All Stories

  1. plasmonX: An open-source code for nanoplasmonics

    Article • Computer Physics Communications, May 2026, Elsevier

    Prof Chiara Cappelli

  2. e T 2.0: An efficient open-source molecular electronic structure program

    Article • The Journal of Chemical Physics, April 2026, American Institute of Physics

    Prof Chiara Cappelli

  3. The Role of Non‐covalent Interactions in the Molecular Recognition and Attachment of the Chikungunya Virus to the MXRA8 Receptor

    Article • ChemBioChem, March 2026, Wiley

    Prof Chiara Cappelli, Santiago Agudelo Gomez

  4. Electric Field Enhancements and Hot Spots in Amorphous Carbon Materials

    Article • Small Structures, March 2026, Wiley

    Prof Chiara Cappelli

  5. Ligand Versatility and Resistance Mechanism of Monotherapy-Grade HIV-1 Protease Inhibitor GRL-142 Binding the Multidrug Resistant Variant p51: Insights from 1 μs MD Simulations

    Article • Journal of Chemical Information and Modeling, February 2026, American Chemical Society (ACS)

    Prof Chiara Cappelli

  6. DMRG/FQ: A Polarizable Embedding Approach Combining Density Matrix Renormalization Group and Fluctuating Charges

    Article • Journal of Chemical Theory and Computation, February 2026, American Chemical Society (ACS)

    Prof Chiara Cappelli

  7. Analytical Nuclear Gradients for the Multiconfigurational Self-Consistent Field Method Coupled with the Polarizable Fluctuating Charges Model

    Article • Journal of Chemical Theory and Computation, January 2026, American Chemical Society (ACS)

    Prof Chiara Cappelli

  8. Vertical excitation energies of embedded systems: The vertical excitation model (VEM) within polarizable QM/MM

    Article • The Journal of Chemical Physics, January 2026, American Institute of Physics

    Prof Chiara Cappelli

  9. Atomistic QM/Classical Modeling of Surface-Enhanced Infrared Absorption

    Article • The Journal of Physical Chemistry C, January 2026, American Chemical Society (ACS)

    Prof Chiara Cappelli

  10. GW Approximation Coupled with Classical Fluctuating Charges and Dipoles

    Article • Journal of Chemical Theory and Computation, December 2025, American Chemical Society (ACS)

    Prof Chiara Cappelli

  11. The UV-Visible Absorption Spectra of Coumarin and Nile Red in Aqueous Solution: A Polarizable QM/MM Study

    Article • Molecules, December 2025, MDPI AG

    Prof Chiara Cappelli

  12. Fully Atomistic Modeling in Computational Spectroscopy: Tryptophan in Aqueous Solution as a Test Case

    Article • The Journal of Physical Chemistry A, October 2025, American Chemical Society (ACS)

    Prof Chiara Cappelli

  13. Vibrational Spectroscopy of Triple 13 C 18 O 15 N Isotope-Edited N ...

    Article • The Journal of Physical Chemistry A, October 2025, American Chemical Society (ACS)

    Prof Chiara Cappelli

  14. Quantum dynamics of dissipative polarizable media

    Article • Physical Review B, June 2025, American Physical Society (APS)

    Prof Chiara Cappelli

  15. The Electric Field Morphology of Plasmonic Picocavities

    Article • Nano Letters, June 2025, American Chemical Society (ACS)

    Prof Chiara Cappelli

  16. Exploring Membrane Cholesterol Binding to the CB1 Receptor: A Computational Perspective

    Article • The Journal of Physical Chemistry B, April 2025, American Chemical Society (ACS)

    Prof Chiara Cappelli

  17. The Amsterdam Modeling Suite

    Article • The Journal of Chemical Physics, April 2025, American Institute of Physics

    Professor Evert Jan Baerends, Professor Matthias Bickelhaupt, Prof Chiara Cappelli

  18. Modeling Raman Spectra in Complex Environments: From Solutions to Surface-Enhanced Raman Scattering

    Article • The Journal of Physical Chemistry Letters, March 2025, American Chemical Society (ACS)

    Prof Chiara Cappelli

  19. Mixed atomistic–implicit quantum/classical approach to molecular nanoplasmonics

    Article • The Journal of Chemical Physics, January 2025, American Institute of Physics

    Prof Chiara Cappelli

  20. Modeling infrared and vibrational circular dichroism spectra of complex systems: the DFTB/fluctuating charges route

    Article • Physical Chemistry Chemical Physics, January 2025, Royal Society of Chemistry

