Benedetta Mennucci
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Italian chemist
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Physical Chemistry
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Chemistry
Benedetta Mennucci's Degrees
- PhD Chemistry Consorzio ICoN
Why Is Benedetta Mennucci Influential?
(Suggest an Edit or Addition)According to Wikipedia, Benedetta Mennucci is an Italian theoretical chemist who is professor at the University of Pisa. She is a developer of the Polarizable continuum model. Early life and education Mennucci obtained her Laurea in Chemistry in 1994 and her Ph.D. award in Chemistry in 1999. The PhD thesis had the title "Theoretical Models and Computational Applications of Molecular Phenomena Involving the Environment Effect".
Benedetta Mennucci's Published Works
Number of citations in a given year to any of this author's works
Total number of citations to an author for the works they published in a given year. This highlights publication of the most important work(s) by the author
Published Works
- Quantum mechanical continuum solvation models. (2005) (11376)
- A new integral equation formalism for the polarizable continuum model: Theoretical background and applications to isotropic and anisotropic dielectrics (1997) (4939)
- Gaussian 09W, revision A. 02 (2009) (3323)
- Continuum solvation models: A new approach to the problem of solute’s charge distribution and cavity boundaries (1997) (2022)
- The IEF version of the PCM solvation method: an overview of a new method addressed to study molecular solutes at the QM ab initio level (1999) (1737)
- Evaluation of Solvent Effects in Isotropic and Anisotropic Dielectrics and in Ionic Solutions with a Unified Integral Equation Method: Theoretical Bases, Computational Implementation, and Numerical Applications (1997) (1553)
- Ab initio study of ionic solutions by a polarizable continuum dielectric model (1998) (1182)
- Definition of the hydrogen bond (IUPAC Recommendations 2011) (2011) (1126)
- 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. (2006) (1055)
- Defining the hydrogen bond: An account (IUPAC Technical Report) (2011) (710)
- Polarizable continuum model (2012) (592)
- Polarizable Continuum Model (PCM) Calculations of Solvent Effects on Optical Rotations of Chiral Molecules (2002) (509)
- Formation and relaxation of excited states in solution: a new time dependent polarizable continuum model based on time dependent density functional theory. (2006) (421)
- TD-DFT Assessment of Functionals for Optical 0-0 Transitions in Solvated Dyes. (2012) (368)
- New applications of integral equations methods for solvation continuum models: ionic solutions and liquid crystals (1998) (353)
- What is solvatochromism? (2010) (333)
- Recent Advances in the Description of Solvent Effects with the Polarizable Continuum Model (1998) (329)
- Excited states and solvatochromic shifts within a nonequilibrium solvation approach: A new formulation of the integral equation formalism method at the self-consistent field, configuration interaction, and multiconfiguration self-consistent field level (1998) (288)
- On the Metric of Charge Transfer Molecular Excitations: A Simple Chemical Descriptor. (2013) (279)
- Excited-state calculations with TD-DFT: from benchmarks to simulations in complex environments. (2011) (276)
- Linear response theory for the polarizable continuum model (1999) (243)
- Electronic excitation energies of molecules in solution: state specific and linear response methods for nonequilibrium continuum solvation models. (2005) (238)
- Quantum Chemical Studies of Light Harvesting. (2017) (226)
- Molecular properties in solution described with a continuum solvation model (2002) (225)
- Electronic Energy Transfer in Condensed Phase Studied by a Polarizable QM/MM Model. (2009) (223)
- Choosing a Functional for Computing Absorption and Fluorescence Band Shapes with TD-DFT. (2013) (211)
- Continuum Solvation Models in Chemical Physics (2007) (193)
- Self-Consistent-Field Calculation of Pauli Repulsion and Dispersion Contributions to the Solvation Free Energy in the Polarizable Continuum Model (1997) (189)
- Second-Order Møller-Plesset Analytical Derivatives for the Polarizable Continuum Model Using the Relaxed Density Approach (1999) (187)
- Practical computation of electronic excitation in solution: vertical excitation model (2011) (180)
- Electronic excitation energies of molecules in solution within continuum solvation models: investigating the discrepancy between state-specific and linear-response methods. (2005) (172)
- The ONIOM-PCM method: Combining the hybrid molecular orbital method and the polarizable continuum model for solvation. Application to the geometry and properties of a merocyanine in solution (2001) (156)
- On the performance of continuum solvation methods. A comment on "Universal approaches to solvation modeling". (2009) (153)
- Structures and properties of electronically excited chromophores in solution from the polarizable continuum model coupled to the time-dependent density functional theory. (2009) (152)
- How solvent controls electronic energy transfer and light harvesting. (2007) (150)
- Continuum solvation models in chemical physics : from theory to applications (2007) (138)
- Excitation energy transfer (EET) between molecules in condensed matter: a novel application of the polarizable continuum model (PCM). (2004) (135)
- Comment on “Reaction field treatment of charge penetration” [J. Chem. Phys. 112, 5558 (2000)] (2001) (133)
- Continuum Solvation Models: What Else Can We Learn from Them? (2010) (126)
- Planar vs. twisted intramolecular charge transfer mechanism in Nile Red: new hints from theory. (2010) (123)
- Mechanistic insights into cobalt( II / III )-catalyzed C – H oxidation: a combined theoretical and experimental study † (2015) (120)
