All Stories

  1. Metal–organic frameworks properties from hybrid density functional approximations
  2. Thermodynamic modelling of Mg(BH4)2
  3. Prediction Uncertainty of Density Functional Approximations for Properties of Crystals with Cubic Symmetry
  4. Metal–Organic Frameworks and Hybrid Materials: From Fundamentals to Applications
  5. Quantum mechanical predictions to elucidate the anisotropic elastic properties of zeolitic imidazolate frameworks: ZIF-4 vs. ZIF-zni
  6. Identifying the Role of Terahertz Vibrations in Metal-Organic Frameworks: From Gate-Opening Phenomenon to Shear-Driven Structural Destabilization
  7. Communication: A combined periodic density functional and incremental wave-function-based approach for the dispersion-accounting time-resolved dynamics of 4He nanodroplets on surfaces: 4He/graphene
  8. Investigation on the Decomposition Enthalpy of Novel Mixed Mg (1– x ) Zn x (BH 4 ) 2 Borohydrides by Means of Periodic DFT Calculations
  9. Carbon Dioxide Adsorption in Amine-Functionalized Mixed-Ligand Metal-Organic Frameworks of UiO-66 Topology
  10. Double-hybrid density-functional theory applied to molecular crystals
  11. Benchmarking dispersion and geometrical counterpoise corrections for cost-effective large-scale DFT calculations of water adsorption on graphene
  12. CRYSTAL14 : A program for the ab initio investigation of crystalline solids
  13. Oxalyl dihydrazide polymorphism: a periodic dispersion-corrected DFT and MP2 investigation
  14. Geometrical Correction for the Inter- and Intramolecular Basis Set Superposition Error in Periodic Density Functional Theory Calculations
  15. Fundamental Aspects of H2S Adsorption on CPO-27-Ni
  16. IR spectroscopy of crystalline polymers from ab initio calculations: Nylon 6,6
  17. Anisotropic displacement parameters for molecular crystals from periodic Hartree–Fock and density functional theory calculations
  18. Stability vs. reactivity: understanding the adsorption properties of Ni3(BTP)2 by experimental and computational methods
  19. Ab Initio Calculation of the Crystalline Structure and IR Spectrum of Polymers: Nylon 6 Polymorphs
  20. Exceptionally Low Shear Modulus in a Prototypical Imidazole-Based Metal-Organic Framework
  21. H2storage in isostructural UiO-67 and UiO-66 MOFs
  22. Theoretical and experimental characterization of pyrazolato-based Ni(ii) metal–organic frameworks
  23. Polarizability and charge density distribution in crystalline urea
  24. Heats of Adsorption of CO and CO 2 in Metal–Organic Frameworks: Quantum Mechanical Study of CPO-27-M (M = Mg, Ni, Zn)
  25. Intermolecular Interaction Energies in Molecular Crystals: Comparison and Agreement of Localized Møller–Plesset 2, Dispersion-Corrected Density Functional, and Classical Empirical Two-Body Calculations
  26. Approaching the theoretical limit in periodic local MP2 calculations with atomic-orbital basis sets: The case of LiH
  27. Disclosing the Complex Structure of UiO-66 Metal Organic Framework: A Synergic Combination of Experiment and Theory
  28. Ab-Initio Fully Periodic Characterization of MOF-74-M (M = Mg, Mn, Ni, Zn): Structures and Enthalpies of Adsorption
  29. Hydrophobic Behavior of Dehydroxylated Silica Surfaces: A B3LYP Periodic Study
  30. Thermal expansion and compressibility of beryl
  31. Flexibility in a Metal-Organic Framework Material Controlled by Weak Dispersion Forces: The Bistability of MIL-53(Al)
  32. Flexibility in a Metal-Organic Framework Material Controlled by Weak Dispersion Forces: The Bistability of MIL-53(Al)
  33. CRYSTALandCRYSCOR: two powerful tools for theab initiostudy of crystalline solids
  34. Effect of crystal packing on the static polarizability and first-hyperpolarizability of crystalline urea: anab initiocomputational study
  35. Magnetic interactions in Ca3 Fe2 Ge3 O12 and Ca3 Cr2 Ge3 O12 garnets. An ab initio all-electron quantum mechanical simulation
  36. Performance of 12 DFT functionals in the study of crystal systems: Al2 SiO5 orthosilicates and Al hydroxides as a case study
  37. Electron-density and electrostatic-potential features of orthorhombic chlorine trifluoride
  38. Periodic local Møller–Plesset second order perturbation theory method applied to molecular crystals: Study of solid NH3 and CO2 using extended basis sets
  39. Comment on “Accurate Hartree-Fock energy of extended systems using large Gaussian basis sets”
  40. Periodic density functional theory calculations for 3-dimensional polyacetylene with empirical dispersion terms
  41. Physisorption of aromatic organic contaminants at the surface of hydrophobic/hydrophilic silica geosorbents: a B3LYP-D modeling study
  42. Role of dispersive interactions in the CO adsorption on MgO(001): periodic B3LYP calculations augmented with an empirical dispersion term
  43. Ab initio study of van der Waals and hydrogen-bonded molecular crystals with a periodic local-MP2 method
  44. Ab initioperiodic study of the conformational behavior of glycine helical homopeptides
  45. The calculation of the static first and second susceptibilities of crystalline urea: A comparison of Hartree–Fock and density functional theory results obtained with the periodic coupled perturbed Hartree–Fock/Kohn–Sham scheme
  46. Ab-initio calculation of elastic constants of crystalline systems with the CRYSTAL code
  47. Thermo-chemical and thermo-physical properties of stishovite: An ab-initio all-electron investigation
