Lista de obras - Maurizio Cossi - Dominio Público Uruguay

A Chemical Strategy for the Relaxivity Enhancement of GdIII Chelates Anchored on Mesoporous Silica Nanoparticles ⬇️

artículo científico publicado el 17 de septiembre de 2010

A Porous Carbon with Excellent Gas Storage Properties from Waste Polystyrene

scientific article published on 10 May 2019

A combined theoretical and experimental approach to determining order parameters of solutes in liquid crystals from 13C NMR data.

artículo científico publicado en 2005

A first-principle study of the adsorption of 1-amino-3-cyclopentene on the (100) silicon surface.

artículo científico publicado en 2005

A polarizable continuum approach for the study of heterogeneous dielectric environments

artículo científico publicado en 2006

A simple solvent model for electron transfer reactions

A theoretical study of ethylene, cyclopentene and 1-amino-3-cyclopentene adsorption on the silicon surface

Ab Initio Design of Low Band Gap 2D Tin Organohalide Perovskites

Ab Initio Theoretical Study of Substituted Dicarboxylic Acids Adsorbed on GaAs Surfaces: Correlation between Microscopic Properties and Observed Electrical Behavior

artículo científico publicado en 2005

Ab initio modeling of 2D and quasi-2D lead organohalide perovskites with divalent organic cations and a tunable band gap

artículo científico publicado en 2020

Ab initio modeling of 2D layered organohalide lead perovskites

Accurate Evaluation of the Dispersion Energy in the Simulation of Gas Adsorption into Porous Zeolites

artículo científico publicado en 2017

Accurate prediction of electron-paramagnetic-resonance tensors for spin probes dissolved in liquid crystals

artículo científico publicado en 2005

Addition of Hydrocarbons to H–Si(100) in Extra-Mild Conditions: A Novel Mechanism Valid for Single and Multiple C–C Bonds

article

An ab initio SCRF continuum study of the Lewis acid complexation of esters

An accurate density functional method for the study of magnetic properties: the PBE0 model

article

An atomistic model of a disordered nanoporous solid: Interplay between Monte Carlo simulations and gas adsorption experiments

Analytical second derivatives of the free energy in solution by polarizable continuum models

article

Assessment of a Combined QM/MM Approach for the Study of Large Nitroxide Systems in Vacuo and in Condensed Phases

scientific article published in 1998

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

article

Cadinane sesquiterpenes from the mushroom Lyophyllum transforme

article

Charge transfer and curve crossings in the [BeH2O]2+ system

article by Maurizio Cossi et al published 1991 in Theoretical Chemistry Accounts

Chemical Reactivity in the Ground and the Excited State

Combined solid-state NMR, FT-IR and computational studies on layered and porous materials

Computational Study of the Mechanism of the Photochemical and Thermal Ring-Opening/Closure Reactions and Solvent Dependence in Spirooxazines

artículo científico publicado en 2012

DFT simulation of Mg/Al hydrotalcite with different intercalated anions: Periodic structure and solvating effects on the iodide/triiodide redox couple

Density Functional Theory Modeling of PbSe Nanoclusters: Effect of Surface Passivation on Shape and Composition

article

Different models for the calculation of solvent effects on 17O nuclear magnetic shielding

Effect of humic monomers on the adsorption of sulfamethoxazole sulfonamide antibiotic into a high silica zeolite Y: An interdisciplinary study

Embedding monomers and dimers of sulfonamide antibiotics into high silica zeolite Y: an experimental and computational study of the tautomeric forms involved

scholarly article in RSC Advances, vol. 3 no. 20, 2013

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

artículo científico publicado en 2003

First Principle Study of Capping Energies and Electronic States in Stoichiometric and Nonstoichiometric PbSe Nanoclusters

First principles study of 2D layered organohalide tin perovskites

artículo científico publicado en 2017

Influence of Silicodactyly in the Preparation of Hybrid Materials

artículo científico publicado en 2019

Interface Between Alkylammonium Ions and Layered Aluminophosphates Materials: A Combined Theoretical and Experimental Study

MOLCAS: a program package for computational chemistry

scholarly article by Gunnar Karlström et al published October 2003 in Computational Materials Science