- Fluorescence Enhancement of Chromophores Close to Metal Nanoparticles. Optimal Setup Revealed by the Polarizable Continuum Model (2009) (120)
- Fretting about FRET: failure of the ideal dipole approximation. (2009) (118)
- Photosynthetic light-harvesting is tuned by the heterogeneous polarizable environment of the protein. (2011) (117)
- A variational formulation of the polarizable continuum model. (2010) (117)
- Analytical Hartree–Fock calculation of the dynamical polarizabilities α, β, and γ of molecules in solution (1996) (116)
- A QM/MM Approach Using the AMOEBA Polarizable Embedding: From Ground State Energies to Electronic Excitations. (2016) (109)
- An Integrated Effective Fragment—Polarizable Continuum Approach to Solvation: Theory and Application to Glycine (2002) (109)
- How solvent controls electronic energy transfer and light harvesting: toward a quantum-mechanical description of reaction field and screening effects. (2007) (108)
- Benchmarking Time-Dependent Density Functional Theory for Excited State Geometries of Organic Molecules in Gas-Phase and in Solution. (2013) (106)
- Delocalized excitons in natural light-harvesting complexes (2018) (99)
- Theoretical Study of the Photophysics of Adenine in Solution: Tautomerism, Deactivation Mechanisms, and Comparison with the 2-Aminopurine Fluorescent Isomer (2001) (98)
- An attempt to bridge the gap between computation and experiment for nonlinear optical properties: Macroscopic susceptibilities in solution (2000) (97)
- Electronic Excitations in Solution: The Interplay between State Specific Approaches and a Time-Dependent Density Functional Theory Description. (2015) (97)
- Modeling solvent effects on chiroptical properties. (2011) (94)
- Analytical first derivatives of molecular surfaces with respect to nuclear coordinates (1996) (94)
- Multiconfigurational self-consistent field linear response for the polarizable continuum model: Theory and application to ground and excited-state polarizabilities of para-nitroaniline in solution (2003) (94)
- Modeling environment effects on spectroscopies through QM/classical models. (2013) (93)
- On the Calculation of Local Field Factors for Microscopic Static Hyperpolarizabilities of Molecules in Solution with the Aid of Quantum-Mechanical Methods (1998) (93)
- Modulation of the optical response of polyethylene films containing luminescent perylene chromophores. (2008) (89)
- Definition of the Hydrogen Bond (2010) (89)
- Analytical derivatives for geometry optimization in solvation continuum models. I. Theory (1998) (87)
- Analytical free energy second derivatives with respect to nuclear coordinates: Complete formulation for electrostatic continuum solvation models (1999) (86)
- 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 (1998) (85)
- Solvent effects on nuclear shieldings: continuum or discrete solvation models to treat hydrogen bond and polarity effects? (2001) (83)
- Glycine and alanine: a theoretical study of solvent effects upon energetics and molecular response properties (2000) (82)
- Nuclear magnetic shieldings in solution: Gauge invariant atomic orbital calculation using the polarizable continuum model (1999) (80)
- How to model solvation of peptides? Insights from a quantum-mechanical and molecular dynamics study of N-methylacetamide. 1. Geometries, infrared, and ultraviolet spectra in water. (2005) (78)
- Hydrogen bond versus polar effects: an ab initio analysis on n --> pi* absorption spectra and N nuclear shieldings of diazines in solution. (2002) (73)
- On the TD-DFT accuracy in determining single and double bonds in excited-state structures of organic molecules. (2010) (72)
- Medium effects on the properties of chemical systems: An overview of recent formulations in the polarizable continuum model (PCM) (1999) (71)
- 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 (2002) (71)
- Fast Domain Decomposition Algorithm for Continuum Solvation Models: Energy and First Derivatives. (2013) (70)
- A Subsystem TDDFT Approach for Solvent Screening Effects on Excitation Energy Transfer Couplings. (2010) (70)
- Hybrid QM/MM Molecular Dynamics with AMOEBA Polarizable Embedding. (2017) (68)
- Ab Initio Study of the Electronic Excited States in 4-(N,N-Dimethylamino)benzonitrile with Inclusion of Solvent Effects: The Internal Charge Transfer Process (2000) (67)
- Toward a molecular scale interpretation of excitation energy transfer in solvated bichromophoric systems. (2005) (67)
- Perspective: Polarizable continuum models for quantum-mechanical descriptions. (2016) (65)
- Toward a Unified Modeling of Environment and Bridge-Mediated Contributions to Electronic Energy Transfer: A Fully Polarizable QM/MM/PCM Approach. (2012) (65)
- The Fenna-Matthews-Olson protein revisited: a fully polarizable (TD)DFT/MM description. (2014) (65)
- The effects of solvation in the theoretical spectra of cationic dyes (2005) (64)
- Environmental effects on the spectroscopic properties of gallic acid: a combined classical and quantum mechanical study. (2005) (64)
- Nonsymmetric bent-core liquid crystals based on a 1,3,4-thiadiazole core unit and their nematic mesomorphism (2011) (64)
- Analytical derivatives for geometry optimization in solvation continuum models. II. Numerical applications (1998) (63)
- Multiscale modelling of photoinduced processes in composite systems (2019) (63)
- Prediction of optical rotation using density functional theory: 6,8-dioxabicyclo[3.2.1]octanes (2000) (61)
- Defining the hydrogen bond: an account (2011) (61)
- Ultrafast light harvesting dynamics in the cryptophyte phycocyanin 645. (2007) (60)
- How the environment controls absorption and fluorescence spectra of PRODAN: a quantum-mechanical study in homogeneous and heterogeneous media. (2008) (59)
