All Stories

  1. Upgrading of the general AMBER force field 2 for fluorinated alcohol biosolvents: A validation for water solutions and melittin solvation

    Article • Journal of Peptide Science, September 2023, Wiley

    Gianni Cardini

  2. Absorption Spectra of Flexible Fluorescent Probes by a Combined Computational Approach: Molecular Dynamics Simulations and Time-Dependent Density Functional Theory

    Article • The Journal of Physical Chemistry A, November 2022, American Chemical Society (ACS)

    Gianni Cardini

  3. Toward an Understanding of the Pressure Effect on the Intramolecular Vibrational Frequencies of Sulfur Hexafluoride

    Article • The Journal of Physical Chemistry A, July 2021, American Chemical Society (ACS)

    Gianni Cardini

  4. “Cyclopropylidene Effect” in the 1,3-Dipolar Cycloaddition of Nitrones to Alkylidene Cyclopropanes: A Computational Rationalization

    Article • The Journal of Physical Chemistry A, April 2021, American Chemical Society (ACS)

    Gianni Cardini

  5. Regioselective Deuteration of a 3,4‐Dialkoxypyrroline N‐Oxide and Synthesis of 8a‐d‐Indolizidines

    Article • European Journal of Organic Chemistry, May 2020, Wiley

    Gianni Cardini

  6. Evidence of a Low–High Density Turning Point in Liquid Water at Ordinary Temperature under Pressure: A Molecular Dynamics Study

    Article • The Journal of Physical Chemistry Letters, October 2019, American Chemical Society (ACS)

    Dr piero procacci, Gianni Cardini

  7. Computational Investigation of the Selective Cleavage of Diastereotopic Cyclopropane Bonds in 5-Spirocyclopropane Isoxazolidines Rearrangement

    Article • The Journal of Organic Chemistry, May 2019, American Chemical Society (ACS)

    Gianni Cardini

  8. Imidazole in Aqueous Solution: Hydrogen Bond Interactions and Structural Reorganization with Concentration

    Article • The Journal of Physical Chemistry B, April 2019, American Chemical Society (ACS)

    Dr piero procacci, Gianni Cardini

  9. Correspondence between light-absorption spectrum and nonequilibrium work distribution as a mean to access free energy differences between electronic states

    Article • The Journal of Chemical Physics, August 2018, American Institute of Physics

    Gianni Cardini, Dr piero procacci

  10. Semi empirical potential model

    Article • International Journal of Quantum Chemistry, December 2017, Wiley

    Gianni Cardini

  11. Binding Free Energies of Host–Guest Systems by Nonequilibrium Alchemical Simulations with Constrained Dynamics: Illustrative Calculations and Numerical Validation

    Article • Journal of Chemical Theory and Computation, November 2017, American Chemical Society (ACS)

    Gianni Cardini, Dr piero procacci

  12. Binding Free Energies of Host–Guest Systems by Nonequilibrium Alchemical Simulations with Constrained Dynamics: Theoretical Framework

    Article • Journal of Chemical Theory and Computation, November 2017, American Chemical Society (ACS)

    Gianni Cardini, Dr piero procacci

  13. Insights on the Realgar Crystal Under Pressure from XP-PCM and Periodic Model Calculations

    Article • The Journal of Physical Chemistry A, November 2017, American Chemical Society (ACS)

    Gianni Cardini

  14. Nonequilibrium work theorems applied to transitions between configurational domains

    Article • Journal of Statistical Mechanics Theory and Experiment, December 2016, Institute of Physics Publishing

    Gianni Cardini

  15. XP-PCM Calculations of High Pressure Structural and Vibrational Properties of P4S3

    Article • The Journal of Physical Chemistry A, March 2016, American Chemical Society (ACS)

    Gianni Cardini

  16. Elastic Barrier Dynamical Freezing in Free Energy Calculations: A Way To Speed Up Nonequilibrium Molecular Dynamics Simulations by Orders of Magnitude

    Article • Journal of Chemical Theory and Computation, February 2016, American Chemical Society (ACS)

    Gianni Cardini

  17. Simulations in generalized ensembles through noninstantaneous switches

    Article • Physical Review E, October 2015, American Physical Society (APS)

    Gianni Cardini

  18. Identification of Di(oxymethylene)glycol in the Raman Spectrum of Formaldehyde Aqueous Solutions by ab Initio Molecular Dynamics Simulations and Quantum Chemistry Calculations