  48. On the performance of eleven DFT functionals in the description of the vibrational properties of aluminosilicates
  49. Normal Vibrational Analysis of the Syndiotactic Polystyrene s(2/1)2 Helix
  50. Quantum-mechanical ab initio simulation of the Raman and IR spectra of Mn3Al2Si3O12 spessartine
  51. Role of dispersive interactions in layered materials: a periodic B3LYP and B3LYP-D* study of Mg(OH)2, Ca(OH)2 and kaolinite
  52. Ab initio modeling of layered materials with the CRYSTAL code: an overview
  53. Neutral vs Zwitterionic Glycine Forms at the Water/Silica Interface: Structure, Energies, and Vibrational Features from B3LYP Periodic Simulations
  54. Structure and stability of aluminium trihydroxides bayerite and gibbsite: A quantum mechanical ab initio study with the Crystal06 code
  55. Thermophysical properties of the α–β–γ polymorphs of Mg2SiO4: a computational study
  56. Ab Initio investigation of the interaction of H 2 with lithium exchanged low-silica chabazites
  57. Hydroxylated crystalline edingtonite silica faces as models for the amorphous silica surface
  58. FFSiOH: a New Force Field for Silica Polymorphs and Their Hydroxylated Surfaces Based on Periodic B3LYP Calculations
  59. B3LYP augmented with an empirical dispersion term (B3LYP-D*) as applied to molecular crystals
  60. Testing the combination of Hartree–Fock exchange and Wilson–Levy correlation for weakly bonded extended systems
  61. A comparison between plane wave and Gaussian-type orbital basis sets for hydrogen bonded systems: Formic acid as a test case
  62. Periodic B3LYP study of hydroxyapatite (001) surface modelled by thin layer slabs
  63. Normal Vibrational Analysis of a trans-Planar Syndiotactic Polystyrene Chain
  64. Uniplanar Orientations as a Tool To Assign Vibrational Modes of Polymer Chain
  65. A computational multiscale strategy to the study of amorphous materials
  66. Theoretical Study of Molecular Hydrogen Adsorption in Mg-Exchanged Chabazite
  67. Interaction of H2with Alkali-Metal-Exchanged Zeolites:  a Quantum Mechanical Study
  68. An ab initio parameterized interatomic force field for hydroxyapatite
  69. Ab-initio thermal physics and Cr-isotopic fractionation of MgCr2O4
  70. Ab Initio Investigation of Structure and Cohesive Energy of Crystalline Urea
  71. Quantum-mechanical calculation of the vibrational spectrum of beryl (Al4Be6Si12O36) at the Γ point
  72. Interaction of Glycine with Isolated Hydroxyl Groups at the Silica Surface:  First Principles B3LYP Periodic Simulation
  73. An Ab Initio Periodic Study of Acidic Chabazite as a Candidate for Dihydrogen Storage
  74. Ab-initio prediction of materials properties with CRYSTAL: MOF-5 as a case study
  75. Periodic ab initio study of structural and vibrational features of hexagonal hydroxyapatite Ca10(PO4)6(OH)2
  76. A quantum-mechanical study of the vinyl fluoride adsorbed on the rutile TiO2(110) surface
  77. Carbon monoxide adsorption on alkali and proton-exchanged chabazite: anab-initioperiodic study using the CRYSTAL code
  78. Ab Initio Quantum Simulation in Solid State Chemistry
  79. Raman and infrared vibrational frequencies and elastic properties of solid BaFCl calculated with various Hamiltonians: an ab initio study
  80. CRYSTAL: a computational tool for the ab initio study of the electronic properties of crystals
  81. The Interpretation of the Short Range Disorder in the Fluorene-TCNE Crystal Structure
  82. Structural, Electronic, and Vibrational Properties of the Ti−O−Ti Quantum Wires in the Titanosilicate ETS-10
  83. Acid Strength of Low-Valence Dopant Ions in Microporous Zeolites and AlPOs
  84. Cation Selectivity in Alkali-Exchanged Chabazite:  An ab Initio Periodic Study
  85. Structural, electronic, and vibrational properties of solid Sr(OH)2, calculated with different Hamiltonians
  86. Hydrogarnet defect in chabazite and sodalite zeolites: A periodic Hartree–Fock and B3-LYP study
  87. Adducts of alkali-metal ions with the CC triple bond: an experimental and ab initio study
  88. New ultrasoft pseudopotentials for the study of silicates
  89. Polarization properties of ZnO and BeO: An ab initio study through the Berry phase and Wannier functions approaches
  90. Hartree–Fock geometry optimisation of periodic systems with the Crystal code
  91. Modeling physisorption with the ONIOM method: the case of NH3 at the isolated hydroxyl group of the silica surface
  92. (CD3CN)2H+ adducts in anhydrous H3PW12O40: a FTIR study
  93. First Principles Calculations of the Adsorption of NH 3 on a Periodic Model of the Silica Surface
  94. Structure and Energetics of SiO 2 Polymorphs by Quantum-Mechanical and Semiclassical Approaches
  95. Cagelike Clusters as Models for the Isolated Hydroxyls of Silica:  Ab Initio B3-LYP Calculations of the Interaction with Ammonia †
  96. Spectroscopic and thermodynamic study of the H-bonding of olefins onto the isolated hydroxyl of amorphous silica
  97. Periodic B3-LYP calculations on H-Edingtonites, both alone and interacting with acetylene
  98. Cage-like clusters as models for the hydroxyls of silica: ab initio calculation of 1H and 29Si NMR chemical shifts
  99. Vibrational modes of isolated hydroxyls of silica computed ab initio in a cluster approach
  100. A periodic ab initio study of the structure and relative stability of silica polymorphs
  101. Density functional study of hydrogen-bonded systems: from gas-phase adducts to catalytically relevant systems
  102. On choosing the best density functional approximation