- Theoretical study of guanine from gas phase to aqueous solution: role of tautomerism and its implications in absorption and emission spectra (2001) (59)
- A second-order, quadratically convergent multiconfigurational self-consistent field polarizable continuum model for equilibrium and nonequilibrium solvation (2002) (58)
- Does Förster theory predict the rate of electronic energy transfer for a model dyad at low temperature? (2008) (57)
- Chromophore-protein coupling beyond nonpolarizable models: understanding absorption in green fluorescent protein. (2015) (57)
- An Ab Initio Description of the Excitonic Properties of LH2 and Their Temperature Dependence. (2016) (56)
- The role of the environment in electronic energy transfer: a molecular modeling perspective. (2011) (56)
- Calculation and analysis of the harmonic vibrational frequencies in molecules at extreme pressure: methodology and diborane as a test case. (2012) (56)
- Ab Initio Calculations of 17O NMR-Chemical Shifts for Water. The Limits of PCM Theory and the Role of Hydrogen-Bond Geometry and Cooperativity (2004) (55)
- Radiative and nonradiative decay rates of a molecule close to a metal particle of complex shape. (2004) (54)
- A Quantum Chemical Interpretation of Two-Dimensional Electronic Spectroscopy of Light-Harvesting Complexes. (2017) (53)
- Towards the elaboration of a QM method to describe molecular solutes under the effect of a very high pressure (2008) (53)
- Charge transfer from the carotenoid can quench chlorophyll excitation in antenna complexes of plants (2020) (53)
- A time-dependent polarizable continuum model: theory and application. (2005) (52)
- Energy flow in the cryptophyte PE545 antenna is directed by bilin pigment conformation. (2013) (51)
- Nonequilibrium formulation of infrared frequencies and intensities in solution: Analytical evaluation within the polarizable continuum model (2000) (51)
- Polarizable embedding QM/MM: the future gold standard for complex (bio)systems? (2020) (51)
- Geometry Optimization in Polarizable QM/MM Models: The Induced Dipole Formulation. (2014) (51)
- Polarity-sensitive fluorescent probes in lipid bilayers: bridging spectroscopic behavior and microenvironment properties. (2011) (51)
- Fine control of chlorophyll-carotenoid interactions defines the functionality of light-harvesting proteins in plants (2017) (50)
- Solvent Effects on the Indirect Spin–Spin Coupling Constants of Benzene: The DFT-PCM Approach (2003) (50)
- Toward Reliable Prediction of the Energy Ladder in Multichromophoric Systems: A Benchmark Study on the FMO Light-Harvesting Complex. (2013) (50)
- On the photophysics of carotenoids: a multireference DFT study of peridinin. (2013) (49)
- Density functional study of the optical rotation of glucose in aqueous solution. (2004) (49)
- How to model solvent effects on molecular properties using quantum chemistry? Insights from polarizable discrete or continuum solvation models. (2007) (49)
- Surface-Enhanced Fluorescence within a Metal Nanoparticle Array: The Role of Solvent and Plasmon Couplings (2011) (49)
- Solute—solvent electrostatic interactions with non-homogeneous radial dielectric functions (1994) (48)
- Optical Signatures of OBO Fluorophores: A Theoretical Analysis. (2014) (47)
- The role of charge-transfer states in the spectral tuning of antenna complexes of purple bacteria (2018) (47)
- Solvent Effects on the Electronic Spectra: An Extension of the Polarizable Continuum Model to the ZINDO Method (2004) (46)
- Carotenoids and light-harvesting: from DFT/MRCI to the Tamm-Dancoff approximation. (2015) (46)
- Quantum, classical, and hybrid QM/MM calculations in solution: general implementation of the ddCOSMO linear scaling strategy. (2014) (45)
- Medium effects on the properties of chemical systems: Electric and magnetic response of donor–acceptor systems within the polarizable continuum model (1999) (45)
- Coupling to Charge Transfer States is the Key to Modulate the Optical Bands for Efficient Light Harvesting in Purple Bacteria. (2018) (44)
- Towards a molecular scale interpretation of excitation energy transfer in solvated bichromophoric systems. II. The through-bond contribution. (2007) (44)
- Thiazole orange (TO) as a light-switch probe: a combined quantum-mechanical and spectroscopic study. (2011) (44)
- Comprar Continuum Solvation Models in Chemical Physics: Theory and Applications | Benedetta Mennucci | 9780470029381 | Wiley (2007) (43)
- MCSCF Study of the SN2 Menshutkin Reaction in Aqueous Solution within the Polarizable Continuum Model (1998) (43)
- Electronic excitation energies in solution at equation of motion CCSD level within a state specific polarizable continuum model approach. (2010) (43)
- Classical Force Fields Tailored for QM Applications: Is It Really a Feasible Strategy? (2017) (43)
- Quantum Chemical Modeling of the Photoinduced Activity of Multichromophoric Biosystems (2019) (42)
- Correction of cavity‐induced errors in polarization charges of continuum solvation models (1998) (41)
- An investigation of the photophysical properties of minor groove bound and intercalated DAPI through quantum-mechanical and spectroscopic tools. (2013) (41)
- Molecular basis of the exciton-phonon interactions in the PE545 light-harvesting complex. (2014) (40)
- Modern Theories of Continuum Models (2007) (38)
- The escaped charge problem in solvation continuum models (2001) (38)
- Plasmon-controlled light-harvesting: design rules for biohybrid devices via multiscale modeling. (2013) (38)
- Polarizable molecular dynamics in a polarizable continuum solvent. (2015) (37)
- Solvent polarity scales revisited: a ZINDO-PCM study of the solvatochromism of betaine-30 (2006) (36)