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

    Gianni Cardini

  19. Computing Free Energy Differences of Configurational Basins

    Article • Journal of Chemical Theory and Computation, August 2015, American Chemical Society (ACS)

    Gianni Cardini

  20. Annealed importance sampling with constant cooling rate

    Article • The Journal of Chemical Physics, February 2015, American Institute of Physics

    Gianni Cardini

  21. Structural and Spectroscopic Properties of Methanediol in Aqueous Solutions from Quantum Chemistry Calculations and Ab Initio Molecular Dynamics Simulations

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

    Gianni Cardini

  22. Nonequilibrium Candidate Monte Carlo Simulations with Configurational Freezing Schemes

    Article • Journal of Chemical Theory and Computation, October 2014, American Chemical Society (ACS)

    Gianni Cardini

  23. Vibrational Frequencies of Fullerenes C60 and C70 under Pressure Studied with a Quantum Chemical Model Including Spatial Confinement Effects

    Article • The Journal of Physical Chemistry A, June 2014, American Chemical Society (ACS)

    Gianni Cardini

  24. Comment on “Fermi resonance in solid CO2 under pressure” [J. Chem. Phys. 138, 074501 (2013)]

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

    Gianni Cardini

  25. Combining path-breaking with bidirectional nonequilibrium simulations to improve efficiency in free energy calculations

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

    Gianni Cardini

  26. Path-breaking schemes for nonequilibrium free energy calculations

    Article • The Journal of Chemical Physics, June 2013, American Institute of Physics

    Riccardo Chelli, Gianni Cardini

  27. Hydrogen bond effects in the vibrational spectra of 1,3-propanediol in acetonitrile: Ab initio and experimental study

    Article • The Journal of Chemical Physics, December 2012, American Institute of Physics

    Gianni Cardini

  28. Bifurcated Hydrogen Bond in Lithium Nitrate Trihydrate Probed by ab Initio Molecular Dynamics

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

    Gianni Cardini

  29. Structural and Vibrational Properties of Arsenic Sulfides: Alacranite (As8S9)

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

    Professor Maurizio Muniz-Miranda, Gianni Cardini

  30. Raman and infrared spectra of minerals from ab initio molecular dynamics simulations: The spodumene crystal

    Article • Journal of Molecular Structure, May 2011, Elsevier

    Professor Maurizio Muniz-Miranda, Gianni Cardini

  31. Spectroscopic properties with a combined approach of ab initio molecular dynamics and wavelet analysis

    Article • Journal of Molecular Structure, May 2011, Elsevier

    Professor Maurizio Muniz-Miranda, Gianni Cardini

  32. Wavelet Transform for Spectroscopic Analysis: Application to Diols in Water

    Article • Journal of Chemical Theory and Computation, April 2011, American Chemical Society (ACS)

    Gianni Cardini

  33. Hydrogen Bond Dynamics of Methyl Acetate in Methanol

    Article • The Journal of Physical Chemistry Letters, October 2010, American Chemical Society (ACS)

    Gianni Cardini

  34. Nitromethane Decomposition under High Static Pressure

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

    Gianni Cardini

  35. Solvation Dynamics and Adsorption on Ag Hydrosols of Oxazole: A Raman and Computational Study †

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

    Professor Maurizio Muniz-Miranda, Gianni Cardini

  36. Spectroscopy and monitoring of high pressure phenomena

    Article • Journal of Molecular Structure, April 2009, Elsevier

    Gianni Cardini

  37. Anharmonic infrared and Raman spectra in Car–Parrinello molecular dynamics simulations

    Article • The Journal of Chemical Physics, June 2008, American Institute of Physics

    Gianni Cardini

  38. Mechanism of the Ethylene Polymerization at Very High Pressure

    Article • Journal of Chemical Theory and Computation, April 2008, American Chemical Society (ACS)

    Gianni Cardini

  39. A multi-technique approach to predicting the molecular structure of cuprizone in the gas phase and in the crystalline state

    Article • CrystEngComm, January 2008, Royal Society of Chemistry

    Professor Maurizio Muniz-Miranda, Gianni Cardini

  40. Role of Surface Metal Clusters in SERS Spectra of Ligands Adsorbed on Ag Colloidal Nanoparticles

    Article • The Journal of Physical Chemistry C, January 2008, American Chemical Society (ACS)

