab Initio and DFT Study
  102. Cover Picture: Chem. Eur. J. 9/2002
  103. Shear-induced structural changes of a smectic-Aphase: A computer simulation study
  104. Capillary Electrophoresis, ROESY NMR and Molecular Modelling Study of the Inclusion Complex β-Cyclodextrin/Lipoic Acid
  105. DFT Calculation of Intermolecular Nuclear Spin-Spin Coupling in van der Waals Dimers
  106. DFT Calculation of Intermolecular Nuclear Spin-Spin Coupling in van der Waals Dimers
  107. Monte Carlo lattice simulations of the elastic behaviour of nematic liquid crystals
  108. Computer simulation studies of anisotropic systems. XXXII. Field-induction of a smectic A phase in a Gay–Berne mesogen
  109. Interpretation of Transient Stokes Shift Experiments in Liquid Crystals
  110. Cage Effects in the Orientational Dynamics of a Gay-Berne Mesogen
  112. A diffusive model for interpreting solvation dynamics in isotropic and ordered liquid phases
  113. Solvation dynamics of Coumarin 503 in the liquid-crystal mixture ZLI 1167
  114. Time resolved fluorescence of N,N-dimethylaminobenzonitrile in glycerol triacetate: experimental results and model interpretation
  115. Theoretical model of photoinduced intramolecular charge transfer processes
  116. Simulated Time Resolved Fluorescence in Ordered Phases
  117. Time-resolved fluorescence of intramolecular charge-transfer systems: experimental results and theoretical predictions
  118. Approximate description of Stokes shifts in ICT fluorescence emission
  119. Orientational Dynamics in the Isotropic Phase of a Nematic Mixture: Subpicosecond Time Resolved Optical Kerr Effect Experiments on ZLI-1167 Liquid Crystal