All Stories

  1. Intermolecular interactions in crystals of small unsubstituted cyclic ethers and substituted epoxides
  2. CrystalExplorermodel energies and energy frameworks: extension to metal coordination compounds, organic salts, solvates and open-shell systems
  3. Robert Farrell Stewart (1936–2015)
  4. Electrostatic complementarity in pseudoreceptor modeling based on drug molecule crystal structures: the case of loxistatin acid (E64c)
  5. Energy frameworks: insights into interaction anisotropy and the mechanical properties of molecular crystals
  6. Accurate and Efficient Model Energies for Exploring Intermolecular Interactions in Molecular Crystals
  7. Host Perturbation in a β-Hydroquinone Clathrate Studied by Combined X-ray/Neutron Charge-Density Analysis: Implications for Molecular Inclusion in Supramolecular Entities
  8. Molecular Imprisonment: Host Response to Guest Location, Orientation, and Dynamics in Clathrates of Dianin’s Compound
  9. Visualizing Lithium-Ion Migration Pathways in Battery Materials
  10. Direct Evidence of Cation Disorder in Thermoelectric Lead Chalcogenides PbTe and PbS
  11. Molecules in crystals
  12. Bonded Radii and the Contraction of the Electron Density of the Oxygen Atom by Bonded Interactions
  13. Simulations of Guest Transport in Clathrates of Dianin’s Compound and Hydroquinone
  14. Application of Atomic Hirshfeld Surface Analysis to Intermetallic Systems: Is Mn in Cubic CeMnNi 4 a Thermoelectric Rattler atom?
  15. Supramolecular polymorphism of the 1 : 1 molecular salt (adamantane-1-carboxylate-3,5,7-tricarboxylic acid)·(hexamethylenetetraminium). A “failed” crystal engineering attempt
  16. Computational study of methyl group dynamics in the hydroquinoneclathrate of acetonitrile
  17. Crystal structure and chemical bonding of the intermetallic Zintl phase Yb11AlSb9
  18. Supramolecular interactions between hexabromoethane and cyclopentadienyl ruthenium bromides: Halogen bonding or electrostatic organisation?
  19. Crystal packing in the 2-R,4-oxo-[1,3-a/b]-naphthodioxanes – Hirshfeld surface analysis and melting point correlation
  20. Seemingly simple group 8 cyclopentadienyl dicarbonyl metal halides: From little things, interesting things grow
  21. Mechanism of Concerted Hydrogen Bond Reorientation in Clathrates of Dianin’s Compound and Hydroquinone
  22. Multi-temperature Synchrotron Powder X-ray Diffraction Study and Hirshfeld Surface Analysis of Chemical Bonding in the Thermoelectric Zintl Phase Yb 14 MnSb 11
  23. Intermolecular Interactions and Electrostatic Properties of the β-Hydroquinone Apohost: Implications for Supramolecular Chemistry
  24. Temperature-dependent crystal structure of the isopropanol clathrate of Dianin's compound
  25. Visualisation and characterisation of voids in crystalline materials
  26. Charge Densities and Crystal Engineering
  27. Synthesis, Crystal Structure, Atomic Hirshfeld Surfaces, and Physical Properties of Hexagonal CeMnNi4
  28. Molecular dynamics simulations of structure and dynamics of organic molecular crystals
  29. Three new co-crystals of hydroquinone: crystal structures and Hirshfeld surface analysis of intermolecular interactions
  30. Physical and crystallographic characterisation of the mGlu5 antagonist MTEP and its monohydrochloride
  31. Variable Intercalation of Calcium Ions in Bilayers of Partially Deprotonated p -Phosphonic Acid Calix[4]arene
  32. Effects of Weak Intermolecular Interactions on the Molecular Isomerism of Tricobalt Metal Chains
  33. Refractive indices for molecular crystals from the response of X-ray constrained Hartree–Fock wavefunctions
  34. Proton switching of polarity in metalloamphiphile crystals
  35. Hirshfeld surface analysis
  36. Estimated H-atom anisotropic displacement parameters: a comparison between different methods and with neutron diffraction results
  37. Polymorphism in 3-methyl-4-methoxy-4′-nitrostilbene (MMONS), a highly active NLO material
  38. Analysis of the compression of molecular crystal structures using Hirshfeld surfaces
  39. Electrostatic potentials mapped on Hirshfeld surfaces provide direct insight into intermolecular interactions in crystals
  40. Dipole Moment Enhancement in Molecular Crystals from X-ray Diffraction Data
  41. The Quantum Theory of Atoms in Molecules. From Solid State to DNA and Drug Design. Edited by Chérif F. Matta and Russell J. Boyd.
