Lista de obras - Claudio Marcelo Zicovich Wilson

27Al and 29Si MAS NMR Study of Zeolite MCM-22

Ab Initio Investigation of Structure and Cohesive Energy of Crystalline Urea

scientific article published on 01 January 2007

Ab initio modeling of protein/biomaterial interactions: competitive adsorption between glycine and water onto hydroxyapatite surfaces

artículo científico publicado en 2009

Ab initio modeling of protein/biomaterial interactions: glycine adsorption at hydroxyapatite surfaces

artículo científico publicado en 2008

Ab initio simulation of the IR spectra of pyrope, grossular, and andradite

artículo científico publicado en 2008

Anatase(001) 3 ML Nanotubes, The First TiO2 Nanotube With Negative Strain Energies: A DFT Prediction

Boronate ligands in materials: determining their local environment by using a combination of IR/solid-state NMR spectroscopies and DFT calculations

artículo científico publicado en 2012

CRYSTAL14: A program for theab initioinvestigation of crystalline solids

Calculation of the vibration frequencies of ?-quartz: The effect of Hamiltonian and basis set

article

Catalytic reaction mechanism of Mn-doped nanoporous aluminophosphates for the aerobic oxidation of hydrocarbons.

artículo científico publicado en 2010

Chemical interaction of water molecules with framework Al in acid zeolites: a periodic ab initio study on H-clinoptilolite

artículo científico publicado en 2015

Cluster and periodic calculations of the ethene protonation reaction catalyzed by theta-1 zeolite: influence of method, model size, and structural constraints

artículo científico publicado en 2001

Comparative Study on the Performance of Hybrid DFT Functionals in Highly Correlated Oxides: The Case of CeO2 and Ce2O3

artículo científico publicado en 2010

Correction to Zeolite Synthesis in Fluoride Media: Structure Direction toward ITW by Small Methylimidazolium Cations

scholarly article published in Journal of the American Chemical Society

Direct Piezoelectric Tensor of 3D Periodic Systems through a Coupled Perturbed Hartree–Fock/Kohn–Sham Method

article published in 2016

Electronic charge density analysis of Li-doped polyacetylene: molecular vs periodic descriptions and nature of Li-to-chain bonding.

artículo científico publicado en 2013

Exceptionally Low Shear Modulus in a Prototypical Imidazole-Based Metal-Organic Framework

artículo científico publicado en 2012

Flexibility in a Metal-Organic Framework Material Controlled by Weak Dispersion Forces: The Bistability of MIL-53(Al)

article

Host–Guest Stabilization of a Zeolite Strained Framework: In Situ Transformation of Zeolite MTW into the Less Dense and More Strained ITW

article by Alex Rojas et al published 21 February 2013 in Chemistry of Materials

In SituTransformation of TON Silica Zeolite into the Less Dense ITW: Structure-Direction Overcoming Framework Instability in the Synthesis of SiO2Zeolites

artículo científico publicado en 2010

In situ disorder-order transformation in synthetic gallosilicate zeolites with the NAT topology

artículo científico publicado en 2004

Influence of the Local Geometry of Zeolite Active Sites and Olefin Size on the Stability of Alkoxide Intermediates

Infrared Investigation of Fluoride Occluded in Double Four-Member Rings in Zeolites

Infrared and Raman spectroscopic features of the self-interstitial defect in diamond from exact-exchange hybrid DFT calculations

artículo científico publicado en 2016

Initial structure of cetyltrimethylammonium bromide micelles in aqueous solution from molecular dynamics simulations

Katoite under pressure: an ab initio investigation of its structural, elastic and vibrational properties sheds light on the phase transition

artículo científico publicado en 2014

Local-MP2 electron correlation method for nonconducting crystals

artículo científico publicado en 2005

On the full exploitation of symmetry in periodic (as well as molecular) self-consistent-field ab initio calculations

artículo científico publicado en 2014

On the use of symmetry in the ab initio quantum mechanical simulation of nanotubes and related materials

artículo científico publicado en 2010

Periodic DFT modeling of bulk and surface properties of MgCl2

artículo científico publicado en 2009

Periodic Hartree-Fock and density functional theory calculations for Li-doped polyacetylene chains

scientific article published on 01 June 2006

Periodic Quantum Chemical Studies on Anhydrous and Hydrated Acid Clinoptilolite

scientific article published on 23 April 2014

Periodic density functional theory calculations for 3-dimensional polyacetylene with empirical dispersion terms

artículo científico publicado en 2010

Periodic density functional theory studies of Li-doped polythiophene: dependence of electronic and structural properties on dopant concentration.