    Prof Chiara Cappelli

  21. Fully Polarizable Multiconfigurational Self-Consistent Field/Fluctuating Charges Approach

    Article • Journal of Chemical Theory and Computation, November 2024, American Chemical Society (ACS)

    Prof Chiara Cappelli

  22. Towards a complete description of the reaction mechanisms between nitrenium ions and water

    Article • Journal of Molecular Modeling, October 2024, Springer Science + Business Media

    Prof Chiara Cappelli

  23. Atomistic Multiscale Modeling of Colloidal Plasmonic Nanoparticles

    Article • ACS Physical Chemistry Au, October 2024, American Chemical Society (ACS)

    Prof Chiara Cappelli

  24. Real-Time Formulation of Atomistic Electromagnetic Models for Plasmonics

    Article • The Journal of Physical Chemistry C, October 2024, American Chemical Society (ACS)

    Prof Chiara Cappelli

  25. When Tautomers Matter: UV‐Vis Absorption Spectra of Hypoxanthine in Aqueous Solution from Fully Atomistic Simulations

    Article • ChemPhysChem, July 2024, Wiley

    Prof Chiara Cappelli

  26. The Role of Hydrogen Bonding in the Raman Spectral Signals of Caffeine in Aqueous Solution

    Article • Molecules, June 2024, MDPI AG

    Prof Chiara Cappelli

  27. Computational Spectroscopy of Aqueous Solutions: The Underlying Role of Conformational Sampling

    Article • The Journal of Physical Chemistry B, May 2024, American Chemical Society (ACS)

    Prof Chiara Cappelli

  28. Deciphering the structure of deep eutectic solvents: A computational study from the solute's viewpoint

    Article • Journal of Molecular Liquids, April 2024, Elsevier

    Prof Chiara Cappelli

  29. Close-Up Look at Electronic Spectroscopic Signatures of Common Pharmaceuticals in Solution

    Article • The Journal of Physical Chemistry B, February 2024, American Chemical Society (ACS)

    Prof Chiara Cappelli

  30. Effective fully polarizable QM/MM approaches to compute Raman and Raman Optical Activity spectra in aqueous solution

    Article • Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy, January 2024, Elsevier

    Prof Chiara Cappelli

  31. Encapsulation of charged halogens by the 512 water cage

    Article • Physical Chemistry Chemical Physics, January 2024, Royal Society of Chemistry

    Prof Chiara Cappelli

  32. Interactions and reactivity in crystalline intermediates of mechanochemical cyclorhodation reactions

    Article • Physical Chemistry Chemical Physics, January 2024, Royal Society of Chemistry

    Prof Chiara Cappelli

  33. Multiscale modeling of surface enhanced fluorescence

    Article • Nanoscale Advances, January 2024, Royal Society of Chemistry

    Prof Chiara Cappelli

  34. Multiscale Frozen Density Embedding/Molecular Mechanics Approach for Simulating Magnetic Response Properties of Solvated Systems

    Article • Journal of Chemical Theory and Computation, December 2023, American Chemical Society (ACS)

    Prof Chiara Cappelli

  35. Computational Insights into the Adsorption of Ligands on Gold Nanosurfaces

    Article • The Journal of Physical Chemistry A, November 2023, American Chemical Society (ACS)

    Prof Chiara Cappelli

  36. Towards a cost-effective modeling of fluorescence in the condensed phase

    Article • Dyes and Pigments, July 2023, Elsevier

    Prof Chiara Cappelli

  37. QM/Classical Modeling of Surface Enhanced Raman Scattering Based on Atomistic Electromagnetic Models

    Article • Journal of Chemical Theory and Computation, June 2023, American Chemical Society (ACS)

    Prof Chiara Cappelli

  38. Correction to “Going Beyond the Limits of Classical Atomistic Modeling of Plasmonic Nanostructures”

    Article • The Journal of Physical Chemistry C, March 2023, American Chemical Society (ACS)

    Prof Chiara Cappelli

  39. Water Maintains the UV–Vis Spectral Features During the Insertion of Anionic Naproxen and Ibuprofen into Model Cell Membranes

    Article • The Journal of Physical Chemistry B, March 2023, American Chemical Society (ACS)

    Prof Chiara Cappelli

  40. Integrated Multiscale Multilevel Approach to Open Shell Molecular Systems

    Article • Journal of Chemical Theory and Computation, February 2023, American Chemical Society (ACS)