    Professor Maurizio Muniz-Miranda, Gianni Cardini

  41. Ab Initio Molecular Dynamics Study of Mg2+and Ca2+Ions in Liquid Methanol

    Article • Journal of Chemical Theory and Computation, January 2008, American Chemical Society (ACS)

    Gianni Cardini

  42. Ab initiomolecular dynamics study of aqueous formaldehyde and methanediol

    Article • Molecular Physics, September 2007, Taylor & Francis

    Gianni Cardini

  43. Free volume from molecular dynamics simulations and its relationships to the positron annihilation lifetime spectroscopy

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

    Dr Dusan Racko, Gianni Cardini

  44. The solvation dynamics of Na+ and K+ ions in liquid methanol

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

    Gianni Cardini

  45. DFT investigation on the SERS band at ∼1025cm−1 of pyridine adsorbed on silver

    Article • Chemical Physics Letters, February 2007, Elsevier

    Professor Maurizio Muniz-Miranda, Gianni Cardini

  46. Problems in molecular dynamics of condensed phases

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

    Gianni Cardini, Dr piero procacci

  47. Ab initio molecular dynamics study of the hydrolysis reaction of diborane

    Article • Physical Chemistry Chemical Physics, January 2007, Royal Society of Chemistry

    Gianni Cardini

  48. A density functional study of the SERS spectra of pyridine adsorbed on silver clusters

    Article • Theoretical Chemistry Accounts, October 2006, Springer Science + Business Media

    Professor Maurizio Muniz-Miranda, Gianni Cardini

  49. Structure and Dynamics of Br-Ion in Liquid Methanol

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

    Gianni Cardini

  50. Solid-State Phase Transition Induced by Pressure in LiOH·H2O

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

    Gianni Cardini

  51. Lithium Hydroxide Phase Transition under High Pressure: An Ab Initio Molecular Dynamics Study

    Article • ChemPhysChem, January 2006, Wiley

    Gianni Cardini

  52. A combined Raman, DFT and MD study of the solvation dynamics and the adsorption process of pyridine in silver hydrosols

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

    Professor Maurizio Muniz-Miranda, Gianni Cardini

  53. Solvation Dynamics of Li+and Cl-Ions in Liquid Methanol

    Article • The Journal of Physical Chemistry, April 2005, American Chemical Society (ACS)

    Gianni Cardini

  54. Polarization response of water and methanol investigated by a polarizable force field and density functional theory calculations: Implications for charge transfer

    Article • The Journal of Chemical Physics, February 2005, American Institute of Physics

    Gianni Cardini, Dr piero procacci

  55. Insights into positron annihilation lifetime spectroscopy by molecular dynamics simulations

    Article • The European Physical Journal D, February 2005, Springer Science + Business Media

    Dr Dusan Racko, Gianni Cardini

  56. SERS and DFT Study on 4-Methylpyridine Adsorbed on Silver Colloids and Electrodes

    Article • The Journal of Physical Chemistry, November 2004, American Chemical Society (ACS)

    Professor Maurizio Muniz-Miranda, Gianni Cardini

  57. Charge separation and polymerization of hydrocarbons at an ultrahigh pressure

    Article • Physical Review B, July 2004, American Physical Society (APS)

    Gianni Cardini

  58. High pressure reactivity of propene by first principles molecular dynamics calculations

    Article • The Journal of Chemical Physics, March 2004, American Institute of Physics

    Gianni Cardini

  59. The Absorption Spectrum of Anisole and the Anisole/CO21:1-Cluster. The Influence of Intermolecular Interaction on Intramolecular Vibrations

