All Stories

  1. Metal–organic frameworks properties from hybrid density functional approximations

    Article • The Journal of Chemical Physics, March 2022, American Institute of Physics

    Dr Bartolomeo Civalleri

  2. Thermodynamic modelling of Mg(BH4)2

    Article • Journal of Alloys and Compounds, October 2015, Elsevier

    Dr Bartolomeo Civalleri

  3. Prediction Uncertainty of Density Functional Approximations for Properties of Crystals with Cubic Symmetry

    Article • The Journal of Physical Chemistry A, May 2015, American Chemical Society (ACS)

    Dr Bartolomeo Civalleri, Pascal PERNOT

  4. Metal–Organic Frameworks and Hybrid Materials: From Fundamentals to Applications

    Article • CrystEngComm, January 2015, Royal Society of Chemistry

    Dr Bartolomeo Civalleri

  5. Quantum mechanical predictions to elucidate the anisotropic elastic properties of zeolitic imidazolate frameworks: ZIF-4 vs. ZIF-zni

    Article • CrystEngComm, January 2015, Royal Society of Chemistry

    Dr Bartolomeo Civalleri

  6. Identifying the Role of Terahertz Vibrations in Metal-Organic Frameworks: From Gate-Opening Phenomenon to Shear-Driven Structural Destabilization

    Article • Physical Review Letters, November 2014, American Physical Society (APS)

    Dr Bartolomeo Civalleri, Dr. Matthew R. Ryder

  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

    Article • The Journal of Chemical Physics, October 2014, American Institute of Physics

    Dr Bartolomeo Civalleri

  8. Investigation on the Decomposition Enthalpy of Novel Mixed Mg (1– x ) Zn x (BH 4 ) 2 Borohydrides by Means of Periodic DFT Calculations

    Article • The Journal of Physical Chemistry C, October 2014, American Chemical Society (ACS)

    Dr Bartolomeo Civalleri

  9. Carbon Dioxide Adsorption in Amine-Functionalized Mixed-Ligand Metal-Organic Frameworks of UiO-66 Topology

    Article • ChemSusChem, October 2014, Wiley

    Dr Bartolomeo Civalleri, Dr Jenny G. Vitillo

  10. Double-hybrid density-functional theory applied to molecular crystals

    Article • The Journal of Chemical Physics, July 2014, American Institute of Physics

    Dr Bartolomeo Civalleri

  11. Benchmarking dispersion and geometrical counterpoise corrections for cost-effective large-scale DFT calculations of water adsorption on graphene

    Article • Journal of Computational Chemistry, July 2014, Wiley

    Dr Bartolomeo Civalleri

  12. CRYSTAL14 : A program for the ab initio investigation of crystalline solids

    Article • International Journal of Quantum Chemistry, March 2014, Wiley

    Dr Bartolomeo Civalleri

  13. Oxalyl dihydrazide polymorphism: a periodic dispersion-corrected DFT and MP2 investigation

    Article • CrystEngComm, January 2014, Royal Society of Chemistry

    Dr Bartolomeo Civalleri

  14. Geometrical Correction for the Inter- and Intramolecular Basis Set Superposition Error in Periodic Density Functional Theory Calculations

    Article • The Journal of Physical Chemistry A, September 2013, American Chemical Society (ACS)

    Dr Michael Florian Peintinger, Dr Bartolomeo Civalleri

  15. Fundamental Aspects of H2S Adsorption on CPO-27-Ni

    Article • The Journal of Physical Chemistry C, July 2013, American Chemical Society (ACS)

    Carlo Lamberti, Dr Bartolomeo Civalleri

  16. IR spectroscopy of crystalline polymers from ab initio calculations: Nylon 6,6

    Article • Vibrational Spectroscopy, May 2013, Elsevier

    Dr Bartolomeo Civalleri

  17. Anisotropic displacement parameters for molecular crystals from periodic Hartree–Fock and density functional theory calculations

    Article • Acta Crystallographica Section A Foundations of Crystallography, April 2013, International Union of Crystallography