    Prof Chiara Cappelli

  41. UV-Resonance Raman Spectra of Systems in Complex Environments: A Multiscale Modeling Applied to Doxorubicin Intercalated into DNA

    Article • Journal of Chemical Information and Modeling, February 2023, American Chemical Society (ACS)

    Prof Chiara Cappelli

  42. Strain-Induced Plasmon Confinement in Polycrystalline Graphene

    Article • ACS Photonics, January 2023, American Chemical Society (ACS)

    Prof Chiara Cappelli

  43. Continuum vs. atomistic approaches to computational spectroscopy of solvated systems

    Article • Chemical Communications, January 2023, Royal Society of Chemistry

    Prof Chiara Cappelli

  44. Assessing the quality of QM/MM approaches to describe vacuo-to-water solvatochromic shifts

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

    Prof Chiara Cappelli

  45. Dissecting Bonding Interactions in Cysteine Dimers

    Article • Molecules, December 2022, MDPI AG

    Prof Chiara Cappelli

  46. Multiple Facets of Modeling Electronic Absorption Spectra of Systems in Solution

    Article • ACS Physical Chemistry Au, November 2022, American Chemical Society (ACS)

    Prof Chiara Cappelli

  47. Do We Really Need Quantum Mechanics to Describe Plasmonic Properties of Metal Nanostructures?

    Article • ACS Photonics, September 2022, American Chemical Society (ACS)

    Prof Chiara Cappelli

  48. Amide Spectral Fingerprints are Hydrogen Bonding-Mediated

    Article • The Journal of Physical Chemistry Letters, June 2022, American Chemical Society (ACS)

    Prof Chiara Cappelli

  49. Absorption Properties of Large Complex Molecular Systems: The DFTB/Fluctuating Charge Approach

    Article • Journal of Chemical Theory and Computation, February 2022, American Chemical Society (ACS)

    Prof Chiara Cappelli

  50. Ring Vibrations to Sense Anionic Ibuprofen in Aqueous Solution as Revealed by Resonance Raman

    Article • Molecules, January 2022, MDPI AG

    Prof Chiara Cappelli

  51. Formation and evolution of C–C, C–O, CO and C–N bonds in chemical reactions of prebiotic interest

    Article • RSC Advances, January 2022, Royal Society of Chemistry

    Prof Chiara Cappelli

  52. In silico design of graphene plasmonic hot-spots

    Article • Nanoscale Advances, January 2022, Royal Society of Chemistry

    Prof Chiara Cappelli

  53. Going Beyond the Limits of Classical Atomistic Modeling of Plasmonic Nanostructures

    Article • The Journal of Physical Chemistry C, October 2021, American Chemical Society (ACS)

    Prof Chiara Cappelli

  54. Quantum Mechanics/Fluctuating Charge Protocol to Compute Solvatochromic Shifts

    Article • Journal of Chemical Theory and Computation, October 2021, American Chemical Society (ACS)

    Prof Chiara Cappelli

  55. Thermodynamics and Intermolecular Interactions during the Insertion of Anionic Naproxen into Model Cell Membranes

    Article • The Journal of Physical Chemistry B, September 2021, American Chemical Society (ACS)

    Prof Chiara Cappelli

  56. A polarizable three-layer frozen density embedding/molecular mechanics approach

    Article • The Journal of Chemical Physics, April 2021, American Institute of Physics

    Prof Chiara Cappelli

  57. Multilevel Density Functional Theory

    Article • Journal of Chemical Theory and Computation, January 2021, American Chemical Society (ACS)

    Prof Chiara Cappelli

  58. A molecular twist on hydrophobicity

    Article • Chemical Science, January 2021, Royal Society of Chemistry

    Prof Chiara Cappelli, Santiago Agudelo Gomez

  59. Simulating Absorption Spectra of Flavonoids in Aqueous Solution: A Polarizable QM/MM Study

    Article • Molecules, December 2020, MDPI AG

    Prof Chiara Cappelli

  60. Calculation of Linear and Non-linear Electric Response Properties of Systems in Aqueous Solution: A Polarizable Quantum/Classical Approach with Quantum Repulsion Effects

    Article • Journal of Chemical Theory and Computation, October 2020, American Chemical Society (ACS)

