Giovanni Scalmani

发表

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..

Charge transfer excitations in TDDFT: A ghost‐hunter index

Marco Campetella, Giovanni Scalmani, Carlo Adamo, 2017, J. Comput. Chem..

Computational Spectroscopy of Large Systems in Solution: The DFTB/PCM and TD-DFTB/PCM Approach.

Giovanni Scalmani, Vincenzo Barone, Ivan Carnimeo, 2013, Journal of chemical theory and computation.

Energies, structures, and electronic properties of molecules in solution with the C‐PCM solvation model

Giovanni Scalmani, Vincenzo Barone, Nadia Rega, 2003, J. Comput. Chem..

How are the charge transfer descriptors affected by the quality of the underpinning electronic density?

Marco Campetella, Giovanni Scalmani, Carlo Adamo, 2018, J. Comput. Chem..

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Giovanni Scalmani, Carlo Adamo, Ilaria Ciofini, 2021, J. Comput. Chem..

Theoretical Study of a New Building Block for Organic Conductors: Tetrathiapentalene and Its Radical Cation

Giovanni Scalmani, Vincenzo Barone, Carlo Adamo, 1999 .

Two-Component Noncollinear Time-Dependent Spin Density Functional Theory for Excited State Calculations.

Giovanni Scalmani, Michael J Frisch, Joshua J Goings, 2017, Journal of chemical theory and computation.

Assessment of the efficiency of long-range corrected functionals for some properties of large compounds.

Giovanni Scalmani, Carlo Adamo, Denis Jacquemin, 2007, The Journal of chemical physics.

New developments in the polarizable continuum model for quantum mechanical and classical calculations on molecules in solution

Giovanni Scalmani, Vincenzo Barone, Maurizio Cossi, 2002 .

Non covalent interactions in RNA and DNA base pairs: a quantum-mechanical study of the coupling between solvent and electronic density.

Giovanni Scalmani, Benedetta Mennucci, Filippo Lipparini, 2009, Physical chemistry chemical physics : PCCP.

Gaussian 09W, revision A. 02

Giovanni Scalmani, Vincenzo Barone, Benedetta Mennucci, 2009 .

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.

Polarizable dielectric model of solvation with inclusion of charge penetration effects

Giovanni Scalmani, Vincenzo Barone, Maurizio Cossi, 2001 .

First hyperpolarizability of polymethineimine with long-range corrected functionals.

Giovanni Scalmani, Carlo Adamo, Denis Jacquemin, 2007, The Journal of chemical physics.

Absorption and emission spectra in gas-phase and solution using TD-DFT: Formaldehyde and benzene as case studies

Giovanni Scalmani, Carlo Adamo, Denis Jacquemin, 2006 .

Self-Consistent Field and Polarizable Continuum Model: A New Strategy of Solution for the Coupled Equations.

Giovanni Scalmani, Benedetta Mennucci, Michael J Frisch, 2011, Journal of chemical theory and computation.

Quantum Calculations in Solution for Large to Very Large Molecules: A New Linear Scaling QM/Continuum Approach.

Benjamin Stamm, Giovanni Scalmani, Yvon Maday, 2014, The journal of physical chemistry letters.

Can short-range hybrids describe long-range-dependent properties?

Giovanni Scalmani, Thomas M Henderson, Artur F Izmaylov, 2009, The Journal of chemical physics.

Quantifying Electron Delocalization in Electrides.

Giovanni Scalmani, Michael J Frisch, Benjamin G Janesko, 2016, Journal of chemical theory and computation.

Quantifying solvated electrons' delocalization.

Giovanni Scalmani, Michael J Frisch, Benjamin G Janesko, 2015, Physical chemistry chemical physics : PCCP.

A TD-DFT investigation of ground and excited state properties in indoline dyes used for dye-sensitized solar cells.

Giovanni Scalmani, Carlo Adamo, Ilaria Ciofini, 2009, Physical chemistry chemical physics : PCCP.

Geometries and properties of excited states in the gas phase and in solution: theory and application of a time-dependent density functional theory polarizable continuum model.

Jacopo Tomasi, Roberto Cammi, Giovanni Scalmani, 2006, The Journal of chemical physics.

Formation and relaxation of excited states in solution: a new time dependent polarizable continuum model based on time dependent density functional theory.

Jacopo Tomasi, Roberto Cammi, Giovanni Scalmani, 2006, The Journal of chemical physics.

Importance of solvation in understanding the chiroptical spectra of natural products in solution phase: garcinia acid dimethyl ester.

Giovanni Scalmani, Carmelo Rizzo, Edward K. Hawkins, 2011, Journal of natural products.

Electron Delocalization Range in Atoms and on Molecular Surfaces.

Giovanni Scalmani, Michael J Frisch, Benjamin G Janesko, 2016, Journal of chemical theory and computation.

Noncollinear density functional theory having proper invariance and local torque properties

Giovanni Scalmani, Michael J. Frisch, Gustavo E. Scuseria, 2013 .

Studies of the ground and excited-state surfaces of the retinal chromophore using CAM-B3LYP.

Giovanni Scalmani, Michael J Frisch, Rika Kobayashi, 2010, The journal of physical chemistry. B.

Time-dependent density functional theory investigation of the absorption, fluorescence, and phosphorescence spectra of solvated coumarins.

Giovanni Scalmani, Carlo Adamo, Denis Jacquemin, 2006, The Journal of chemical physics.

A variational formulation of the polarizable continuum model.

Giovanni Scalmani, Benedetta Mennucci, Eric Cancès, 2010, The Journal of chemical physics.

Continuous surface charge polarizable continuum models of solvation. I. General formalism.

Giovanni Scalmani, Michael J Frisch, M. Frisch, 2010, The Journal of chemical physics.

Practical computation of electronic excitation in solution: vertical excitation model

Giovanni Scalmani, Benedetta Mennucci, Donald G. Truhlar, 2011 .

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

Giovanni Scalmani, Vincenzo Barone, Chiara Cappelli, 2012, Journal of chemical theory and computation.

How far do electrons delocalize?

Giovanni Scalmani, Michael J Frisch, Benjamin G Janesko, 2014, The Journal of chemical physics.

Quantum, classical, and hybrid QM/MM calculations in solution: general implementation of the ddCOSMO linear scaling strategy.

Benjamin Stamm, Giovanni Scalmani, Yvon Maday, 2014, The Journal of chemical physics.