- Towards an ab initio description of the optical spectra of light-harvesting antennae: application to the CP29 complex of photosystem II. (2015) (36)
- Coherence in carotenoid-to-chlorophyll energy transfer (2018) (36)
- Theoretical study of the SN2 reaction of Cl−(H2O)+CH3Cl using our own N-layered integrated molecular orbital and molecular mechanics polarizable continuum model method (ONIOM, PCM) (2004) (36)
- Combining classical molecular dynamics and quantum mechanical methods for the description of electronic excitations: The case of carotenoids (2016) (36)
- Solvation dynamics in acetonitrile: a study incorporating solute electronic response and nuclear relaxation. (2005) (35)
- A quantum mechanical polarizable continuum model for the calculation of resonance Raman spectra in condensed phase (2007) (35)
- Toward a General Formulation of Dispersion Effects for Solvation Continuum Models. (2010) (35)
- On the effect of Pauli repulsion and dispersion on static molecular polarizabilities and hyperpolarizabilities in solution (1998) (35)
- Quantum Calculations in Solution for Large to Very Large Molecules: A New Linear Scaling QM/Continuum Approach. (2014) (35)
- A TDDFT/MMPol/PCM model for the simulation of exciton-coupled circular dichroism spectra. (2014) (34)
- A theoretical model of solvation in continuum anisotropic dielectrics (1995) (34)
- Atomic Detail of Protein Folding Revealed by an Ab Initio Reappraisal of Circular Dichroism. (2018) (33)
- Probing the interactions between disulfide-based ligands and gold nanoparticles using a functionalised fluorescent perylene-monoimide dye. (2010) (33)
- Dispersion and repulsion contributions to the solvation free energy: Comparison of quantum mechanical and classical approaches in the polarizable continuum model (2006) (33)
- Polarizable QM/MM Multiconfiguration Self-Consistent Field Approach with State-Specific Corrections: Environment Effects on Cytosine Absorption Spectrum. (2015) (32)
- Absolute configuration of natural cyclohexene oxides by time dependent density functional theory calculation of the optical rotation: the absolute configuration of (-)-sphaeropsidone and (-)-episphaeropsidone revised. (2007) (32)
- How to model solvation of peptides? Insights from a quantum mechanical and molecular dynamics study of N-methylacetamide. 2. 15N and 17O nuclear shielding in water and in acetone. (2005) (32)
- Superexchange-mediated electronic energy transfer in a model dyad. (2010) (32)
- Limits and potentials of quantum chemical methods in modelling photosynthetic antennae. (2015) (31)
- Structure versus solvent effects on nonlinear optical properties of push-pull systems: a quantum-mechanical study based on a polarizable continuum model. (2009) (31)
- The Cotton–Mouton effect of furan and its homologues in the gas phase, for the pure liquids and in solution (2003) (31)
- The role of magnetic-electric coupling in exciton-coupled ECD spectra: the case of bis-phenanthrenes. (2015) (30)
- Excited State Dipole Moments in Solution: Comparison between State-Specific and Linear-Response TD-DFT Values. (2018) (30)
- Excited-State Decay Pathways of Molecular Rotors: Twisted Intermediate or Conical Intersection? (2016) (30)
- Using molecular dynamics and quantum mechanics calculations to model fluorescence observables. (2011) (30)
- The modeling of the absorption lineshape for embedded molecules through a polarizable QM/MM approach. (2018) (30)
- Time-dependent non-equilibrium dielectric response in QM/continuum approaches. (2015) (30)
- Refinements on solvation continuum models: Hydrogen-bond effects on the OH stretch in liquid water and methanol (2000) (29)
- Modeling absorption and fluorescence solvatochromism with QM/Classical approaches (2015) (29)
- Spatial and Electronic Correlations in the PE545 Light-Harvesting Complex. (2013) (28)
- Self-Consistent Field and Polarizable Continuum Model: A New Strategy of Solution for the Coupled Equations. (2011) (28)
- 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 (2003) (28)
- Introducing QMC/MMpol: Quantum Monte Carlo in Polarizable Force Fields for Excited States. (2016) (28)
- Towards large scale hybrid QM/MM dynamics of complex systems with advanced point dipole polarizable embeddings (2019) (27)
- EXAT: EXcitonic analysis tool (2018) (27)
- Quantum-Mechanical Continuum Solvation Study of the Polarizability of Halides at the Water/Air Interface (2004) (26)
- Solvation of coumarin 153 in supercritical fluoroform. (2006) (26)
- Impact of Electronic Fluctuations and Their Description on the Exciton Dynamics in the Light-Harvesting Complex PE545. (2017) (25)
- The Multiple Roles of the Protein in the Photoactivation of Orange Carotenoid Protein (2020) (25)
- Solvent effects on cyanine derivatives: a PCM investigation. (2014) (25)
- Excited-State Geometries of Solvated Molecules: Going Beyond the Linear-Response Polarizable Continuum Model. (2014) (24)
- Quantum mechanical polarizable continuum model approach to the Kerr effect of pure liquids. (2005) (24)
- Coupling Real-Time Time-Dependent Density Functional Theory with Polarizable Force Field. (2017) (24)
- Surface Hopping within an Exciton Picture. An Electrostatic Embedding Scheme. (2018) (24)
- Combining Microsolvation and Polarizable Continuum Studies: New Insights in the Rotation Mechanism of Amides in Water (2003) (24)
- Theoretical investigation of the mechanism and dynamics of intramolecular coherent resonance energy transfer in soft molecules: a case study of dithia-anthracenophane. (2010) (24)
- Electronic Excitations in Nonpolar Solvents: Can the Polarizable Continuum Model Accurately Reproduce Solvent Effects? (2015) (23)
- Modeling the solvation of peptides. The case of (s)-N-acetylproline amide in liquid water. (2008) (23)
- Successes & challenges in the atomistic modeling of light-harvesting and its photoregulation. (2020) (23)
