Roberto Improta

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Quantum mechanical study of the conformational behavior of proline and 4R‐hydroxyproline dipeptide analogues in vacuum and in aqueous solution

Caterina Benzi, Roberto Improta, Giovanni Scalmani, 2002, J. Comput. Chem..

Building cavities in a fluid of spherical or rod‐like particles: A contribution to the solvation free energy in isotropic and anisotropic polarizable continuum model

Caterina Benzi, Roberto Improta, Vincenzo Barone, 2005, J. Comput. Chem..

Can TD‐DFT calculations accurately describe the excited states behavior of stacked nucleobases? The cytosine dimer as a test case

Roberto Improta, Vincenzo Barone, Fabrizio Santoro, 2008, J. Comput. Chem..

Conformational analysis of the tyrosine dipeptide analogue in the gas phase and in aqueous solution by a density functional/continuum solvent model

Roberto Improta, Vincenzo Barone, Nadia Rega, 2002, J. Comput. Chem..

Insights for an Accurate Comparison of Computational Data to Experimental Absorption and Emission Spectra: Beyond the Vertical Transition Approximation.

Roberto Improta, Fabrizio Santoro, Javier Cerezo, 2013, Journal of chemical theory and computation.

Assessing the reliability of density functional methods in the conformational study of polypeptides: The treatment of intraresidue nonbonding interactions

Roberto Improta, Vincenzo Barone, V. Barone, 2004, J. Comput. Chem..

A state-specific polarizable continuum model time dependent density functional theory method for excited state calculations in solution.

Roberto Improta, Giovanni Scalmani, Vincenzo Barone, 2006, The Journal of chemical physics.

A parameter-free quantum-mechanical approach for calculating electron-transfer rates for large systems in solution.

Roberto Improta, Vincenzo Barone, V. Barone, 2006, Chemphyschem : a European journal of chemical physics and physical chemistry.

Quantum mechanical computations and spectroscopy: from small rigid molecules in the gas phase to large flexible molecules in solution.

Roberto Improta, Vincenzo Barone, Nadia Rega, 2008, Accounts of chemical research.

Computation of protein pK’s values by an integrated density functional theory/Polarizable Continuum Model approach

Roberto Improta, Vincenzo Barone, Nadia Rega, 2004 .

A polarizable continuum approach for the study of heterogeneous dielectric environments.

Roberto Improta, Vincenzo Barone, Maurizio Cossi, 2006, The Journal of chemical physics.

Understanding the role of stereoelectronic effects in determining collagen stability. 2. A quantum mechanical/molecular mechanical study of (Proline-Proline-Glycine)(n) polypeptides.

Caterina Benzi, Roberto Improta, Vincenzo Barone, 2002, Journal of the American Chemical Society.

Bond distances in polypeptide backbones depend on the local conformation.

Roberto Improta, Luciana Esposito, Luigi Vitagliano, 2015, Acta crystallographica. Section D, Biological crystallography.

Contribution of dipole–dipole interactions to the stability of the collagen triple helix

Roberto Improta, Luigi Vitagliano, R. Berisio, 2008, Protein science : a publication of the Protein Society.