    Prof Chiara Cappelli

  61. Graphene Plasmonics: Fully Atomistic Approach for Realistic Structures

    Article • The Journal of Physical Chemistry Letters, August 2020, American Chemical Society (ACS)

    Prof Chiara Cappelli

  62. Absorption spectra of xanthines in aqueous solution: a computational study

    Article • Physical Chemistry Chemical Physics, January 2020, Royal Society of Chemistry

    Prof Chiara Cappelli

  63. Molecular spectroscopy of aqueous solutions: a theoretical perspective

    Article • Chemical Society Reviews, January 2020, Royal Society of Chemistry

    Prof Chiara Cappelli

  64. Theory and algorithms for chiroptical properties and spectroscopies of aqueous systems

    Article • Physical Chemistry Chemical Physics, January 2020, Royal Society of Chemistry

    Prof Chiara Cappelli

  65. Evolution of Bonding during the Insertion of Anionic Ibuprofen into Model Cell Membranes

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

    Prof Chiara Cappelli

  66. Electronic transitions for a fully polarizable QM/MM approach based on fluctuating charges and fluctuating dipoles: Linear and corrected linear response regimes

    Article • The Journal of Chemical Physics, November 2019, American Institute of Physics

    Prof Chiara Cappelli

  67. Quantum Confinement Effects on Solvatochromic Shifts of Molecular Solutes

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

    Prof Chiara Cappelli

  68. Calculation of IR Spectra with a Fully Polarizable QM/MM Approach Based on Fluctuating Charges and Fluctuating Dipoles

    Article • Journal of Chemical Theory and Computation, August 2019, American Chemical Society (ACS)

    Prof Chiara Cappelli

  69. Fully Polarizable QM/Fluctuating Charge Approach to Two-Photon Absorption of Aqueous Solutions

    Article • Journal of Chemical Theory and Computation, June 2019, American Chemical Society (ACS)

    Prof Chiara Cappelli

  70. Effective yet reliable computation of hyperfine coupling constants in solution by a QM/MM approach: Interplay between electrostatics and non-electrostatic effects

    Article • The Journal of Chemical Physics, March 2019, American Institute of Physics

    Prof Chiara Cappelli

  71. Polarizable QM/MM Approach with Fluctuating Charges and Fluctuating Dipoles: The QM/FQFμ Model

    Article • Journal of Chemical Theory and Computation, March 2019, American Chemical Society (ACS)

    Prof Chiara Cappelli

  72. A classical picture of subnanometer junctions: an atomistic Drude approach to nanoplasmonics

    Article • Nanoscale, January 2019, Royal Society of Chemistry

    Prof Chiara Cappelli

  73. A combined experimental and theoretical study of optical rotatory dispersion for (R)-glycidyl methyl ether in aqueous solution

    Article • Physical Chemistry Chemical Physics, January 2019, Royal Society of Chemistry

    Prof Chiara Cappelli

  74. Interplay between conformational and solvent effects in UV-visible absorption spectra: curcumin tautomers as a case study

    Article • Physical Chemistry Chemical Physics, January 2019, Royal Society of Chemistry

    Prof Chiara Cappelli

  75. Simulating vertical excitation energies of solvated dyes: From continuum to polarizable discrete modeling

    Article • International Journal of Quantum Chemistry, July 2018, Wiley

    Prof Chiara Cappelli

  76. On the nature of charge-transfer excitations for molecules in aqueous solution: a polarizable QM/MM study

    Article • Theoretical Chemistry Accounts, May 2018, Springer Science + Business Media

    Prof Chiara Cappelli

  77. A polarizable embedding approach to second harmonic generation (SHG) of molecular systems in aqueous solutions

    Article • Theoretical Chemistry Accounts, May 2018, Springer Science + Business Media

    Prof Chiara Cappelli

  78. Evaluation of Hyperpolarizability from the Solvatochromic Method: Thiophene Containing Push–Pull Cationic Dyes as a Case Study

    Article • The Journal of Physical Chemistry C, January 2018, American Chemical Society (ACS)

    Prof Chiara Cappelli

  79. A 4,4′-bis(2-benzoxazolyl)stilbene luminescent probe: assessment of aggregate formation through photophysics experiments and quantum-chemical calculations

    Article • Physical Chemistry Chemical Physics, January 2018, Royal Society of Chemistry

    Prof Chiara Cappelli

  80. Effective computational route towards vibrational optical activity spectra of chiral molecules in aqueous solution

    Article • Physical Chemistry Chemical Physics, January 2018, Royal Society of Chemistry