- Time dependent solvation: a new frontier for quantum mechanical continuum models (2006) (23)
- Non covalent interactions in RNA and DNA base pairs: a quantum-mechanical study of the coupling between solvent and electronic density. (2009) (23)
- Simulation of Electronic Circular Dichroism of Nucleic Acids: From the Structure to the Spectrum. (2016) (22)
- Electrostatic versus Resonance Interactions in Photoreceptor Proteins: The Case of Rhodopsin. (2016) (22)
- Efficient Photoinduced Charge Separation in a BODIPY–C60 Dyad (2016) (22)
- Combined Experimental and Theoretical Study of Efficient and Ultrafast Energy Transfer in a Molecular Dyad (2014) (21)
- Solvent effects on the electronic absorption spectrum of camphor using continuum, discrete or explicit approaches (2010) (21)
- A theoretical and experimental investigation of the spectroscopic properties of a DNA-intercalator salphen-type Zn(II) complex. (2014) (21)
- The Dynamic Origin of Color Tuning in Proteins Revealed by a Carotenoid Pigment. (2018) (21)
- Nonplasmonic Metal Particles as Excitation Energy Transfer Acceptors: an Unexpected Efficiency Revealed by Quantum Mechanics (2009) (21)
- Excited-State Gradients in Polarizable QM/MM Models: An Induced Dipole Formulation. (2017) (20)
- Quantum chemical modeling of the cardiolipin headgroup. (2010) (20)
- Cavity field effects within a polarizable continuum model of solvation: Application to the calculation of electronic circular dichroism spectra of R‐(+)‐3‐methyl‐cyclopentanone (2011) (20)
- Solvent and vibrational effects on molecular electric properties. Static and dynamic polarizability and hyperpolarizabilities of urea in water (1998) (19)
- An ab initio time-dependent Hartree–Fock study of solvent effects on the polarizability and second hyperpolarizability of polyacetylene chains within the polarizable continuum model (1998) (19)
- 13C Chemical Shielding Tensors: A Combined Solid-State NMR and DFT Study of the Role of Small-Amplitude Motions (2011) (19)
- Electronic energy transfer in biomacromolecules (2018) (19)
- Excited state gradients for a state-specific continuum solvation approach: The vertical excitation model within a Lagrangian TDDFT formulation. (2017) (19)
- Solvation at surfaces and interfaces: A quantum-mechanical/continuum approach including nonelectrostatic contributions (2014) (18)
- Ab initio model to predict NMR shielding tensors for solutes in liquid crystals (2003) (18)
- MEP: a tool for interpretation and prediction. From molecular structure to solvation effects (1996) (17)
- Orientational order of fluorinated mesogens containing the 1,3,2-dioxaborinane ring: a multidisciplinary approach. (2009) (17)
- Cationic dye dimers: a theoretical study (2007) (17)
- A Synthetic Oxygen Sensor for Plants Based on Animal Hypoxia Signaling (2018) (17)
- Nonequilibrium Environment Dynamics in a Frequency-Dependent Polarizable Embedding Model. (2018) (17)
- Quantum Mechanical Approach to Solvent Effects on the Optical Properties of Metal Nanoparticles and Their Efficiency As Excitation Energy Transfer Acceptors (2010) (16)
- INTEGRAL EQUATION METHODS FOR MOLECULAR SCALE CALCULATIONS IN THE LIQUID PHASE (1999) (16)
- How to make continuum solvation incredibly fast in a few simple steps: A practical guide to the domain decomposition paradigm for the conductor-like screening model (2018) (16)
- Polarizable QM/Classical Approaches for the Modeling of Solvation Effects on UV-Vis and Fluorescence Spectra: An Integrated Strategy. (2018) (15)
- Multiscale Models for Light-Driven Processes. (2021) (15)
- Exceptionally low charge trapping enables highly efficient organic bulk heterojunction solar cells (2020) (15)
- Solvent effects on static and dynamic polarizability and hyperpolarizabilities of acetonitrile (1997) (15)
- The energy transfer model of nonphotochemical quenching: Lessons from the minor CP29 antenna complex of plants. (2020) (15)
- Can we control the electronic energy transfer in molecular dyads through metal nanoparticles? A QM/continuum investigation. (2013) (15)
- Exciton properties and optical spectra of light harvesting complex II from a fully atomistic description. (2020) (15)
- Single-chain self-folding in an amphiphilic copolymer: An integrated experimental and computational study (2019) (15)
- Binding of model polycyclic aromatic hydrocarbons and carbamate-pesticides to DNA, BSA, micelles and liposomes. (2019) (14)
- Excitation energy transfer in donor-bridge-acceptor systems: a combined quantum-mechanical/classical analysis of the role of the bridge and the solvent. (2014) (14)
- Hybrid QM/classical models: Methodological advances and new applications (2021) (14)
- Freezing of Molecular Motions Probed by Cryogenic Magic Angle Spinning NMR. (2014) (14)
- The Simulation of UV‐Vis Spectroscopy with Computational Methods (2010) (14)
- Plasmon enhanced light harvesting: multiscale modeling of the FMO protein coupled with gold nanoparticles. (2015) (14)
- A fast but accurate excitonic simulation of the electronic circular dichroism of nucleic acids: how can it be achieved? (2016) (14)
- Fluorescent dyes in the context of DNA-binding: The case of Thioflavin T (2017) (13)
- Modelling excitation energy transfer in covalently linked molecular dyads containing a BODIPY unit and a macrocycle. (2018) (13)
- Full cLR-PCM calculations of the solvatochromic effects on emission energies. (2014) (13)
- A different perspective for nonphotochemical quenching in plant antenna complexes (2021) (12)
- Photoprotection and triplet energy transfer in higher plants: the role of electronic and nuclear fluctuations. (2015) (12)
- Energy and energy derivatives for molecular solutes: Perspectives of application to hybrid quantum and molecular methods (1996) (12)