    Dr Bartolomeo Civalleri, Dr Anders Østergaard Madsen

  18. Stability vs. reactivity: understanding the adsorption properties of Ni3(BTP)2 by experimental and computational methods

    Article • Dalton Transactions, January 2013, Royal Society of Chemistry

    Dr Bartolomeo Civalleri

  19. Ab Initio Calculation of the Crystalline Structure and IR Spectrum of Polymers: Nylon 6 Polymorphs

    Article • The Journal of Physical Chemistry, July 2012, American Chemical Society (ACS)

    Dr Bartolomeo Civalleri

  20. Exceptionally Low Shear Modulus in a Prototypical Imidazole-Based Metal-Organic Framework

    Article • Physical Review Letters, February 2012, American Physical Society (APS)

    Dr Bartolomeo Civalleri

  21. H2storage in isostructural UiO-67 and UiO-66 MOFs

    Article • Physical Chemistry Chemical Physics, January 2012, Royal Society of Chemistry

    Carlo Lamberti, Dr Bartolomeo Civalleri, Dr Jenny G. Vitillo

  22. Theoretical and experimental characterization of pyrazolato-based Ni(ii) metal–organic frameworks

    Article • Journal of Materials Chemistry, January 2012, Royal Society of Chemistry

    Dr Bartolomeo Civalleri, Prof Claudio Pettinari

  23. Polarizability and charge density distribution in crystalline urea

    Article • January 2012, American Institute of Physics

    Dr Bartolomeo Civalleri

  24. Heats of Adsorption of CO and CO 2 in Metal–Organic Frameworks: Quantum Mechanical Study of CPO-27-M (M = Mg, Ni, Zn)

    Article • The Journal of Physical Chemistry C, November 2011, American Chemical Society (ACS)

    Dr Bartolomeo Civalleri

  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

    Article • The Journal of Physical Chemistry A, October 2011, American Chemical Society (ACS)

    Dr Bartolomeo Civalleri

  26. Approaching the theoretical limit in periodic local MP2 calculations with atomic-orbital basis sets: The case of LiH

    Article • The Journal of Chemical Physics, June 2011, American Institute of Physics

    Martin Schütz, Dr Bartolomeo Civalleri

  27. Disclosing the Complex Structure of UiO-66 Metal Organic Framework: A Synergic Combination of Experiment and Theory

    Article • Chemistry of Materials, March 2011, American Chemical Society (ACS)

    Carlo Lamberti, Dr Bartolomeo Civalleri

  28. Ab-Initio Fully Periodic Characterization of MOF-74-M (M = Mg, Mn, Ni, Zn): Structures and Enthalpies of Adsorption

    Article • MRS Proceedings, January 2011, Cambridge University Press

    Dr Bartolomeo Civalleri

  29. Hydrophobic Behavior of Dehydroxylated Silica Surfaces: A B3LYP Periodic Study

    Article • The Journal of Physical Chemistry C, November 2010, American Chemical Society (ACS)

    Dr Bartolomeo Civalleri

  30. Thermal expansion and compressibility of beryl

    Article • Physics and Chemistry of Minerals, September 2010, Springer Science + Business Media

    Mauro Prencipe, Dr Bartolomeo Civalleri

  31. Flexibility in a Metal-Organic Framework Material Controlled by Weak Dispersion Forces: The Bistability of MIL-53(Al)

    Article • Angewandte Chemie International Edition, September 2010, Wiley

    Dr Bartolomeo Civalleri, Dr Ben Slater

  32. Flexibility in a Metal-Organic Framework Material Controlled by Weak Dispersion Forces: The Bistability of MIL-53(Al)

    Article • Angewandte Chemie, September 2010, Wiley

    Dr Bartolomeo Civalleri, Dr Ben Slater

  33. CRYSTALandCRYSCOR: two powerful tools for theab initiostudy of crystalline solids

    Article • Acta Crystallographica Section A Foundations of Crystallography, August 2010, International Union of Crystallography