    Prof Chiara Cappelli

  81. A General Route to Include Pauli Repulsion and Quantum Dispersion Effects in QM/MM Approaches

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

    Prof Chiara Cappelli

  82. Polarizable Embedding Approach for the Analytical Calculation of Raman and Raman Optical Activity Spectra of Solvated Systems

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

    Prof Chiara Cappelli

  83. Understanding the interplay between the solvent and nuclear rearrangements in the negative solvatochromism of a push–pull flexible quinolinium cation

    Article • Physical Chemistry Chemical Physics, January 2017, Royal Society of Chemistry

    Prof Chiara Cappelli

  84. Integrated QM/polarizable MM/continuum approaches to model chiroptical properties of strongly interacting solute-solvent systems

    Article • International Journal of Quantum Chemistry, July 2016, Wiley

    Prof Chiara Cappelli

  85. Origin invariance in vibrational resonance Raman optical activity

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

    Prof Chiara Cappelli

  86. The Electronic Circular Dichroism of Nicotine in Aqueous Solution: A Test Case for Continuum and Mixed Explicit-Continuum Solvation Approaches

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

    Prof Chiara Cappelli

  87. Optical rotatory dispersion of methyloxirane in aqueous solution: assessing the performance of density functional theory in combination with a fully polarizable QM/MM/PCM approach

    Article • Optical Materials Express, December 2014, Optical Society of America (OSA)

    Prof Chiara Cappelli

  88. A benchmark study of electronic excitation energies, transition moments, and excited-state energy gradients on the nicotine molecule

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

    Prof Chiara Cappelli

  89. An integrated computational tool to model the broadening of the absorption bands of flexible dyes in solution: cationic chromophores as test cases

    Article • Physical Chemistry Chemical Physics, October 2014, Royal Society of Chemistry

    Prof Chiara Cappelli

  90. Combination of Transient 2D-IR Experiments and Ab Initio Computations Sheds Light on the Formation of the Charge-Transfer State in Photoexcited Carbonyl Carotenoids

    Article • The Journal of Physical Chemistry B, August 2014, American Chemical Society (ACS)

    Prof Chiara Cappelli

  91. Cobalt complexes able to bind dioxygen: Thermodynamic studies and DFT calculations

    Article • Inorganica Chimica Acta, June 2014, Elsevier

    Professor Vieri Fusi, Prof Chiara Cappelli

  92. Stereoelectronic, Vibrational, and Environmental Contributions to Polarizabilities of Large Molecular Systems: A Feasible Anharmonic Protocol

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

    Prof Chiara Cappelli

  93. Ultrafast resonance energy transfer in the umbelliferone–alizarin bichromophore

    Article • Physical Chemistry Chemical Physics, January 2014, Royal Society of Chemistry

    Malgorzata Biczysko, Prof Chiara Cappelli

  94. A Robust and Effective Time-Independent Route to the Calculation of Resonance Raman Spectra of Large Molecules in Condensed Phases with the Inclusion of Duschinsky, Herzberg–Teller, Anharmonic, and Environmental Effects

    Article • Journal of Chemical Theory and Computation, December 2013, American Chemical Society (ACS)

    Prof Chiara Cappelli

  95. Conformational Analysis of Gly–Ala–NHMe in D2O and DMSO Solutions: A Two-Dimensional Infrared Spectroscopy Study

    Article • The Journal of Physical Chemistry B, November 2013, American Chemical Society (ACS)

    Prof Chiara Cappelli

  96. An integrated experimental and quantum-chemical investigation on the vibrational spectra of chlorofluoromethane

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

    Malgorzata Biczysko, Prof Chiara Cappelli

  97. Anharmonic theoretical simulations of infrared spectra of halogenated organic compounds

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

    Malgorzata Biczysko, Prof Chiara Cappelli

  98. Development of a Virtual Spectrometer for Chiroptical Spectroscopies: The Case of Nicotine

    Article • Chirality, July 2013, Wiley

    Prof Chiara Cappelli

  99. Duschinsky, Herzberg–Teller, and Multiple Electronic Resonance Interferential Effects in Resonance Raman Spectra and Excitation Profiles. The Case of Pyrene

    Article • Journal of Chemical Theory and Computation, July 2013, American Chemical Society (ACS)

    Prof Chiara Cappelli

  100. Effective time-independent studies on resonance Raman spectroscopy of trans-stilbene including the Duschinsky effect