    Article • Zeitschrift für Physikalische Chemie, January 2004, De Gruyter

    Gianni Cardini

  60. Intramolecular solvation effects in the SN2 reaction Cl−+Cl(CH2)nCN

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

    Dr Simone Raugei, Gianni Cardini

  61. Hydrogen bond dynamics in liquid methanol

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

    Gianni Cardini

  62. Car–Parrinello molecular dynamics on the SN2 reaction Cl−+CH3Br in water

    Article • Journal of Molecular Structure THEOCHEM, July 2003, Elsevier

    Dr Simone Raugei, Gianni Cardini

  63. Dynamical and structural correlation in supercooled liquids: A molecular dynamics investigation of m-toluidine

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

    Gianni Cardini, Dr piero procacci

  64. Substitution and Elimination Reaction of F-with C2H5Cl:  An ab Initio Molecular Dynamics Study

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

    Gianni Cardini

  65. An ab initio molecular dynamics study of the S[sub N]2 reaction F[sup −]+CH[sub 3]Cl→CH[sub 3]F+Cl[sup −]

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

    Gianni Cardini

  66. Thermal effects on the Cl−+ClCH2CN reaction by Car-Parrinello molecular dynamics

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

    Dr Simone Raugei, Gianni Cardini

  67. Density Functional Study on the Adsorption of Pyrazole onto Silver Colloidal Particles

    Article • The Journal of Physical Chemistry, July 2002, American Chemical Society (ACS)

    Professor Maurizio Muniz-Miranda, Gianni Cardini

  68. Molecular dynamics of glass-forming liquids: Structure and dynamics of liquid metatoluidine

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

    Gianni Cardini, Dr piero procacci

  69. The Infrared and Raman Spectra of Fullerene C70. DFT Calculations and Correlation with C60

    Article • The Journal of Physical Chemistry A, March 2002, American Chemical Society (ACS)

    Gianni Cardini

  70. The Vibrational Spectrum of Fullerene C60

    Article • The Journal of Physical Chemistry A, December 2001, American Chemical Society (ACS)

    Gianni Cardini

  71. Excited state photoelectron spectroscopy of anisoleDedicated to Professor F. Dörr on the occasion of his 80th birthday.

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

    Gianni Cardini

  72. Microsolvation effect on chemical reactivity: The case of the Cl−+CH3Br SN2 reaction

    Article • The Journal of Chemical Physics, March 2001, American Institute of Physics

    Dr Simone Raugei, Gianni Cardini

  73. Car–Parrinello molecular dynamics of the SN2 reaction Cl– + Cl2CH2

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

    Dr Simone Raugei, Gianni Cardini

  74. Ab- initio molecular dynamics study of the SN2 reaction Cl- + ClCH2CN

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

    Dr Simone Raugei, Gianni Cardini

  75. The fast dynamics of benzene in the liquid phase. Part I. Optical Kerr effect experimental investigation

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

    Gianni Cardini

  76. The fast dynamics of benzene in the liquid phase. Part II. A molecular dynamics simulation

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

    Gianni Cardini

  77. Conformational Distribution of Gas-phase Glycerol

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

    Gianni Cardini

  78. Simulated structure, dynamics, and vibrational spectra of liquid benzene

    Article • The Journal of Chemical Physics, October 2000, American Institute of Physics

    Gianni Cardini, Dr piero procacci

  79. Density Functional Calculation of Structural and Vibrational Properties of Glycerol

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

    Gianni Cardini, Dr piero procacci

  80. Glycerol condensed phases Part I. A molecular dynamics study

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

    Gianni Cardini, Dr piero procacci

  81. Glycerol condensed phases Part II.A molecular dynamics study of the conformational structure and hydrogen bonding

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

    Gianni Cardini, Dr piero procacci

  82. Intermolecular interactions in the N2-N2dimer

    Article • Molecular Physics, October 1998, Taylor & Francis

    Dr Simone Raugei, Gianni Cardini

  83. A molecular dynamics simulation of the vibrational properties of the Ar1−x(N2)x crystal

    Article • The Journal of Chemical Physics, October 1998, American Institute of Physics

    Dr Simone Raugei, Gianni Cardini

  84. Calculation of elastic coherent neutron scattering spectra from molecular dynamics data: The NaCN plastic crystal

    Article • Chemical Physics Letters, August 1997, Elsevier

    Gianni Cardini

  85. A comparison between the rigid and flexible model of cyclohexane in the plastic phase by molecular dynamic simulations

    Article • Chemical Physics, April 1995, Elsevier

    Gianni Cardini

  86. On the vibrational assignment of fullerene C60

    Article • The Journal of Chemical Physics, December 1994, American Institute of Physics

    Gianni Cardini

  87. A molecular dynamics simulation of the plastic phase (I) of cyclopentane

    Article • Chemical Physics, November 1994, Elsevier

    Gianni Cardini

  88. Molecular dynamics simulation of the plastic phase of 2-methyl-2-nitropropane

    Article • Chemical Physics, December 1993, Elsevier

    Gianni Cardini

  89. A molecular dynamics study of the isotopic substitution effects on the lineshape of an internal mode in a molecular crystal

