Maurizio Cossi
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Computer Science
Maurizio Cossi's Degrees
- PhD Computer Science University of Milan
- Bachelors Computer Science University of Milan
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(Suggest an Edit or Addition)Maurizio Cossi'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 Calculation of Molecular Energies and Energy Gradients in Solution by a Conductor Solvent Model (1998) (6512)
- Energies, structures, and electronic properties of molecules in solution with the C‐PCM solvation model (2003) (5741)
- Ab initio study of solvated molecules: A new implementation of the polarizable continuum model (1996) (2461)
- New developments in the polarizable continuum model for quantum mechanical and classical calculations on molecules in solution (2002) (1819)
- A new definition of cavities for the computation of solvation free energies by the polarizable continuum model (1997) (1724)
- Time-dependent density functional theory for molecules in liquid solutions (2001) (1611)
- Molcas: a program package for computational chemistry. (2003) (1361)
- Geometry optimization of molecular structures in solution by the polarizable continuum model (1998) (1214)
- Ab initio study of ionic solutions by a polarizable continuum dielectric model (1998) (1182)
- Recent Advances in the Description of Solvent Effects with the Polarizable Continuum Model (1998) (329)
- Solvent effect on vertical electronic transitions by the polarizable continuum model (2000) (325)
- Polarizable dielectric model of solvation with inclusion of charge penetration effects (2001) (251)
- Analytical second derivatives of the free energy in solution by polarizable continuum models (1998) (180)
- Development and validation of reliable quantum mechanical approaches for the study of free radicals in solution (1996) (146)
- PREDICTION OF THE PKA OF CARBOXYLIC ACIDS USING THE AB INITIO CONTINUUM-SOLVATION MODEL PCM-UAHF (1998) (143)
- Separation between fast and slow polarizations in continuum solvation models (2000) (133)
- A direct procedure for the evaluation of solvent effects in MC-SCF calculations (1999) (127)
- An accurate density functional method for the study of magnetic properties: the PBE0 model (1999) (126)
- Analytical derivatives for molecular solutes. III. Hartree–Fock static polarizability and hyperpolarizabilities in the polarizable continuum model (1996) (117)
- Analytical Hartree–Fock calculation of the dynamical polarizabilities α, β, and γ of molecules in solution (1996) (116)
- Analytical first derivatives of molecular surfaces with respect to nuclear coordinates (1996) (94)
- Microporous Hyper-Cross-Linked Aromatic Polymers Designed for Methane and Carbon Dioxide Adsorption (2014) (90)
- Combined solid-state NMR, FT-IR and computational studies on layered and porous materials. (2018) (74)
- Assessment of a Combined QM/MM Approach for the Study of Large Nitroxide Systems in Vacuo and in Condensed Phases (1998) (72)
- A chemical strategy for the relaxivity enhancement of Gd(III) chelates anchored on mesoporous silica nanoparticles. (2010) (66)
- Accurate static polarizabilities by density functional theory: assessment of the PBE0 model (1999) (65)
- Structure and Magnetic Properties of Glycine Radical in Aqueous Solution at Different pH Values (1998) (61)
- Removal of sulfamethoxazole sulfonamide antibiotic from water by high silica zeolites: a study of the involved host-guest interactions by a combined structural, spectroscopic, and computational approach. (2014) (59)
- Sulfonamide antibiotics embedded in high silica zeolite Y: a combined experimental and theoretical study of host-guest and guest-guest interactions. (2010) (56)
- Intrinsic and Environmental Effects in the Structure and Magnetic Properties of Glycine Radical in Aqueous Solution (1997) (55)
- Solute—solvent electrostatic interactions with non-homogeneous radial dielectric functions (1994) (48)
- Theoretical Study of the Addition of Hydrogen Cyanide to Methanimine in the Gas Phase and in Aqueous Solution (2000) (48)