    Article • Molecular Physics, June 2013, Taylor & Francis

    Prof Chiara Cappelli

  101. A gauge invariant multiscale approach to magnetic spectroscopies in condensed phase: General three-layer model, computational implementation and pilot applications

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

    Prof Chiara Cappelli

  102. In Situ Observation of Biotite Dissolution at pH 1 Using Advanced Optical Microscopy

    Article • Crystal Growth & Design, June 2013, American Chemical Society (ACS)

    Prof Chiara Cappelli

  103. Vertical Electronic Excitations in Solution with the EOM-CCSD Method Combined with a Polarizable Explicit/Implicit Solvent Model

    Article • Journal of Chemical Theory and Computation, June 2013, American Chemical Society (ACS)

    Prof Chiara Cappelli

  104. Tuning of NMR and EPR parameters by vibrational averaging and environmental effects: an integrated computational approach

    Article • Molecular Physics, May 2013, Taylor & Francis

    Prof Chiara Cappelli

  105. The Optical Rotation of Methyloxirane in Aqueous Solution: A Never Ending Story?

    Article • Journal of Chemical Theory and Computation, March 2013, American Chemical Society (ACS)

    Prof Chiara Cappelli

  106. Computational Design, Synthesis, and Mechanochromic Properties of New Thiophene‐Based π‐Conjugated Chromophores

    Article • Chemistry - A European Journal, December 2012, Wiley

    Malgorzata Biczysko, Dr Andrea Pucci, Prof Chiara Cappelli

  107. Calculation and analysis of the harmonic vibrational frequencies in molecules at extreme pressure: Methodology and diborane as a test case

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

    Roberto Cammi, Prof Chiara Cappelli

  108. Analytical First and Second Derivatives for a Fully Polarizable QM/Classical Hamiltonian

    Article • Journal of Chemical Theory and Computation, October 2012, American Chemical Society (ACS)

    Prof Chiara Cappelli

  109. Linear Response Theory and Electronic Transition Energies for a Fully Polarizable QM/Classical Hamiltonian

    Article • Journal of Chemical Theory and Computation, October 2012, American Chemical Society (ACS)

    Prof Chiara Cappelli

  110. Toward Ab Initio Anharmonic Vibrational Circular Dichroism Spectra in the Condensed Phase

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

    Prof Chiara Cappelli

  111. Integrated computational approaches for spectroscopic studies of molecular systems in the gas phase and in solution: pyrimidine as a test case

    Article • Theoretical Chemistry Accounts, April 2012, Springer Science + Business Media

    Malgorzata Biczysko, Prof Chiara Cappelli

  112. Modelling vibrational coupling in DNA oligomers: a computational strategy combining QM and continuum solvation models

    Article • Theoretical Chemistry Accounts, February 2012, Springer Science + Business Media

    Prof Chiara Cappelli

  113. Toward an Accurate Modeling of Optical Rotation for Solvated Systems: Anharmonic Vibrational Contributions Coupled to the Polarizable Continuum Model

    Article • Journal of Chemical Theory and Computation, January 2012, American Chemical Society (ACS)

    Prof Chiara Cappelli

  114. Implementation and validation of a multi-purpose virtual spectrometer for large systems in complex environments

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

    Malgorzata Biczysko, Prof Chiara Cappelli

  115. Time‐Independent Approach to Vibrational Spectroscopies

    Article • October 2011, Wiley

    Malgorzata Biczysko, Prof Chiara Cappelli

  116. Erratum: “Towards an accurate description of anharmonic infrared spectra in solution within the polarizable continuum model: Reaction field, cavity field and nonequilibrium effects” [J. Chem. Phys. 135, 104505 (2011)]

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

    Prof Chiara Cappelli

  117. Towards an accurate description of anharmonic infrared spectra in solution within the polarizable continuum model: Reaction field, cavity field and nonequilibrium effects

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

    Prof Chiara Cappelli

  118. Modeling solvent effects on chiroptical properties

    Article • Chirality, August 2011, Wiley

    Prof Chiara Cappelli

  119. Effect of lactate, glycine, and citrate on the kinetics of montmorillonite dissolution

    Article • American Mineralogist, May 2011, Mineralogical Society of America

    Prof Chiara Cappelli

  120. Effective Time-Independent Calculations of Vibrational Resonance Raman Spectra of Isolated and Solvated Molecules Including Duschinsky and Herzberg–Teller Effects