  42. The use of dipole lattice sums to estimate electric fields and dipole moment enhancement in molecular crystals
  43. Controlling the Confinement and Alignment of Fullerene C70 inpara-Substituted Calix[5]arenes
  44. Comparison of Polymorphic Molecular Crystal Structures through Hirshfeld Surface Analysis
  45. Comment onOn the calculation of the electrostatic potential, electric field and electric field gradient from the aspherical pseudoatom modelby Volkov, King, Coppens & Farrugia (2006)
  46. Towards quantitative analysis of intermolecular interactions with Hirshfeld surfaces
  47. Comparing entire crystal structures: structural genetic fingerprinting
  48. Solvent inclusion in the structural voids of form II carbamazepine: single-crystal X-ray diffraction, NMR spectroscopy and Hirshfeld surface analysis
  49. Variable temperature Hirshfeld surface analysis of interdigitated calix[6]arene bearing O-alkyl C18 linear chains
  50. Effective molecular polarizabilities and crystal refractive indices estimated from x-ray diffraction data
  51. Invariom-model refinement ofL-valinol
  52. Anisotropic displacement parameters for H atoms using an ONIOM approach
  53. Reassessment of Large Dipole Moment Enhancements in Crystals:  A Detailed Experimental and Theoretical Charge Density Analysis of 2-Methyl-4-nitroaniline
  54. Dipole and quadrupole moments of molecules in crystals: A novel approach based on integration over Hirshfeld surfaces
  55. Electric field-derived point charges to mimic the electrostatics in molecular crystals
  56. The use of the promolecular charge density to approximate the penetration contribution to intermolecular electrostatic energies
  57. Novel tools for visualizing and exploring intermolecular interactions in molecular crystals
  58. Charge density analysis of two polymorphs of antimony(iii) oxide
  59. Electron Distribution and Molecular Motion in Crystalline Benzene: An Accurate Experimental Study Combining CCD X-ray Data on C6H6 with Multitemperature Neutron-Diffraction Results on C6D6
  60. Fingerprinting intermolecular interactions in molecular crystals
  61. Basis set choice and basis set superposition error (BSSE) in periodic Hartree–Fock calculations on molecular crystals
  62. Contracted basis sets for electrical property calculations derived from Second-order Møller-Plesset theory atomic natural orbitals
  63. Molecular surfaces from the promolecule: A comparison with Hartree–Fock ab initio electron density surfaces
  64. An ab initio study of vibrational corrections to the electrical properties of ethylene
  65. An ab initio study of vibrational corrections to the electrical properties of ethane
  66. Anab initiostudy of vibrational corrections to the electrical properties of the fluoromethanes: CH3F, CH2F2, CHF3and CF4
  67. An ab initio study of vibrational corrections to the electrical properties of the fluoromethanes: CH 3 F, CH 2 F 3 , CHF 3 and CF 4
  68. Molecular surfaces from the promolecule: A comparison with Hartree-Fockab initio electron density surfaces
  69. Hydrogen bond energetics from topological analysis of experimental electron densities: Recognising the importance of the promolecule
  70. Influence of intermolecular interactions on multipole-refined electron densities
  71. Hirshfeld Surfaces: A New Tool for Visualising and Exploring Molecular Crystals
  72. Chapter 5. Charge densities from X-ray diffraction data
  73. Visualising intermolecular interactions in crystals: naphthalene vs. terephthalic acid
  74. A novel definition of a molecule in a crystal
  75. An ab initio study of vibrational corrections to the electrical properties of the second-row hydrides
  76. An ab initio study of vibrational corrections to the electrical properties of the second-row hydrides
  77. Accurateab initiostudy of acetylene Vibrational and rotational corrections to electrical properties
  78. Potential derived charges using a geodesic point selection scheme
  79. Vibrational averaging of electrical properties
  80. The determination of electric field gradients from X-ray diffraction data
  81. Accurate prediction of static dipole polarizabilities with moderately sized basis sets
  82. Chapter 6. Charge densities from X-ray diffraction data
  83. Ab initio cluster calculations of the electron density and electric field gradient in corundum
  84. Anisotropic molecular polarizabilities, dipole moments, and quadrupole moments of (CH2)2X, (CH3)2X, and C4H4X (X = O, S, Se). Comparison of experimental results and ab initio calculations
  85. Time‐dependent Hartree–Fock second‐order molecular properties with a moderately sized basis set. II. Dispersion coefficients
  86. Time‐dependent Hartree–Fock second‐order molecular properties with a moderately sized basis set. I. The frequency dependence of the dipole polarizability
  87. Accurate prediction of static dipole polarizabilities with moderately sized basis sets
  88. Ab initio SCF and MP2 calculations of the frequency dependence of the polarizability of cyclohexane
  89. Electrostatic potential in dehydrated zeolite NaA from low-resolution x-ray diffraction data
  90. A simple quantitative model of hydrogen bonding: application to more complex systems
  91. Atom–atom potentials via electron gas theory
  92. A simple quantitative model of hydrogen bonding
  93. Charge Density Distributions
  94. Ectrostatic Potentials in Crystals