- Different models for the calculation of solvent effects on 17O nuclear magnetic shielding (2003) (45)
- Rose Bengal incorporated in mesostructured silica nanoparticles: structural characterization, theoretical modeling and singlet oxygen delivery. (2015) (43)
- Correction of cavity‐induced errors in polarization charges of continuum solvation models (1998) (41)
- Effect of humic monomers on the adsorption of sulfamethoxazole sulfonamide antibiotic into a high silica zeolite Y: An interdisciplinary study. (2016) (39)
- Density Functional Theory Modeling of PbSe Nanoclusters: Effect of Surface Passivation on Shape and Composition (2011) (38)
- Porous dipeptide crystals as selective CO2 adsorbents: experimental isotherms vs. grand canonical Monte Carlo simulations and MAS NMR spectroscopy (2013) (37)
- Measurement and DFT calculation of Fe(cp)(2) redox potential in molecular monolayers covalently bound to H-Si(100). (2006) (36)
- A theoretical model of solvation in continuum anisotropic dielectrics (1995) (34)
- Catalytic and bulk solvent effects on proton transfer: Formamide as a case study (1997) (34)
- ASPECTS OF ELECTROPHILIC BROMINATION OF ALKENES IN SOLUTION. THEORETICAL CALCULATION OF ATOMIC CHARGES IN BROMONIUM IONS (1994) (32)
- Ab initio modeling of 2D layered organohalide lead perovskites. (2016) (29)
- The interactions of methyl tert-butyl ether on high silica zeolites: a combined experimental and computational study. (2013) (28)
- TOWARDS LINEAR SCALING IN CONTINUUM SOLVENT MODELS. A NEW ITERATIVE PROCEDURE FOR ENERGIES AND GEOMETRY OPTIMIZATIONS (1998) (28)
- Computation of the acetone ultraviolet spectrum in gas phase and in aqueous solution by a mixed discrete/continuum model (2003) (27)
- The Role of Silanols in the Interactions between Methyl tert-Butyl Ether and High-Silica Faujasite Y: An Infrared Spectroscopy and Computational Model Study (2012) (26)
- Ab initio study of electron affinity variation induced by organic molecule adsorption on the silicon (001) surface (2007) (25)
- Embedding monomers and dimers of sulfonamide antibiotics into high silica zeolite Y: an experimental and computational study of the tautomeric forms involved (2013) (25)
- Analytical expressions of the free energy derivatives for molecules in solution. Application to the geometry optimization (1995) (24)
- Theoretical prediction of high pressure methane adsorption in porous aromatic frameworks (PAFs). (2012) (23)
- Solvent effects on 17O nuclear magnetic shielding: N-methylformamide in polar and apolar solutions (2004) (23)
- Effective generation of molecular cavities in polarizable continuum model by DefPol procedure (1999) (23)
- Solvent effects on an SN2 reaction profile (1998) (22)
- Monte Carlo modeling of carbon dioxide adsorption in porous aromatic frameworks. (2014) (22)
- Intrinsic and environmental effects in the physico-chemical properties of nitroxides. The case of 2-phenyl-4,4,5,5-tetramethyl-4,5-dihydro-1H-imidazol-1-oxyl 3-oxide (1999) (20)
- Mesoporous silica nanoparticles incorporating squaraine-based photosensitizers: a combined experimental and computational approach. (2018) (20)
- Adsorption of CH3 COOH on TiO2: IR and theoretical investigations (2007) (20)
- Improving performance of polarizable continuum model for study of large molecules in solution (1999) (19)
- Investigating the Interaction of Water Vapour with Aminopropyl Groups on the Surface of Mesoporous Silica Nanoparticles. (2017) (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)
- 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 (2005) (19)
- Solvent and vibrational effects on molecular electric properties. Static and dynamic polarizability and hyperpolarizabilities of urea in water (1998) (19)
- New computational strategies for the quantum mechanical study of biological systems in condensed phases (2001) (18)
- A theoretical study of ethylene, cyclopentene and 1-amino-3-cyclopentene adsorption on the silicon surface (2006) (18)
- A Porous Carbon with Excellent Gas Storage Properties from Waste Polystyrene (2019) (17)
