Benedetta Mennucci Italian chemist (1969-)
Mennucci, Benedetta.
Mennucci, Benedetta, 1969-
VIAF ID: 164903174 (Personal)
Permalink: http://viaf.org/viaf/164903174
Preferred Forms
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100 0 _ ‡a Benedetta Mennucci ‡c Italian chemist (1969-)
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200 _ 1 ‡a Mennucci ‡b , Benedetta
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100 1 _ ‡a Mennucci, Benedetta
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100 1 _ ‡a Mennucci, Benedetta
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100 1 _ ‡a Mennucci, Benedetta
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100 1 _ ‡a Mennucci, Benedetta ‡d 1969-
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4xx's: Alternate Name Forms (7)
5xx's: Related Names (1)
Works
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Continuum solvation models in chemical physics, 2007: |
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Negative solvatochromism of push–pull biphenyl compounds: a theoretical study |
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Non covalent interactions in RNA and DNA base pairs: a quantum-mechanical study of the coupling between solvent and electronic density |
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Nonequilibrium Environment Dynamics in a Frequency-Dependent Polarizable Embedding Model |
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Nonequilibrium formulation of infrared frequencies and intensities in solution: Analytical evaluation within the polarizable continuum model |
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Nonplasmonic Metal Particles as Excitation Energy Transfer Acceptors: an Unexpected Efficiency Revealed by Quantum Mechanics |
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Nonsymmetric bent-core liquid crystals based on a 1,3,4-thiadiazole core unit and their nematic mesomorphism |
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On the performance of continuum solvation methods. A comment on "Universal approaches to solvation modeling". |
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On the photophysics of carotenoids: a multireference DFT study of peridinin. |
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On the TD-DFT accuracy in determining single and double bonds in excited-state structures of organic molecules |
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Optical Signatures of OBO Fluorophores: A Theoretical Analysis. |
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Orientational order of fluorinated mesogens containing the 1,3,2-dioxaborinane ring: a multidisciplinary approach |
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Orientational order of two fluoro- and isothiocyanate-substituted nematogens by combination of 13C NMR spectroscopy and DFT calculations |
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Perspective Collections in the Limelight |
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Photoinduced electron transfer in 5-bromouracil labeled DNA. A contrathermodynamic mechanism revisited by electron transfer theories |
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Photoprocessus non adiabatiques dans les fragments d'acide nucléique et autres chromophores biologiquement actifs. |
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Photoprotection and triplet energy transfer in higher plants: the role of electronic and nuclear fluctuations. |
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Photosynthetic light-harvesting is tuned by the heterogeneous polarizable environment of the protein |
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Planar vs. twisted intramolecular charge transfer mechanism in Nile Red: new hints from theory |
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Plasmon-controlled light-harvesting: design rules for biohybrid devices via multiscale modeling |
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Polarizable embedding QM/MM: the future gold standard for complex (bio)systems? |
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Polarizable QM/Classical Approaches for the Modeling of Solvation Effects on UV-Vis and Fluorescence Spectra: An Integrated Strategy. |
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A polarizable QM/MM description of environment effects on NMR shieldings: from solvated molecules to pigment–protein complexes |
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Polarizable QM/MM Multiconfiguration Self-Consistent Field Approach with State-Specific Corrections: Environment Effects on Cytosine Absorption Spectrum |
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Predicting infinite dilution activity coefficients with the group contribution solvation model: an extension of its applicability to aqueous systems |
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Prediction of optical rotation using density functional theory: 6,8-dioxabicyclo[3.2.1]octanes |
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Preface |
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Probing the interactions between disulfide-based ligands and gold nanoparticles using a functionalised fluorescent perylene-monoimide dye. |
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Properties and Spectroscopies |
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Publisher’s Note: “A time-dependent polarizable continuum model: Theory and application” [J. Chem. Phys. 122, 154501 (2005)] |
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QM/MM Approaches for the Modeling of Photoinduced Processes in Biological Systems |
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Quantum Calculations in Solution for Large to Very Large Molecules: A New Linear Scaling QM/Continuum Approach. |
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Quantum chemical modeling of the cardiolipin headgroup |
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Quantum Chemical Studies of Light Harvesting |
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Quantum, classical, and hybrid QM/MM calculations in solution: general implementation of the ddCOSMO linear scaling strategy. |