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

    Prof Chiara Cappelli

  121. Cavity field effects within a polarizable continuum model of solvation: Application to the calculation of electronic circular dichroism spectra of R‐(+)‐3‐methyl‐cyclopentanone

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

    Prof Chiara Cappelli

  122. David Bishop's approach to vibrational dynamic contributions to molecular properties: Application to Jones and magnetoelectric birefringences in diatomic molecules

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

    Prof Chiara Cappelli

  123. On the Calculation of Vibrational Frequencies for Molecules in Solution Beyond the Harmonic Approximation

    Article • Journal of Chemical Theory and Computation, April 2010, American Chemical Society (ACS)

    Prof Chiara Cappelli

  124. Toward a Quantum-Mechanical Description of 2D-IR Spectra of Solvated Systems: The Vibrational Mode Coupling within A Polarizable Continuum Model

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

    Prof Chiara Cappelli

  125. From Molecular Electrostatic Potentials to Solvation Models and Ending with Biomolecular Photophysical Processes

    Article • February 2010, Wiley

    Prof Chiara Cappelli

  126. Structures and Properties of Electronically Excited Chromophores in Solution from the Polarizable Continuum Model Coupled to the Time-Dependent Density Functional Theory

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

    Prof Chiara Cappelli

  127. Properties of Excited States of Molecules in Solution Described with Continuum Solvation Models

    Article • January 2009, Springer Science + Business Media

    Prof Chiara Cappelli

  128. Erratum: “Density-functional and electron correlated study of five linear birefringences—Kerr, Cotton–Mouton, Buckingham, Jones and magnetoelectric—in gaseous benzene” [J. Chem. Phys. 121, 8814 (2004)]; “Density-functional study of electric and magneti...

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

    Prof Chiara Cappelli

  129. Modulation of the Optical Response of Polyethylene Films Containing Luminescent Perylene Chromophores

    Article • The Journal of Physical Chemistry B, March 2008, American Chemical Society (ACS)

    Dr Andrea Pucci, Prof Chiara Cappelli

  130. Modeling the Solvation of Peptides. The Case of (s)-N-Acetylproline Amide in Liquid Water

    Article • The Journal of Physical Chemistry B, February 2008, American Chemical Society (ACS)

    Prof Chiara Cappelli

  131. Ab Initio Study of the Magneto‐Optical Rotation of Diastereoisomers

    Article • ChemPhysChem, February 2008, Wiley

    Prof Chiara Cappelli

  132. Properties and Spectroscopies

    Article • November 2007, Wiley

    Prof Chiara Cappelli

  133. How the Environment Controls Absorption and Fluorescence Spectra of PRODAN:  A Quantum-Mechanical Study in Homogeneous and Heterogeneous Media

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

    Prof Chiara Cappelli

  134. Modification and photostabilization of low density polyethylene film by photodecomposition of various diazo-compounds and methyl azidocarboxylate

    Article • Polymer Degradation and Stability, May 2007, Elsevier

    Dr Jaroslav Mosnacek, Prof Chiara Cappelli

  135. Conferring dichroic properties and optical responsiveness to polyolefins through organic chromophores and metal nanoparticles

    Article • Progress in Organic Coatings, February 2007, Elsevier

    Dr Andrea Pucci, Prof Chiara Cappelli

  136. A quantum mechanical polarizable continuum model for the calculation of resonance Raman spectra in condensed phase

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

    Prof Chiara Cappelli

  137. Towards the design of highly selective recognition sites into molecular imprinting polymers: A computational approach

    Article • Biosensors and Bioelectronics, July 2006, Elsevier

    Dr Gianluca Ciardelli, Prof Chiara Cappelli

  138. Density-functional-theory study of the electric-field-induced second harmonic generation (EFISHG) of push–pull phenylpolyenes in solution

    Article • Chemical Physics Letters, July 2006, Elsevier

    Prof Chiara Cappelli

  139. Characterization of Supramolecular Polyphenol−Chromium(III) Clusters by Molecular Dynamics Simulations

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

    Prof Chiara Cappelli

  140. Solvent Effects on Raman Optical Activity Spectra Calculated Using the Polarizable Continuum Model

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

    Prof Chiara Cappelli

  141. Dichroic Properties of Bis(benzoxazolyl)stilbene and Bis(benzoxazolyl)thiophene Dispersed into Oriented Polyethylene Films:  A Combined Experimental and Density Functional Theory Approach