artículo científico publicado en 2009

Physico-Chemical Features of Aluminum Hydroxides As Modeled with the Hybrid B3LYP Functional and Localized Basis Functions

scholarly article by Raffaella Demichelis et al published 9 June 2011 in Journal of Physical Chemistry C

Preferential Location of Ge in the Double Four-Membered Ring Units of ITQ-7 Zeolite

Properties of Carbon Nanotubes: An ab Initio Study Using Large Gaussian Basis Sets and Various DFT Functionals

Raman spectrum of pyrope garnet. A quantum mechanical simulation of frequencies, intensities, and isotope shifts.

artículo científico publicado en 2013

Role of dispersive interactions in the CO adsorption on MgO(001): periodic B3LYP calculations augmented with an empirical dispersion term

Serpentine polymorphism: a quantitative insight from first-principles calculations

article published in 2016

Structural, electronic and energetic properties of giant icosahedral fullerenes up to C6000: insights from an ab initio hybrid DFT study

artículo científico publicado en 2014

Structure, Vibrational Analysis, and Insights into Host−Guest Interactions in As-Synthesized Pure Silica ITQ-12 Zeolite by Periodic B3LYP Calculations

artículo científico publicado en 2007

Symmetry-adapted Localized Wannier Functions Suitable for Periodic Local Correlation Methods

artículo científico publicado en 2006

Synthesis of Aluminosilicate Natrolites and Control of Their Tetrahedral Atom Ordering

The V + I defects in diamond: An ab initio investigation of the electronic structure, of the Raman and IR spectra, and of their possible recombination.

artículo científico publicado en 2016

The calculation of the vibrational frequencies of crystalline compounds and its implementation in the CRYSTAL code

artículo científico publicado en 2004

The constrained space orbital variation analysis for periodic ab initio calculations

artículo científico publicado en 2006

The electronic structure of MgO nanotubes. An ab initio quantum mechanical investigation.

artículo científico publicado en 2013

The isobutylene-isobutane alkylation process in liquid HF revisited

artículo científico publicado en 2005

Understanding the ε and ζ High-Pressure Solid Phases of Oxygen. Systematic Periodic Density Functional Theory Studies Using Localized Atomic Basis

artículo científico publicado en 2015

Vibration Frequencies of Mg3Al2Si3O12Pyrope. An ab Initio Study with the CRYSTAL Code

article

Zeolite Synthesis in Fluoride Media: Structure Direction toward ITW by Small Methylimidazolium Cations

artículo científico publicado en 2012

Lista de obras de Claudio Marcelo Zicovich Wilson

27Al and 29Si MAS NMR Study of Zeolite MCM-22

Ab Initio Investigation of Structure and Cohesive Energy of Crystalline Urea

Ab initio modeling of protein/biomaterial interactions: competitive adsorption between glycine and water onto hydroxyapatite surfaces

Ab initio modeling of protein/biomaterial interactions: glycine adsorption at hydroxyapatite surfaces

Ab initio simulation of the IR spectra of pyrope, grossular, and andradite

Anatase(001) 3 ML Nanotubes, The First TiO2 Nanotube With Negative Strain Energies: A DFT Prediction

Boronate ligands in materials: determining their local environment by using a combination of IR/solid-state NMR spectroscopies and DFT calculations

CRYSTAL14: A program for theab initioinvestigation of crystalline solids

Calculation of the vibration frequencies of ?-quartz: The effect of Hamiltonian and basis set

Catalytic reaction mechanism of Mn-doped nanoporous aluminophosphates for the aerobic oxidation of hydrocarbons.