    Dr Bartolomeo Civalleri

  34. Effect of crystal packing on the static polarizability and first-hyperpolarizability of crystalline urea: anab initiocomputational study

    Article • Acta Crystallographica Section A Foundations of Crystallography, August 2010, International Union of Crystallography

    Dr Bartolomeo Civalleri

  35. Magnetic interactions in Ca3 Fe2 Ge3 O12 and Ca3 Cr2 Ge3 O12 garnets. An ab initio all-electron quantum mechanical simulation

    Article • International Journal of Quantum Chemistry, June 2010, Wiley

    Dr Bartolomeo Civalleri

  36. Performance of 12 DFT functionals in the study of crystal systems: Al2 SiO5 orthosilicates and Al hydroxides as a case study

    Article • International Journal of Quantum Chemistry, May 2010, Wiley

    Dr Bartolomeo Civalleri

  37. Electron-density and electrostatic-potential features of orthorhombic chlorine trifluoride

    Article • Mendeleev Communications, May 2010, Elsevier

    Professor Vladimir G Tsirelson, Dr Bartolomeo Civalleri

  38. Periodic local Møller–Plesset second order perturbation theory method applied to molecular crystals: Study of solid NH3 and CO2 using extended basis sets

    Article • The Journal of Chemical Physics, April 2010, American Institute of Physics

    Dr Bartolomeo Civalleri

  39. Comment on “Accurate Hartree-Fock energy of extended systems using large Gaussian basis sets”

    Article • Physical Review B, March 2010, American Physical Society (APS)

    Dr Bartolomeo Civalleri

  40. Periodic density functional theory calculations for 3-dimensional polyacetylene with empirical dispersion terms

    Article • Physical Chemistry Chemical Physics, January 2010, Royal Society of Chemistry

    Dr Bartolomeo Civalleri

  41. Physisorption of aromatic organic contaminants at the surface of hydrophobic/hydrophilic silica geosorbents: a B3LYP-D modeling study

    Article • Physical Chemistry Chemical Physics, January 2010, Royal Society of Chemistry

    Dr Bartolomeo Civalleri

  42. Role of dispersive interactions in the CO adsorption on MgO(001): periodic B3LYP calculations augmented with an empirical dispersion term

    Article • Physical Chemistry Chemical Physics, January 2010, Royal Society of Chemistry

    Dr Bartolomeo Civalleri

  43. Ab initio study of van der Waals and hydrogen-bonded molecular crystals with a periodic local-MP2 method

    Article • CrystEngComm, January 2010, Royal Society of Chemistry

    Dr Bartolomeo Civalleri

  44. Ab initioperiodic study of the conformational behavior of glycine helical homopeptides

    Article • Journal of Computational Chemistry, January 2010, Wiley

    Dr Bartolomeo Civalleri

  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

    Article • The Journal of Chemical Physics, December 2009, American Institute of Physics

    Dr Bartolomeo Civalleri

  46. Ab-initio calculation of elastic constants of crystalline systems with the CRYSTAL code

    Article • Computer Physics Communications, October 2009, Elsevier

    Dr Bartolomeo Civalleri

  47. Thermo-chemical and thermo-physical properties of stishovite: An ab-initio all-electron investigation

    Article • Calphad, September 2009, Elsevier

    Dr Bartolomeo Civalleri

  48. On the performance of eleven DFT functionals in the description of the vibrational properties of aluminosilicates

    Article • International Journal of Quantum Chemistry, July 2009, Wiley

    Dr Bartolomeo Civalleri

  49. Normal Vibrational Analysis of the Syndiotactic Polystyrene s(2/1)2 Helix

    Article • The Journal of Physical Chemistry, April 2009, American Chemical Society (ACS)

    Dr Bartolomeo Civalleri

  50. Quantum-mechanical ab initio simulation of the Raman and IR spectra of Mn3Al2Si3O12 spessartine

    Article • Physics and Chemistry of Minerals, January 2009, Springer Science + Business Media