    Article • Chemical Physics Letters, December 1992, Elsevier

    Gianni Cardini

  90. Vibrational properties of Xe—fullerene adducts. A molecular dynamics approach

    Article • Chemical Physics Letters, November 1992, Elsevier

    Gianni Cardini, Dr piero procacci

  91. A molecular dynamics simulation of crystalline S8

    Article • Chemical Physics, September 1992, Elsevier

    Gianni Cardini

  92. Vibrational frequencies of C70

    Article • Chemical Physics Letters, July 1992, Elsevier

    Gianni Cardini, Dr piero procacci

  93. An intra-molecular potential for S8

    Article • Journal of Molecular Structure, March 1992, Elsevier

    Gianni Cardini

  94. Anharmonic lattice dynamics and computer simulation for simple model systems

    Article • February 1992, American Physical Society (APS)

    Gianni Cardini, Dr piero procacci

  95. Molecular dynamics simulation of crystalline imidazole

    Article • Chemical Physics, September 1991, Elsevier

    Gianni Cardini

  96. Application of normal mode analysis in molecular dynamics simulation of model alkanes

    Article • Chemical Physics, September 1990, Elsevier

    Gianni Cardini

  97. Vibrational relaxation and dephasing of two-phonon bound states in molecular crystals

    Article • August 1990, American Physical Society (APS)

    Gianni Cardini

  98. Characterization of Structural and Dynamical Behavior in Monolayers of Long-Chain Molecules Using Molecular-Dynamics Calculations

    Article • Physical Review Letters, May 1988, American Physical Society (APS)

    Gianni Cardini

  99. Characterization of a Langmuir-Blodgett monolayer using molecular dynamics calculations

    Article • Chemical Physics Letters, April 1988, Elsevier

    Gianni Cardini

  100. Biphonons in crystal N2O

    Article • Chemical Physics, January 1988, Elsevier

    Gianni Cardini

  101. Molecular Dynamics Study of A Model Langmuir-Blodgett Film

    Article • MRS Proceedings, January 1988, Cambridge University Press

    Gianni Cardini

  102. Molecular dynamics and head-tail disorder in the Raman spectrum of crystalline N2O

    Article • Chemical Physics Letters, December 1987, Elsevier

    Gianni Cardini

  103. Recursive computation of many-phonon densities of states

    Article • Physical Review Letters, November 1987, American Physical Society (APS)

    Gianni Cardini

  104. Anharmonic interactions and Fermi resonance in crystals CS2

    Article • Chemical Physics, November 1987, Elsevier

    Gianni Cardini

  105. Molecular dynamics and anharmonic effects in the phonon spectra of solid carbon dioxide

    Article • Chemical Physics, November 1987, Elsevier

    Gianni Cardini, Dr piero procacci

  106. Analytical approximations to virial coefficients for pure and mixed systems

    Article • Molecular Physics, March 1986, Taylor & Francis

    Gianni Cardini

  107. Solid and liquid carbon monoxide studied with the use of constant-pressure molecular dynamics

    Article • March 1986, American Physical Society (APS)

    Gianni Cardini

  108. Dispersion of surface phonons in xenon overlayers physisorbed on the Ag(111) surface

    Article • September 1985, American Physical Society (APS)

    Gianni Cardini

  109. Molecular dynamics in crystallineα-nitrogen

    Article • August 1985, American Physical Society (APS)

    Gianni Cardini

  110. Dynamics of a monolayer of nitrogen physisorbed on graphite

    Article • Surface Science, May 1985, Elsevier

    Gianni Cardini

  111. Gas–surface potentials and the dynamics of overlayers

    Article • Faraday Discussions of the Chemical Society, January 1985, Royal Society of Chemistry

    Gianni Cardini

  112. Dynamics of registered solid xenon overlayers on graphite

    Article • December 1984, American Physical Society (APS)

    Gianni Cardini

  113. Crystalline structures of condensed films at liquid interfaces

    Article • Chemical Physics Letters, December 1982, Elsevier

    Gianni Cardini

  114. Virial coefficients of gas monolayers

    Article • Chemical Physics Letters, March 1982, Elsevier

    Gianni Cardini