Measurement and DFT calculation of Fe(cp)(2) redox potential in molecular monolayers covalently bound to H-Si(100).

artículo científico publicado en 2006

Mesoporous silica nanoparticles incorporating squaraine-based photosensitizers: a combined experimental and computational approach

artículo científico publicado en 2017

Microporous Hyper-Cross-Linked Aromatic Polymers Designed for Methane and Carbon Dioxide Adsorption

Monte Carlo Modeling of Carbon Dioxide Adsorption in Porous Aromatic Frameworks

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

artículo científico publicado en 2002

On the Gas Storage Properties of 3D Porous Carbons Derived from Hyper-Crosslinked Polymers.

artículo científico publicado en 2019

Photoemission study of ferrocenes: insights into the electronic structure of Si-based hybrid materials

Polarizable dielectric model of solvation with inclusion of charge penetration effects

article

Porous dipeptide crystals as selective CO2adsorbents: experimental isotherms vs. grand canonical Monte Carlo simulations and MAS NMR spectroscopy

Predicting the Conformation of Organic Catalysts Grafted on Silica Surfaces with Different Numbers of Tethering Chains: The Silicopodality Concept

artículo científico publicado en 2021

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)]

Recent Advances in the Description of Solvent Effects with the Polarizable Continuum Model

article

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.

artículo científico publicado en 2013

Rose Bengal incorporated in mesostructured silica nanoparticles: structural characterization, theoretical modeling and singlet oxygen delivery

artículo científico publicado en 2015

Solute—solvent electrostatic interactions with non-homogeneous radial dielectric functions

Solvent effects on static and dynamic polarizability and hyperpolarizabilities of acetonitrile

Structural changes induced by dehydration in the crystalline layered silicate Na-RUB-18: a computational/experimental combined study

Sulfonamide antibiotics embedded in high silica zeolite Y: a combined experimental and theoretical study of host-guest and guest-guest interactions

artículo científico publicado en 2010

Symmetry breaking effect in the ferrocene electronic structure by hydrocarbon-monosubstitution: an experimental and theoretical study.

artículo científico publicado en 2008

The Role of Silanols in the Interactions between Methyl tert-Butyl Ether and High-Silica Faujasite Y: An Infrared Spectroscopy and Computational Model Study

article

The interactions of methyl tert-butyl ether on high silica zeolites: a combined experimental and computational study

artículo científico publicado en 2013

Theoretical Prediction of High Pressure Methane Adsorption in Porous Aromatic Frameworks (PAFs)

Time-dependent density functional theory for molecules in liquid solutions

article published in 2001

Lista de obras de Maurizio Cossi

A Chemical Strategy for the Relaxivity Enhancement of GdIII Chelates Anchored on Mesoporous Silica Nanoparticles ⬇️

A Porous Carbon with Excellent Gas Storage Properties from Waste Polystyrene

A combined theoretical and experimental approach to determining order parameters of solutes in liquid crystals from 13C NMR data.

A first-principle study of the adsorption of 1-amino-3-cyclopentene on the (100) silicon surface.

A polarizable continuum approach for the study of heterogeneous dielectric environments

A simple solvent model for electron transfer reactions

A theoretical study of ethylene, cyclopentene and 1-amino-3-cyclopentene adsorption on the silicon surface

Ab Initio Design of Low Band Gap 2D Tin Organohalide Perovskites

Ab Initio Theoretical Study of Substituted Dicarboxylic Acids Adsorbed on GaAs Surfaces: Correlation between Microscopic Properties and Observed Electrical Behavior

Ab initio modeling of 2D and quasi-2D lead organohalide perovskites with divalent organic cations and a tunable band gap

Ab initio modeling of 2D layered organohalide lead perovskites

Accurate Evaluation of the Dispersion Energy in the Simulation of Gas Adsorption into Porous Zeolites

Accurate prediction of electron-paramagnetic-resonance tensors for spin probes dissolved in liquid crystals

Addition of Hydrocarbons to H–Si(100) in Extra-Mild Conditions: A Novel Mechanism Valid for Single and Multiple C–C Bonds