    Dr Bartolomeo Civalleri

  51. Role of dispersive interactions in layered materials: a periodic B3LYP and B3LYP-D* study of Mg(OH)2, Ca(OH)2 and kaolinite

    Article • Journal of Materials Chemistry, January 2009, Royal Society of Chemistry

    Dr Bartolomeo Civalleri

  52. Ab initio modeling of layered materials with the CRYSTAL code: an overview

    Article • Zeitschrift für Kristallographie, January 2009, De Gruyter

    Dr Bartolomeo Civalleri

  53. Neutral vs Zwitterionic Glycine Forms at the Water/Silica Interface: Structure, Energies, and Vibrational Features from B3LYP Periodic Simulations

    Article • Langmuir, December 2008, American Chemical Society (ACS)

    Dr Bartolomeo Civalleri

  54. Structure and stability of aluminium trihydroxides bayerite and gibbsite: A quantum mechanical ab initio study with the Crystal06 code

    Article • Chemical Physics Letters, November 2008, Elsevier

    Dr Bartolomeo Civalleri

  55. Thermophysical properties of the α–β–γ polymorphs of Mg2SiO4: a computational study

    Article • Physics and Chemistry of Minerals, September 2008, Springer Science + Business Media

    Dr Bartolomeo Civalleri

  56. Ab Initio investigation of the interaction of H 2 with lithium exchanged low-silica chabazites

    Article • Journal of Physics Conference Series, June 2008, Institute of Physics Publishing

    Dr Bartolomeo Civalleri

  57. Hydroxylated crystalline edingtonite silica faces as models for the amorphous silica surface

    Article • Journal of Physics Conference Series, June 2008, Institute of Physics Publishing

    Dr Bartolomeo Civalleri

  58. FFSiOH: a New Force Field for Silica Polymorphs and Their Hydroxylated Surfaces Based on Periodic B3LYP Calculations

    Article • Chemistry of Materials, April 2008, American Chemical Society (ACS)

    Dr Bartolomeo Civalleri

  59. B3LYP augmented with an empirical dispersion term (B3LYP-D*) as applied to molecular crystals

    Article • CrystEngComm, January 2008, Royal Society of Chemistry

    Dr Bartolomeo Civalleri

  60. Testing the combination of Hartree–Fock exchange and Wilson–Levy correlation for weakly bonded extended systems

    Article • Chemical Physics Letters, January 2008, Elsevier

    Dr Bartolomeo Civalleri

  61. A comparison between plane wave and Gaussian-type orbital basis sets for hydrogen bonded systems: Formic acid as a test case

    Article • The Journal of Chemical Physics, October 2007, American Institute of Physics

    Dr Bartolomeo Civalleri

  62. Periodic B3LYP study of hydroxyapatite (001) surface modelled by thin layer slabs

    Article • European Journal of Mineralogy, October 2007, Schweizerbart

    Dr Bartolomeo Civalleri

  63. Normal Vibrational Analysis of a trans-Planar Syndiotactic Polystyrene Chain

    Article • The Journal of Physical Chemistry, June 2007, American Chemical Society (ACS)

    Dr Bartolomeo Civalleri

  64. Uniplanar Orientations as a Tool To Assign Vibrational Modes of Polymer Chain

    Article • Macromolecules, May 2007, American Chemical Society (ACS)

    Dr Bartolomeo Civalleri

  65. A computational multiscale strategy to the study of amorphous materials

    Article • Theoretical Chemistry Accounts, February 2007, Springer Science + Business Media

    Dr Bartolomeo Civalleri

  66. Theoretical Study of Molecular Hydrogen Adsorption in Mg-Exchanged Chabazite

    Article • The Journal of Physical Chemistry C, February 2007, American Chemical Society (ACS)

    Dr Bartolomeo Civalleri

  67. Interaction of H2with Alkali-Metal-Exchanged Zeolites:  a Quantum Mechanical Study

    Article • The Journal of Physical Chemistry C, February 2007, American Chemical Society (ACS)