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Quantum mechanical calculations coupled with a dynamical continuum model for the description of dielectric relaxation: Time dependent Stokes shift of coumarin C153 in polar solvents |
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Quantum mechanical methods applied to excitation energy transfer: a comparative analysis on excitation energies and electronic couplings. |
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A quantum mechanical strategy to investigate the structure of liquids: the cases of acetonitrile, formamide, and their mixture |
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Quantum-mechanical studies of NMR properties of solutes in liquid crystals: a new strategy to determine orientational order parameters. |
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Radiative and nonradiative decay rates of a molecule close to a metal particle of complex shape. |
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Reaching Out with Physical Chemistry |
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Response of Scalar Fields and Hydrogen Bonding to Excited-State Molecular Solvation of Carbonyl Compounds |
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Self-consistent quantum mechanical model for the description of excitation energy transfers in molecules at interfaces. |
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Shaping excitons in light-harvesting proteins through nanoplasmonics |
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Simple Protocol for Capturing Both Linear-Response and State-Specific Effects in Excited-State Calculations with Continuum Solvation Models |
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Simulation of Electronic Circular Dichroism of Nucleic Acids: From the Structure to the Spectrum |
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Solute—solvent electrostatic interactions with non-homogeneous radial dielectric functions |
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Solvatation als Ursache für die unerwartete Nucleophilie-Reihung von Peroxid-Anionen |
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Solvation Accounts for the Counterintuitive Nucleophilicity Ordering of Peroxide Anions. |
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Solvation at Surfaces and Interfaces: A Quantum-Mechanical/Continuum Approach Including Nonelectrostatic Contributions |
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Solvation dynamics in acetonitrile: a study incorporating solute electronic response and nuclear relaxation |
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Solvation of coumarin 153 in supercritical fluoroform |
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Solvation of N3-at the Water Surface: The Polarizable Continuum Model Approach |
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Solvent Effects on Cyanine Derivatives: A PCM Investigation |
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Solvent Effects on Linear and Nonlinear Optical Properties of Donor−Acceptor Polyenes: Investigation of Electronic and Vibrational Components in Terms of Structure and Charge Distribution Changes |
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Solvent Effects on Nuclear Shieldings: Continuum or Discrete Solvation Models To Treat Hydrogen Bond and Polarity Effects? |
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Solvent effects on static and dynamic polarizability and hyperpolarizabilities of acetonitrile |
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Solvent effects on the electronic absorption spectrum of camphor using continuum, discrete or explicit approaches |
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Solvent polarity scales revisited: a ZINDO-PCM study of the solvatochromism of betaine-30 |
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Spatial and Electronic Correlations in the PE545 Light-Harvesting Complex |
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Structure versus solvent effects on nonlinear optical properties of push-pull systems: a quantum-mechanical study based on a polarizable continuum model. |
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Structures and Properties of Electronically Excited Chromophores in Solution from the Polarizable Continuum Model Coupled to the Time-Dependent Density Functional Theory |
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A Subsystem TDDFT Approach for Solvent Screening Effects on Excitation Energy Transfer Couplings |
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Successes & challenges in the atomistic modeling of light-harvesting and its photoregulation |
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Superexchange-mediated electronic energy transfer in a model dyad |
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Surface-Enhanced Fluorescence within a Metal Nanoparticle Array: The Role of Solvent and Plasmon Couplings |
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Surface Hopping within an Exciton Picture. An Electrostatic Embedding Scheme |
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Synthesis, Chiroptical Properties and Density Functional Theory Calculations of 3,3’-Biphenyl-2,2’-BiTropone |
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A Synthetic Oxygen Sensor for Plants Based on Animal Hypoxia Signaling |
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TD-DFT Assessment of Functionals for Optical 0-0 Transitions in Solvated Dyes |
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A TDDFT/MMPol/PCM model for the simulation of exciton-coupled circular dichroism spectra |
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Theoretical models and computational applications of molecular phenomena involving the environment effect : dottorato di ricerca, 11. ciclo / Benedetta Mennucci ; supervisor: Jacopo Tomasi ; external supervisor: Benoit Champagne |
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A theoretical study of the copper(I)-catalyzed 1,3-dipolar cycloaddition reaction in dabco-based ionic liquids: the anion effect on regioselectivity. |
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Towards large scale hybrid QM/MM dynamics of complex systems with advanced point dipole polarizable embeddings |
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