An ab initio SCRF continuum study of the Lewis acid complexation of esters

An accurate density functional method for the study of magnetic properties: the PBE0 model

An atomistic model of a disordered nanoporous solid: Interplay between Monte Carlo simulations and gas adsorption experiments

Analytical second derivatives of the free energy in solution by polarizable continuum models

Assessment of a Combined QM/MM Approach for the Study of Large Nitroxide Systems in Vacuo and in Condensed Phases

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

Cadinane sesquiterpenes from the mushroom Lyophyllum transforme

Charge transfer and curve crossings in the [BeH2O]2+ system

Chemical Reactivity in the Ground and the Excited State

Combined solid-state NMR, FT-IR and computational studies on layered and porous materials

Computational Study of the Mechanism of the Photochemical and Thermal Ring-Opening/Closure Reactions and Solvent Dependence in Spirooxazines

DFT simulation of Mg/Al hydrotalcite with different intercalated anions: Periodic structure and solvating effects on the iodide/triiodide redox couple

Density Functional Theory Modeling of PbSe Nanoclusters: Effect of Surface Passivation on Shape and Composition

Different models for the calculation of solvent effects on 17O nuclear magnetic shielding

Effect of humic monomers on the adsorption of sulfamethoxazole sulfonamide antibiotic into a high silica zeolite Y: An interdisciplinary study

Embedding monomers and dimers of sulfonamide antibiotics into high silica zeolite Y: an experimental and computational study of the tautomeric forms involved

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

First Principle Study of Capping Energies and Electronic States in Stoichiometric and Nonstoichiometric PbSe Nanoclusters

First principles study of 2D layered organohalide tin perovskites

Influence of Silicodactyly in the Preparation of Hybrid Materials

Interface Between Alkylammonium Ions and Layered Aluminophosphates Materials: A Combined Theoretical and Experimental Study

MOLCAS: a program package for computational chemistry

Measurement and DFT calculation of Fe(cp)(2) redox potential in molecular monolayers covalently bound to H-Si(100).

Mesoporous silica nanoparticles incorporating squaraine-based photosensitizers: a combined experimental and computational approach

Microporous Hyper-Cross-Linked Aromatic Polymers Designed for Methane and Carbon Dioxide Adsorption

Monte Carlo Modeling of Carbon Dioxide Adsorption in Porous Aromatic Frameworks

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

On the Gas Storage Properties of 3D Porous Carbons Derived from Hyper-Crosslinked Polymers.

Photoemission study of ferrocenes: insights into the electronic structure of Si-based hybrid materials

Polarizable dielectric model of solvation with inclusion of charge penetration effects

Porous dipeptide crystals as selective CO2adsorbents: experimental isotherms vs. grand canonical Monte Carlo simulations and MAS NMR spectroscopy

Predicting the Conformation of Organic Catalysts Grafted on Silica Surfaces with Different Numbers of Tethering Chains: The Silicopodality Concept

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)]

Recent Advances in the Description of Solvent Effects with the Polarizable Continuum Model

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.

Rose Bengal incorporated in mesostructured silica nanoparticles: structural characterization, theoretical modeling and singlet oxygen delivery

Solute—solvent electrostatic interactions with non-homogeneous radial dielectric functions

Solvent effects on static and dynamic polarizability and hyperpolarizabilities of acetonitrile

Structural changes induced by dehydration in the crystalline layered silicate Na-RUB-18: a computational/experimental combined study

Sulfonamide antibiotics embedded in high silica zeolite Y: a combined experimental and theoretical study of host-guest and guest-guest interactions

Symmetry breaking effect in the ferrocene electronic structure by hydrocarbon-monosubstitution: an experimental and theoretical study.

The Role of Silanols in the Interactions between Methyl tert-Butyl Ether and High-Silica Faujasite Y: An Infrared Spectroscopy and Computational Model Study

The interactions of methyl tert-butyl ether on high silica zeolites: a combined experimental and computational study

Theoretical Prediction of High Pressure Methane Adsorption in Porous Aromatic Frameworks (PAFs)

Time-dependent density functional theory for molecules in liquid solutions

Understanding Methane Adsorption in Porous Aromatic Frameworks: An FTIR, Raman, and Theoretical Combined Study