    Dr Bartolomeo Civalleri, Dr Jenny G. Vitillo

  68. An ab initio parameterized interatomic force field for hydroxyapatite

    Article • Journal of Materials Chemistry, January 2007, Royal Society of Chemistry

    Dr Bartolomeo Civalleri

  69. Ab-initio thermal physics and Cr-isotopic fractionation of MgCr2O4

    Article • American Mineralogist, January 2007, GeoScienceWorld

    Dr Bartolomeo Civalleri

  70. Ab Initio Investigation of Structure and Cohesive Energy of Crystalline Urea

    Article • The Journal of Physical Chemistry, January 2007, American Chemical Society (ACS)

    Dr Bartolomeo Civalleri

  71. Quantum-mechanical calculation of the vibrational spectrum of beryl (Al4Be6Si12O36) at the Γ point

    Article • Physics and Chemistry of Minerals, September 2006, Springer Science + Business Media

    Mauro Prencipe, Dr Bartolomeo Civalleri

  72. Interaction of Glycine with Isolated Hydroxyl Groups at the Silica Surface:  First Principles B3LYP Periodic Simulation

    Article • Langmuir, July 2006, American Chemical Society (ACS)

    Dr Bartolomeo Civalleri

  73. An Ab Initio Periodic Study of Acidic Chabazite as a Candidate for Dihydrogen Storage

    Article • The Journal of Physical Chemistry, June 2006, American Chemical Society (ACS)

    Dr Bartolomeo Civalleri

  74. Ab-initio prediction of materials properties with CRYSTAL: MOF-5 as a case study

    Article • CrystEngComm, January 2006, Royal Society of Chemistry

    Dr Bartolomeo Civalleri

  75. Periodic ab initio study of structural and vibrational features of hexagonal hydroxyapatite Ca10(PO4)6(OH)2

    Article • Physical Chemistry Chemical Physics, January 2006, Royal Society of Chemistry

    Dr Bartolomeo Civalleri

  76. A quantum-mechanical study of the vinyl fluoride adsorbed on the rutile TiO2(110) surface

    Article • Surface Science, January 2006, Elsevier

    Dr Bartolomeo Civalleri

  77. Carbon monoxide adsorption on alkali and proton-exchanged chabazite: anab-initioperiodic study using the CRYSTAL code

    Article • Molecular Physics, September 2005, Taylor & Francis

    Dr Bartolomeo Civalleri

  78. Ab Initio Quantum Simulation in Solid State Chemistry

    Article • January 2005, Wiley

    Dr Bartolomeo Civalleri

  79. Raman and infrared vibrational frequencies and elastic properties of solid BaFCl calculated with various Hamiltonians: an ab initio study

    Article • Journal of Physics Condensed Matter, January 2005, Institute of Physics Publishing

    Dr Bartolomeo Civalleri

  80. CRYSTAL: a computational tool for the ab initio study of the electronic properties of crystals

    Article • Zeitschrift für Kristallographie - Crystalline Materials, January 2005, De Gruyter

    Dr Bartolomeo Civalleri

  81. The Interpretation of the Short Range Disorder in the Fluorene-TCNE Crystal Structure

    Article • International Journal of Molecular Sciences, February 2004, MDPI AG

    Dr Bartolomeo Civalleri, Dr marco milanesio

  82. Structural, Electronic, and Vibrational Properties of the Ti−O−Ti Quantum Wires in the Titanosilicate ETS-10

    Article • The Journal of Physical Chemistry B, December 2003, American Chemical Society (ACS)

    Carlo Lamberti, Francesc X. Llabrés i Xamena, Dr Bartolomeo Civalleri

  83. Acid Strength of Low-Valence Dopant Ions in Microporous Zeolites and AlPOs

    Article • The Journal of Physical Chemistry, October 2003, American Chemical Society (ACS)

    Dr Bartolomeo Civalleri

  84. Cation Selectivity in Alkali-Exchanged Chabazite:  An ab Initio Periodic Study

    Article • Chemistry of Materials, October 2003, American Chemical Society (ACS)