- From Molecular Electrostatic Potentials to Solvation Models and Ending with Biomolecular Photophysical Processes (2010) (12)
- Fluorescence and phosphorescence of acetone in neat liquid and aqueous solution studied by QM/MM and PCM approaches (2011) (12)
- Modelling vibrational coupling in DNA oligomers: a computational strategy combining QM and continuum solvation models (2012) (12)
- Solvation of N3- at the water surface: the polarizable continuum model approach. (2006) (12)
- Simple Protocol for Capturing Both Linear-Response and State-Specific Effects in Excited-State Calculations with Continuum Solvation Models. (2021) (12)
- Excited-State Vibrations of Solvated Molecules: Going Beyond the Linear-Response Polarizable Continuum Model. (2015) (12)
- Electron transfer in a radical ion pair: quantum calculations of the solvent reorganization energy. (2006) (12)
- Solvation Accounts for the Counterintuitive Nucleophilicity Ordering of Peroxide Anions. (2017) (12)
- Density-dependent formulation of dispersion-repulsion interactions in hybrid QM/MM models (2018) (12)
- 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 (2001) (12)
- The molecular mechanisms of light adaption in light-harvesting complexes of purple bacteria revealed by a multiscale modeling (2019) (12)
- Cavitation and Electrostatic Free Energy for Molecular Solutes in Liquid Crystals (1996) (11)
- Modeling hole transport in wet and dry DNA. (2010) (11)
- Density-Dependent Formulation of Dispersion-Repulsion Interactions in Hybrid Multiscale Quantum/Molecular Mechanics (QM/MM) Models. (2018) (11)
- A theoretical study of the copper(I)-catalyzed 1,3-dipolar cycloaddition reaction in dabco-based ionic liquids: the anion effect on regioselectivity. (2010) (11)
- Self-consistent quantum mechanical model for the description of excitation energy transfers in molecules at interfaces. (2006) (11)
- Unveiling solvents effect on excited-state polarizabilities with the corrected linear-response model. (2014) (11)
- Modeling excitation energy transfer in multi-BODIPY architectures. (2017) (10)
- Calculation of nonlinear optical susceptibilities of pure liquids within the Polarizable Continuum Model: the effect of the macroscopic nonlinear polarization at the output frequency (2003) (10)
- Integrated NMR and computational study of push-pull NLO probes: interplay of solvent and structural effects. (2011) (10)
- The key to the yellow-to-cyan tuning in the green fluorescent protein family is polarisation. (2019) (10)
- Time-Dependent Complete Active Space Embedded in a Polarizable Force Field. (2019) (10)
- A photosensitive liquid crystal studied by 14N NMR, 2H NMR, and DFT calculations. (2012) (10)
- Control of Coherences and Optical Responses of Pigment-Protein Complexes by Plasmonic Nanoantennae. (2016) (10)
- Coupled Cluster Theory with Induced-Dipole Polarizable Embedding for Ground and Excited States. (2019) (10)
- Molecular Mechanisms of Activation in the Orange Carotenoid Protein Revealed by Molecular Dynamics (2020) (10)
- An enhanced sampling QM/AMOEBA approach: The case of the excited state intramolecular proton transfer in solvated 3-hydroxyflavone. (2021) (9)
- Dye Stabilization and Wavelength Tunability in Lasing Fibers Based on DNA (2020) (9)
- Computational Modelling of the Solvent Effects on Molecular Properties: An Overview of the Polarizable Continuum Model (PCM) Approach (2003) (9)
- Correction of cavity-induced errors in polarization charges of continuum solvation models (1998) (9)
- Embedding effects on charge-transport parameters in molecular organic materials. (2007) (9)
- Excited state characterization of carbonyl containing carotenoids: a comparison between single and multireference descriptions. (2017) (9)
- Auramine O interaction with DNA: a combined spectroscopic and TD-DFT analysis. (2019) (9)
- Determination of Order Parameters in Laterally Fluorosubstituted Terphenyls by 19F-NMR, Optical and Dielectric Anisotropies (2011) (9)
- Elucidating the role of structural fluctuations, and intermolecular and vibronic interactions in the spectroscopic response of a bacteriophytochrome. (2020) (8)
- Predicting infinite dilution activity coefficients with the group contribution solvation model: an extension of its applicability to aqueous systems (2004) (8)
- Electronic couplings for photo-induced processes from subsystem time-dependent density-functional theory: The role of the diabatization. (2020) (8)
- Excited state Born-Oppenheimer molecular dynamics through coupling between time dependent DFT and AMOEBA. (2020) (8)
- Theoretical Quantification of the Modified Photoactivity of Photochromes Grafted on Metallic Nanoparticles (2016) (8)
- Understanding the influence of disorder on the exciton dynamics and energy transfer in Zn-phthalocyanine H-aggregates. (2018) (8)
- Is energy transfer limiting multiphotochromism? answers from ab initio quantifications. (2017) (8)
- Multireference perturbation configuration interaction methods for solvated systems described within the polarizable continuum model (1999) (8)
- Frenkel‐exciton decomposition analysis of circular dichroism and circularly polarized luminescence for multichromophoric systems (2018) (8)
- Electronic Couplings for Resonance Energy Transfer from CCSD Calculations: From Isolated to Solvated Systems. (2015) (8)
- Infrared linear dichroism in stretched films: Quantum mechanical approach within the polarizable continuum model (2005) (8)
- Critical assessment of solvent effects on absorption and fluorescence of 3HF in acetonitrile in the QM/PCM framework: A synergic computational and experimental study (2019) (7)
- A quantum mechanical strategy to investigate the structure of liquids: the cases of acetonitrile, formamide, and their mixture. (2008) (7)