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

    Dr Andrea Pucci, Prof Chiara Cappelli

  142. A computational study of some electric and magnetic properties of gaseous BF3 and BCl3

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

    Prof Chiara Cappelli

  143. Quantum Mechanical Polarizable Continuum Model Approach to the Kerr Effect of Pure Liquids

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

    Prof Chiara Cappelli

  144. Density-functional theory study of electric and magnetic properties of hexafluorobenzene in the vapor phase

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

    Prof Chiara Cappelli

  145. Toward the Supramolecular Structure of Collagen:  A Molecular Dynamics Approach

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

    Prof Chiara Cappelli

  146. Environmental Effects on the Spectroscopic Properties of Gallic Acid:  A Combined Classical and Quantum Mechanical Study

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

    Prof Chiara Cappelli

  147. Understanding the Accelerating Effect of ε-Caprolactam on the Formation of Urethane Linkages

    Article • Macromolecules, January 2005, American Chemical Society (ACS)

    Prof Chiara Cappelli

  148. Computational study of conformational and chiroptical properties of (2R,3S,4R)‐(+)‐3,3′,4,4′,7‐flavanpentol

    Article • Chirality, January 2005, Wiley

    Prof Chiara Cappelli

  149. Effect of the environment on vibrational infrared and circular dichroism spectra of (s)‐proline

    Article • International Journal of Quantum Chemistry, January 2005, Wiley

    Prof Chiara Cappelli

  150. Infrared linear dichroism in stretched films: Quantum mechanical approach within the polarizable continuum model

    Article • International Journal of Quantum Chemistry, January 2005, Wiley

    Prof Chiara Cappelli

  151. Density-functional and electron correlated study of five linear birefringences—Kerr, Cotton–Mouton, Buckingham, Jones, and magnetoelectric—in gaseous benzene

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

    Prof Chiara Cappelli

  152. Understanding the Structural and Binding Properties of Collagen:  A Theoretical Perspective

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

    Prof Chiara Cappelli

  153. Second-order Mø øller–Plesset second derivatives for the polarizable continuum model: theoretical bases and application to solvent effects in electrophilic bromination of ethylene

    Article • Theoretical Chemistry Accounts, January 2004, Springer Science + Business Media

    Prof Chiara Cappelli

  154. Prediction of Solvent Effects on Vibrational Absorption Intensities and Raman Activities in Solution within the Polarizable Continuum Model:  A Study on Push−Pull Molecules

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

    Prof Chiara Cappelli

  155. Combining Theory and Experiment to Study the Photooxidation of Polyethylene and Polypropylene

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

    Prof Chiara Cappelli

  156. The Cotton–Mouton effect of furan and its homologues in the gas phase, for the pure liquids and in solution

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

    Prof Chiara Cappelli

  157. Vibrational Circular Dichroism within the Polarizable Continuum Model:  A Theoretical Evidence of Conformation Effects and Hydrogen Bonding for (S)-(−)-3-Butyn-2-ol in CCl4 Solution

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

    Prof Chiara Cappelli

  158. Molecular properties in solution described with a continuum solvation model

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

    Prof Chiara Cappelli

  159. On the Calculation of Infrared Intensities in Solution within the Polarizable Continuum Model

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

    Prof Chiara Cappelli

  160. Solvent Effects on trans/gauche Conformational Equilibria of Substituted Chloroethanes:  a Polarizable Continuum Model Study

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

    Prof Chiara Cappelli

  161. The Cotton–Mouton effect of gaseous N2, CO, CO2, N2O, OCS and CS2: a density functional approach to high-order mixed electric and magnetic properties

    Article • Chemical Physics Letters, October 2001, Elsevier

    Prof Chiara Cappelli

  162. Electronic and vibrational dynamic solvent effects on Raman spectra

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

    Prof Chiara Cappelli

  163. Theoretical Approach to the Calculation of Vibrational Raman Spectra in Solution within the Polarizable Continuum Model

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

    Prof Chiara Cappelli

  164. Solvent effects on vibrational modes: ab-initio calculations, scaling and solvent functions with applications to the carbonyl stretch of dialkyl ketones

    Article • Journal of Molecular Structure THEOCHEM, July 2001, Elsevier

    Prof Chiara Cappelli

  165. Nonequilibrium formulation of infrared frequencies and intensities in solution: Analytical evaluation within the polarizable continuum model

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

    Prof Chiara Cappelli