    Dr Bartolomeo Civalleri

  85. Structural, electronic, and vibrational properties of solid Sr(OH)2, calculated with different Hamiltonians

    Article • The Journal of Chemical Physics, July 2003, American Institute of Physics

    Dr Bartolomeo Civalleri

  86. Hydrogarnet defect in chabazite and sodalite zeolites: A periodic Hartree–Fock and B3-LYP study

    Article • The Journal of Chemical Physics, September 2002, American Institute of Physics

    Dr Bartolomeo Civalleri

  87. Adducts of alkali-metal ions with the CC triple bond: an experimental and ab initio study

    Article • Physical Chemistry Chemical Physics, March 2002, Royal Society of Chemistry

    Dr Bartolomeo Civalleri

  88. New ultrasoft pseudopotentials for the study of silicates

    Article • Molecular Simulation, March 2002, Taylor & Francis

    Dr Bartolomeo Civalleri

  89. Polarization properties of ZnO and BeO: An ab initio study through the Berry phase and Wannier functions approaches

    Article • December 2001, American Physical Society (APS)

    Dr Bartolomeo Civalleri

  90. Hartree–Fock geometry optimisation of periodic systems with the Crystal code

    Article • Chemical Physics Letters, November 2001, Elsevier

    Dr Bartolomeo Civalleri

  91. Modeling physisorption with the ONIOM method: the case of NH3 at the isolated hydroxyl group of the silica surface

    Article • Chemical Physics Letters, June 2001, Elsevier

    Dr Bartolomeo Civalleri

  92. (CD3CN)2H+ adducts in anhydrous H3PW12O40: a FTIR study

    Article • Physical Chemistry Chemical Physics, January 2001, Royal Society of Chemistry

    Dr Bartolomeo Civalleri

  93. First Principles Calculations of the Adsorption of NH 3 on a Periodic Model of the Silica Surface

    Article • The Journal of Physical Chemistry, October 2000, American Chemical Society (ACS)

    Dr Bartolomeo Civalleri

  94. Structure and Energetics of SiO 2 Polymorphs by Quantum-Mechanical and Semiclassical Approaches

    Article • The Journal of Physical Chemistry, August 2000, American Chemical Society (ACS)

    Dr Bartolomeo Civalleri

  95. Cagelike Clusters as Models for the Isolated Hydroxyls of Silica:  Ab Initio B3-LYP Calculations of the Interaction with Ammonia †

    Article • Langmuir, August 1999, American Chemical Society (ACS)

    Dr Bartolomeo Civalleri

  96. Spectroscopic and thermodynamic study of the H-bonding of olefins onto the isolated hydroxyl of amorphous silica

    Article • Physical Chemistry Chemical Physics, January 1999, Royal Society of Chemistry

    Dr Bartolomeo Civalleri

  97. Periodic B3-LYP calculations on H-Edingtonites, both alone and interacting with acetylene

    Article • Physical Chemistry Chemical Physics, January 1999, Royal Society of Chemistry

    Dr Bartolomeo Civalleri

  98. Cage-like clusters as models for the hydroxyls of silica: ab initio calculation of 1H and 29Si NMR chemical shifts

    Article • Chemical Physics Letters, January 1999, Elsevier

    Dr Bartolomeo Civalleri

  99. Vibrational modes of isolated hydroxyls of silica computed ab initio in a cluster approach

    Article • Chemical Physics Letters, September 1998, Elsevier

    Dr Bartolomeo Civalleri

  100. A periodic ab initio study of the structure and relative stability of silica polymorphs

    Article • Chemical Physics Letters, August 1998, Elsevier

    Dr Bartolomeo Civalleri

  101. Density functional study of hydrogen-bonded systems: from gas-phase adducts to catalytically relevant systems

    Article • Il Nuovo Cimento D, November 1997, Springer Science + Business Media

    Dr Bartolomeo Civalleri

  102. On choosing the best density functional approximation

    Article • Royal Society of Chemistry

    Dr Bartolomeo Civalleri