- The Optical Rotation of Glucose Prototypes: A Local or a Global Property? (2007) (7)
- A polarisable QM/MM description of NMR chemical shifts of a photoreceptor protein (2020) (7)
- Self-consistent Reaction Field Methods (2002) (7)
- Response of Scalar Fields and Hydrogen Bonding to Excited-State Molecular Solvation of Carbonyl Compounds. (2008) (7)
- Quantum mechanical study of the solvent-dependence of electronic energy transfer rates in a Bodipy closely-spaced dyad. (2011) (6)
- Conformations of banana-shaped molecules studied by 2H NMR spectroscopy in liquid crystalline solvents. (2007) (6)
- Negative Solvatochromism in a N-Linked p-Pyridiniumcalix[4]arene Derivative. (2019) (6)
- Quantum-mechanical studies of NMR properties of solutes in liquid crystals: a new strategy to determine orientational order parameters. (2005) (6)
- In the Limelight. (2017) (6)
- Dissecting the Nature of Exciton Interactions in Ethyne-Linked Tetraarylporphyrin Arrays (2013) (6)
- The atomistic modeling of light-harvesting complexes from the physical models to the computational protocol. (2022) (6)
- Toward a Quantum-Mechanical Description of 2D-IR Spectra of Solvated Systems: The Vibrational Mode Coupling within A Polarizable Continuum Model (2010) (6)
- Solvation models for molecular properties: continuum versus discrete approaches (2008) (6)
- STRUCTURE AND PROPERTIES OF MOLECULAR SOLUTES IN ELECTRONIC EXCITED STATES: A POLARIZABLE CONTINUUM MODEL APPROACH BASED ON THE TIME-DEPENDENT DENSITY FUNCTIONAL THEORY (2008) (5)
- Negative solvatochromism of push–pull biphenyl compounds: a theoretical study (2015) (5)
- in light-harvesting proteins through nanoplasmonics † (2018) (5)
- Quantum Mechanical Models for Reactions in Solution (2002) (5)
- A strategy for the study of the interactions between metal-dyes and proteins with QM/MM approaches: the case of iron-gall dye. (2012) (5)
- Second-order Mø øller–Plesset second derivatives for the polarizable continuum model: theoretical bases and application to solvent effects in electrophilic bromination of ethylene (2004) (5)
- Protein control of photochemistry and transient intermediates in phytochromes (2022) (5)
- Excitonic splitting in conjugated molecular materials: A quantum mechanical model including interchain interactions and dielectric effects (2004) (5)
- Excited States of Xanthophylls Revisited: Toward the Simulation of Biologically Relevant Systems (2021) (5)
- Structure of the stress-related LHCSR1 complex determined by an integrated computational strategy (2021) (5)
- Energy, Structures, and Response Properties with a Fully Coupled QM/AMOEBA/ddCOSMO Implementation (2021) (5)
- Theoretical Modeling of the Symmetric (C2v) Electrophilic Attachment of Chlorine to Ethylene in Aqueous Solution (1999) (4)
- Computational Investigation of Structural and Spectroscopic Properties of LOV-Based Proteins with Improved Fluorescence (2021) (4)
- Molecules in solution (2003) (4)
- Photoinduced electron transfer in 5-bromouracil labeled DNA. A contrathermodynamic mechanism revisited by electron transfer theories. (2019) (4)
- From crystallographic data to the solution structure of photoreceptors: the case of the AppA BLUF domain (2021) (4)
- A polarizable QM/MM description of environment effects on NMR shieldings: from solvated molecules to pigment–protein complexes (2018) (4)
- A quantum chemical investigation of the solvatochromism of a phthalocyanine within a lipid bilayer: Comparison between continuum and atomistic models (2017) (4)
- The structural changes in the signaling mechanism of bacteriophytochromes in solution revealed by a multiscale computational investigation† (2021) (4)
- Electron and excitation energy transfers in covalently linked donor-acceptor dyads: mechanisms and dynamics revealed using quantum chemistry. (2017) (4)
- Uncovering the interactions driving carotenoid binding in light-harvesting complexes† (2021) (4)
- Ultrafast Transient Infrared Spectroscopy of Photoreceptors with Polarizable QM/MM Dynamics (2021) (4)
- The calculation of excited-state polarizabilities of solvated molecules (2004) (4)
- Quantum coherence and its interplay with protein environments in photosynthetic electronic energy transfer (2010) (4)
- Conformational analysis of Gly-Ala-NHMe in D(2)O and DMSO solutions: a two-dimensional infrared spectroscopy study. (2013) (4)
- Properties of Excited States of Molecules in Solution Described with Continuum Solvation Models (2009) (3)
- DFT Calculation of Deuterium Quadrupolar Tensor in Crystal Anthracene (2006) (3)
- FemEx—female excellence in theoretical and computational chemistry (2015) (3)
- Exciton transport in the PE545 complex: insight from atomistic QM/MM-based quantum master equations and elastic network models (2017) (3)
- How the molecular environment controls excitation energy transfer and light harvesting: A quantum mechanical model (2008) (3)
- Properties and Spectroscopies (2007) (3)
- Newton-X Platform: New Software Developments for Surface Hopping and Nuclear Ensembles (2022) (3)
- A fast method for electronic couplings in embedded multichromophoric systems (2022) (3)
- Trajectory Surface Hopping for a Polarizable Embedding QM/MM Formulation (2022) (2)
- Computational Studies of Environmental Effects and Their Interplay With Experiment (2016) (2)
- Which strategy for molecular probe design? An answer from the integration of spectroscopy and QM modeling. (2010) (2)
- Two-dimensional infrared spectroscopy of Glycine-L-Alanine-Methylamide (2009) (2)
- A New Perspective for Nonphotochemical Quenching in Plant Antenna Complexes (2021) (2)
- Multireference Perturbation CI methods for solvated systems described within the polarizable continuum model (1999) (2)
- Reaching Out with Physical Chemistry. (2016) (2)