- CO2 adsorption on different organo-modified SBA-15 silicas: a multidisciplinary study on the effects of basic surface groups. (2017) (17)
- A combined theoretical and experimental approach to determining order parameters of solutes in liquid crystals from 13C NMR data. (2005) (16)
- A first-principle study of the adsorption of 1-amino-3-cyclopentene on the (100) silicon surface. (2005) (16)
- Exceptionally low charge trapping enables highly efficient organic bulk heterojunction solar cells (2020) (15)
- Understanding Methane Adsorption in Porous Aromatic Frameworks: An FTIR, Raman, and Theoretical Combined Study (2014) (15)
- Symmetry breaking effect in the ferrocene electronic structure by hydrocarbon-monosubstitution: an experimental and theoretical study. (2008) (15)
- Solvent effects on static and dynamic polarizability and hyperpolarizabilities of acetonitrile (1997) (15)
- Hyper-Cross-Linked Polymers for the Capture of Aromatic Volatile Compounds (2020) (14)
- Structural changes induced by dehydration in the crystalline layered silicate Na-RUB-18: a computational/experimental combined study (2009) (14)
- Computational study of the mechanism of the photochemical and thermal ring-opening/closure reactions and solvent dependence in spirooxazines. (2012) (14)
- A polarizable continuum approach for the study of heterogeneous dielectric environments. (2006) (14)
- First principles study of 2D layered organohalide tin perovskites. (2017) (13)
- On the Gas Storage Properties of 3D Porous Carbons Derived from Hyper-Crosslinked Polymers (2019) (13)
- Interactions of Toluene and n-Hexane on High Silica Zeolites: An Experimental and Computational Model Study (2015) (12)
- Continuum solvation model for infinite periodic systems (2004) (12)
- DFT simulation of Mg/Al hydrotalcite with different intercalated anions: Periodic structure and solvating effects on the iodide/triiodide redox couple (2010) (12)
- Energy and energy derivatives for molecular solutes: Perspectives of application to hybrid quantum and molecular methods (1996) (12)
- Optimizing the Relaxivity of MRI Probes at High Magnetic Field Strengths With Binuclear GdIII Complexes (2018) (11)
- Cavitation and Electrostatic Free Energy for Molecular Solutes in Liquid Crystals (1996) (11)
- Accurate Evaluation of the Dispersion Energy in the Simulation of Gas Adsorption into Porous Zeolites. (2017) (10)
- Role of the extent of π-electron conjugation in visible-light assisted molecular anchoring on Si(111) surfaces (2009) (10)
- Thermal Degradation in Ultrathin Films Outperforms Dose Control of n-Type Polymeric Dopants for Silicon (2019) (10)
- A plane wave implementation of the polarizable continuum model (2000) (9)
- Tuning the redox potential in molecular monolayers covalently bound to H–Si(100) electrodes via distinct C–C tethering arms (2008) (9)
- Charge transfer and curve crossings in the [BeH2O]2+ system (1991) (9)
- Correction of cavity-induced errors in polarization charges of continuum solvation models (1998) (9)
- Accurate prediction of electron-paramagnetic-resonance tensors for spin probes dissolved in liquid crystals. (2005) (8)
- A possible 2,1 → 3,1 isomerization mechanism in zirconocene-catalyzed propene polymerization: An application of the density functional theory and combined ONIOM approach (2007) (8)
- Ab Initio Design of Low Band Gap 2D Tin Organohalide Perovskites (2018) (7)
- Finite Elements Molecular Surfaces in Continuum Solvent Models for Large Chemical Systems (2002) (6)
- First Principle Study of Capping Energies and Electronic States in Stoichiometric and Nonstoichiometric PbSe Nanoclusters (2013) (6)
- Interface Between Alkylammonium Ions and Layered Aluminophosphates Materials: A Combined Theoretical and Experimental Study (2008) (6)
- Towards a traceable enhancement factor in surface-enhanced Raman spectroscopy (2020) (6)
- Cadinane sesquiterpenes from the mushroom Lyophyllum transforme. (2013) (5)
- Toward an effective and reliable representation of solvent effects in the study of biochemical systems (1999) (5)
- Experimental Determination of the Molar Absorption Coefficient of n-Hexane Adsorbed on High-Silica Zeolites. (2017) (5)