Chemical interaction of water molecules with framework Al in acid zeolites: a periodic ab initio study on H-clinoptilolite

Cluster and periodic calculations of the ethene protonation reaction catalyzed by theta-1 zeolite: influence of method, model size, and structural constraints

Comparative Study on the Performance of Hybrid DFT Functionals in Highly Correlated Oxides: The Case of CeO2 and Ce2O3

Correction to Zeolite Synthesis in Fluoride Media: Structure Direction toward ITW by Small Methylimidazolium Cations

Direct Piezoelectric Tensor of 3D Periodic Systems through a Coupled Perturbed Hartree–Fock/Kohn–Sham Method

Electronic charge density analysis of Li-doped polyacetylene: molecular vs periodic descriptions and nature of Li-to-chain bonding.

Exceptionally Low Shear Modulus in a Prototypical Imidazole-Based Metal-Organic Framework

Flexibility in a Metal-Organic Framework Material Controlled by Weak Dispersion Forces: The Bistability of MIL-53(Al)

Host–Guest Stabilization of a Zeolite Strained Framework: In Situ Transformation of Zeolite MTW into the Less Dense and More Strained ITW

In SituTransformation of TON Silica Zeolite into the Less Dense ITW: Structure-Direction Overcoming Framework Instability in the Synthesis of SiO2Zeolites

In situ disorder-order transformation in synthetic gallosilicate zeolites with the NAT topology

Influence of the Local Geometry of Zeolite Active Sites and Olefin Size on the Stability of Alkoxide Intermediates

Infrared Investigation of Fluoride Occluded in Double Four-Member Rings in Zeolites

Infrared and Raman spectroscopic features of the self-interstitial defect in diamond from exact-exchange hybrid DFT calculations

Initial structure of cetyltrimethylammonium bromide micelles in aqueous solution from molecular dynamics simulations

Katoite under pressure: an ab initio investigation of its structural, elastic and vibrational properties sheds light on the phase transition

Local-MP2 electron correlation method for nonconducting crystals

On the full exploitation of symmetry in periodic (as well as molecular) self-consistent-field ab initio calculations

On the use of symmetry in the ab initio quantum mechanical simulation of nanotubes and related materials

Periodic DFT modeling of bulk and surface properties of MgCl2

Periodic Hartree-Fock and density functional theory calculations for Li-doped polyacetylene chains

Periodic Quantum Chemical Studies on Anhydrous and Hydrated Acid Clinoptilolite

Periodic density functional theory calculations for 3-dimensional polyacetylene with empirical dispersion terms

Periodic density functional theory studies of Li-doped polythiophene: dependence of electronic and structural properties on dopant concentration.

Physico-Chemical Features of Aluminum Hydroxides As Modeled with the Hybrid B3LYP Functional and Localized Basis Functions

Preferential Location of Ge in the Double Four-Membered Ring Units of ITQ-7 Zeolite

Properties of Carbon Nanotubes: An ab Initio Study Using Large Gaussian Basis Sets and Various DFT Functionals

Raman spectrum of pyrope garnet. A quantum mechanical simulation of frequencies, intensities, and isotope shifts.

Role of dispersive interactions in the CO adsorption on MgO(001): periodic B3LYP calculations augmented with an empirical dispersion term

Serpentine polymorphism: a quantitative insight from first-principles calculations

Structural, electronic and energetic properties of giant icosahedral fullerenes up to C6000: insights from an ab initio hybrid DFT study

Structure, Vibrational Analysis, and Insights into Host−Guest Interactions in As-Synthesized Pure Silica ITQ-12 Zeolite by Periodic B3LYP Calculations

Symmetry-adapted Localized Wannier Functions Suitable for Periodic Local Correlation Methods

Synthesis of Aluminosilicate Natrolites and Control of Their Tetrahedral Atom Ordering

The V + I defects in diamond: An ab initio investigation of the electronic structure, of the Raman and IR spectra, and of their possible recombination.

The calculation of the vibrational frequencies of crystalline compounds and its implementation in the CRYSTAL code

The constrained space orbital variation analysis for periodic ab initio calculations

The electronic structure of MgO nanotubes. An ab initio quantum mechanical investigation.

The isobutylene-isobutane alkylation process in liquid HF revisited

Understanding the ε and ζ High-Pressure Solid Phases of Oxygen. Systematic Periodic Density Functional Theory Studies Using Localized Atomic Basis

Vibration Frequencies of Mg3Al2Si3O12Pyrope. An ab Initio Study with the CRYSTAL Code

Zeolite Synthesis in Fluoride Media: Structure Direction toward ITW by Small Methylimidazolium Cations