- A ΔSCF model for excited states within a polarisable embedding (2022) (2)
- Interactions in Solvents and Solutions (2000) (2)
- The modeling and simulation of the liquid phase (2003) (1)
- The JPC Periodic Table. (2019) (1)
- The Molecular Mechanisms of Photoactivation of Orange Carotenoid Protein Revealed by Molecular Dynamics (2020) (1)
- Benchmarking TD-DFT for excited state geometries of organic molecules in gas-phase and in solution (2013) (1)
- Through‐bond Versus Through‐Space Contributions on Excitation Energy Transfer in Condensed Phase (2008) (1)
- Unravelling the ultrafast dynamics of a N-BODIPY compound (2022) (1)
- Orientational order of two fluoro- and isothiocyanate-substituted nematogens by combination of 13C NMR spectroscopy and DFT calculations. (2014) (1)
- Synthesis, chiroptical properties and density functional theory calculations of 3,3'-biphenyl-2,2'-bitropone. (2013) (1)
- Inside Cover: The Fenna–Matthews–Olson Protein Revisited: A Fully Polarizable (TD)DFT/MM Description (ChemPhysChem 15/2014) (2014) (1)
- Ultrafast Excited-State Dynamics of Carotenoids and the Role of the SX State (2022) (1)
- The role of charge-transfer states in the spectral tuning of antenna complexes of purple bacteria (2018) (1)
- Continuum models for excited states (2007) (1)
- Multiscale strategies for describing environment effects: From solvents to biomatrices (2022) (1)
- Steric hindrances and spectral distributions affecting energy transfer rate: A comparative study on specifically designed donor-acceptor pairs (2020) (1)
- Modeling Fluorescence Observables, Particularly for FRET Experiments, using Markov Chain Analysis of Molecular Dynamics and Quantum Mechanics Simulations (2012) (1)
- Discovering New Organic Materials through Computational Methods (2016) (0)
- Chapter 8 Systems in Solution (0)
- Interactions in Solvents and Solutions. Solvents and Solutions as Assemblies of Interacting Molecules (2003) (0)
- Molecular Dynamics with AMOEBA Polarizable Embedding (2017) (0)
- An investigation of the photophysical properties of minor groove bound and intercalated molecular probes for nucleic acids, through QM and spectroscopic tools (2013) (0)
- In the Limelight. (2017) (0)
- Editorial: 2017 in Perspective. (2018) (0)
- Probing aqueous ions with non-local Auger relaxation (2022) (0)
- A Prolific First Five Years (2015) (0)
- Development of classical models for the description of QM properties in photoinduced processes: the case of peridinin (2018) (0)
- Noncovalent Interactions and Environment Effects (2017) (0)
- Photonic nanowires and networks made of biopolymers with tailorable emission and lasing properties (2021) (0)
- MCSCF Study of Chemical Reactions in Solution within the Polarizable Continuum Model and VB Analysis of the Reaction Mechanism (2000) (0)
- Continuum Solvent Approaches (2013) (0)
- JPCL: A Dynamic Journal with a Global Reach. (2019) (0)
- Quantum mechanical models for systems in solution (2000) (0)
- Quantum-mechanical and spectral studies on the Thiazole Orange (TO) fluorophore: dimerisation and DNA intercalation (2011) (0)
- Excited state gradients within a polarizable QM/MM formulation (2017) (0)
- Modelling fluorescence of intercalating and minor groove binding molecular probes for nucleic acids: a combined quantum-mechanical and spectroscopic study (2012) (0)
- Systems in Solution (2003) (0)
- From Molecular ElectrostaticPotentials to Solvation Models and Ending with Biomolecular PhotophysicalProcesses, in Quantum Biochemistry (2010) (0)
- Perspective Collections in the Limelight. (2017) (0)
- Fine control of chlorophyll-carotenoid interactions defines the functionality of light-harvesting proteins in plants (2017) (0)
- The JPCL New Year's Editorial. (2017) (0)
- Coherence in carotenoid-to-chlorophyll energy transfer (2018) (0)
- Modeling the structural and spectroscopical changes of a bacteriophytochrome (0)
- S 1 Supporting information for : Pd ( II ) and Ni ( II ) complexes featuring a “ phosphasalen ” ligand : synthesis and DFT study (2011) (0)
- The JPC Periodic Table. (2019) (0)
- The Royal Society of in light-harvesting proteins through nanoplasmonics † (2018) (0)
- QM/MM Approaches for the Modeling of Photoinduced Processes in Biological Systems (2015) (0)
- In the Limelight: Perspective Collections on Perovskites. (2017) (0)
- Modelling environment effects on intercalating and minor groove-binding molecular probes for nuclear acids: a combined quantum-mechanical and spectroscopic study (2011) (0)
- Ground-state heterogeneity and vibrational energy redistribution in bacterial phytochrome observed with femtosecond 2D IR spectroscopy. (2023) (0)
- Fast Method for Excited-State Dynamics in Complex Systems and Its Application to the Photoactivation of a Blue Light Using Flavin Photoreceptor (2023) (0)
- Charge transfer from the carotenoid can quench chlorophyll excitation in antenna complexes of plants (2020) (0)
- 8 Interactions in Solvents and Solutions (2001) (0)
- Machine Learning Exciton Hamiltonians in Light-Harvesting Complexes (2023) (0)
- Review Article Modeling Solvent Effects on Chiroptical Properties (2011) (0)
- The JPC Periodic Table. (2019) (0)
- Publisher’s Note: “A time-dependent polarizable continuum model: Theory and application” [J. Chem. Phys. 122, 154501 (2005)] (2005) (0)
- Editorial: 2017 in Perspective. (2018) (0)
- Analytical Hartree-Fock Calculation of Dynamical Polarizabilities alpha, beta and gamma of Molecules in Solutions, (1996) (0)
- Excitonic Nature of Carotenoid–Phthalocyanine Dyads and Its Role in Transient Absorption Spectra (2022) (0)
- Towards accurate solvation free energies of large biological systems (2015) (0)
- How the pH Controls Photoprotection in the Light-Harvesting Complex of Mosses (2023) (0)
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