- Addition of hydrocarbons to H-Si(100) in extra-mild conditions: A novel mechanism valid for single and multiple C-C bonds (2011) (5)
- Ab initio theoretical study of substituted dicarboxylic acids adsorbed on GaAs surfaces: correlation between microscopic properties and observed electrical behavior. (2005) (5)
- Quantum Mechanical Models for Reactions in Solution (2002) (5)
- Accurate and effective calculation of amide proton magnetic shieldings in a calcium binding peptide (2004) (4)
- Influence of Silicodactyly in the Preparation of Hybrid Materials (2019) (4)
- An atomistic model of a disordered nanoporous solid: Interplay between Monte Carlo simulations and gas adsorption experiments (2017) (3)
- Ab initio modeling of 2D and quasi-2D lead organohalide perovskites with divalent organic cations and a tunable band gap. (2020) (3)
- A simple solvent model for electron transfer reactions. (1994) (2)
- Theoretical modeling of the benzoic acid adsorption on the GaAs (001)-β2(2 × 4) oxidized surface (2007) (2)
- Photoemission study of ferrocenes: insights into the electronic structure of Si-based hybrid materials (2008) (2)
- Optimizing the relaxivity at high fields: systematic variation of the rotational dynamics in polynuclear Gd-complexes based on the AAZTA ligand (2021) (1)
- Predicting the Conformation of Organic Catalysts Grafted on Silica Surfaces with Different Numbers of Tethering Chains: The Silicopodality Concept (2021) (1)
- Chemical Reactivity in the Ground and the Excited State (2007) (1)
- Semi-Rigid (Aminomethyl) Piperidine-Based Pentadentate Ligands for Mn(II) Complexation (2021) (1)
- An ab initio SCRF continuum study of the Lewis acid complexation of esters (1996) (1)
- Prediction of pKa Using ab-initioContinuum Solvation Quantum Chemistry. I.Application of PCM-UATM for CarboxylicAcids (1998) (1)
- Structure and stability of 7-mercapto-4-methylcoumarin self-assembled monolayers on gold: an experimental and computational analysis. (2022) (0)
- Competitive adsorption of VOCs and humic monomers from water on high-silica zeolites (2016) (0)
- Analytical Hartree-Fock Calculation of Dynamical Polarizabilities alpha, beta and gamma of Molecules in Solutions, (1996) (0)
- Optimization of the Friedel–Crafts Alkylation for the Synthesis of Hyper-Cross-Linked Polymers (2022) (0)
- A combination of a hybrid QM/MM method for large molecules with the continuum solvation method. (1997) (0)
- Adsorption selectivity of veterinary sulfonamide antibiotics and humic monomers by zeolite Y and regeneration studies: A zeolite-based WWTP technology against antibiotic resistance (2015) (0)
- Effective generation of molecular cavities in polarizable continuum model by DefPol procedure RID E-4986-2010 RID C-3671-2008 (1999) (0)
- Organometallic monolayers covalently grafted via saturated or unsaturated bonds to p-Si, showing reversible redox behaviour (2006) (0)
- Ab Initio Design of 2D Hybrid Organohalide Perovskites with Tunable Band Gap (2017) (0)
- Building cavities in a fluid or ord-like particles: a contribution to the salvation free energy in isotropic and anisotropic polarizable continuum method. (2005) (0)
- Carbon capturing for sustainable polymer production: The first heterogeneous MOF catalyst for CO2 copolymerisation (2018) (0)
- S 1 Supporting information for : Pd ( II ) and Ni ( II ) complexes featuring a “ phosphasalen ” ligand : synthesis and DFT study (2011) (0)
- Publisher’s Note: “Symmetry breaking effect in the ferrocene electronic structure by hydrocarbon-monosubstitution: An experimental and theoretical study” [J. Chem. Phys. 128, 154315 (2008)] (2008) (0)
- Sulfonamide antibiotics embedded into zeolite Y: A spectroscopic and theoretical approach to the study of host-guest and guest-guest interactions (2010) (0)
- Adsorption of gases in nanoporous dipeptide-based materials. Computer simulation and experimental study (2012) (0)
- Influence of Pore Size in Benzoin Condensation of Furfural Using Heterogenized Benzimidazole Organocatalysts (2022) (0)
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