Lista de obras - Paolo Raiteri - Dominio Público Uruguay

A Computational Investigation into the Suitability of Purely Siliceous Zeolites as Reverse Osmosis Membranes

A Quantum Mechanically Derived Force Field To Predict CO2 Adsorption on Calcite {10.4} in an Aqueous Environment

article published in 2017

A Supramolecular Ice Growth Inhibitor

artículo científico publicado en 2016

A Universal Force Field for Materials, Periodic GFN-FF: Implementation and Examination

artículo científico publicado en 2021

A new structural model for disorder in vaterite from first-principles calculations

article

A reactive force field for aqueous-calcium carbonate systems

Accurate Rates of the Complex Mechanisms for Growth and Dissolution of Minerals Using a Combination of Rare-Event Theories ⬇️

artículo científico publicado el 18 de julio de 2011

Anhydrous Calcium Oxalate Polymorphism: A Combined Computational and Synchrotron X-ray Diffraction Study

Anisotropy of Earth's D″ layer and stacking faults in the MgSiO3 post-perovskite phase

scientific article published in Nature

Atomic-Scale Pathway of the Pyramid-to-Dome Transition during Ge Growth on Si(001)

scientific article published in Physical Review Letters

Blue emitting C2-symmetrical dibenzothiazolyl substituted pyrrole, furan and thiophene

article published in 2013

Calculations of the Evolution of the Ca L<sub>23</sub> Fine Structure in Amorphous Calcium Carbonate

artículo científico publicado en 2022

Can Point Defects in Surfaces in Solution be Atomically Resolved by Atomic Force Microscopy?

artículo científico publicado en 2016

Computational Insight into Calcium–Sulfate Ion Pair Formation

Correlations among hydrogen bonds in liquid water

artículo científico publicado en 2004

Critical Role of the Surface Reconstruction in the Thermodynamic Stability of{105}Ge Pyramids on Si(001)

artículo científico publicado en 2002

Derivation of an Accurate Force-Field for Simulating the Growth of Calcium Carbonate from Aqueous Solution: A New Model for the Calcite−Water Interface

article published in 2010

Development of accurate force fields for the simulation of biomineralization

artículo científico publicado en 2013

Efficient reconstruction of complex free energy landscapes by multiple walkers metadynamics

artículo científico publicado en 2006

Enhanced deep-blue emission from Pt(II) complexes bound to 2-pyridyltetrazolate and an ortho-xylene-linked bis(NHC)cyclophane.

artículo científico publicado en 2013

Entropy Drives Calcium Carbonate Ion Association

artículo científico publicado en 2016

Evolution of theGe∕Si(001)wetting layer during Si overgrowth and crossover between thermodynamic and kinetic behavior

scholarly article in Physical Review B, vol. 69 no. 23, June 2004

Examining the Accuracy of Density Functional Theory for Predicting the Thermodynamics of Water Incorporation into Minerals: The Hydrates of Calcium Carbonate

Exploring polymorphism: the case of benzene

artículo científico publicado en 2005

Exploring the influence of organic species on pre- and post-nucleation calcium carbonate

article

Exploring the role of ions and amino acids in directing the growth of minerals from solution

Homochirality in biomineral suprastructures induced by assembly of single-enantiomer amino acids from a nonracemic mixture

artículo científico publicado en 2019

Influence of isotropic and biaxial strain on proton conduction in Y-doped BaZrO3: a reactive molecular dynamics study

article

Influence of temperature and anisotropic pressure on the phase transitions in alpha-cristobalite

artículo científico publicado en 2008

Investigating the polymorphism in PR179: a combined crystal structure prediction and metadynamics study

artículo científico publicado en 2008

Ion Pairing and Multiple Ion Binding in Calcium Carbonate Solutions Based on a Polarizable AMOEBA Force Field and Ab Initio Molecular Dynamics

scientific article published on 07 April 2020

Ligand-Induced Structural, Photophysical, and Electrochemical Variations in Tricarbonyl Rhenium(I) Tetrazolato Complexes

scholarly article by Phillip J. Wright et al published 17 June 2013 in Organometallics

Microscopic evidence for liquid-liquid separation in supersaturated CaCO3 solutions.

artículo científico publicado en 2013

Molecular dynamics simulations of liquid-liquid interfaces in an electric field: The water-1,2-dichloroethane interface

scientific article published on 01 October 2020

Morphological and Compositional Evolution of theGe/Si(001)Surface During Exposure to a Si Flux

artículo científico publicado en 2003

N-heterocyclic carbenes as π*-acceptors in luminescent Re(I) triscarbonyl complexes

artículo científico publicado en 2011

Negatively charged Ir(iii) cyclometalated complexes containing a chelating bis-tetrazolato ligand: synthesis, photophysics and the study of reactivity with electrophiles.

artículo científico publicado en 2016

One-step assembly of Re(i) tricarbonyl 2-pyridyltetrazolato metallacalix[3]arene with aqua emission and reversible three-electron oxidation

artículo científico publicado en 2013

PLUMED: A portable plugin for free-energy calculations with molecular dynamics

article

Photophysical and photochemical trends in tricarbonyl rhenium(I) N-heterocyclic carbene complexes

artículo científico publicado en 2014

Probing the Multiple Structures of Vaterite through Combined Computational and Experimental Raman Spectroscopy

article published in 2014

Proton-induced reversible modulation of the luminescent output of rhenium(I), iridium(III), and ruthenium(II) tetrazolate complexes

artículo científico publicado en 2013

Reactive force field simulation of proton diffusion in BaZrO3 using an empirical valence bond approach

artículo científico publicado en 2011

Resorcinol Crystallization from the Melt: A New Ambient Phase and New "Riddles".

artículo científico publicado en 2016

Rhenium tetrazolato complexes coordinated to thioalkyl-functionalised phenanthroline ligands: synthesis, photophysical characterisation, and incubation in live HeLa cells

artículo científico publicado en 2015

Self-assembling of zinc phthalocyanines on ZnO (1010) surface through multiple time scales

artículo científico publicado en 2011

Separation of 18α(H)-, 18β(H)-oleanane and lupane by comprehensive two-dimensional gas chromatography

artículo científico publicado en 2011

Simulation of Calcium Phosphate Species in Aqueous Solution: Force Field Derivation

artículo científico publicado en 2017

Stable prenucleation mineral clusters are liquid-like ionic polymers

artículo científico publicado en 2011

Structure and Dynamics of Water at Step Edges on the Calcite {101̅4} Surface

article

Structure of hydrated calcium carbonates: A first-principles study

Structure, Energetics, and Dynamics of Screw Dislocations in Even n-Alkane Crystals

artículo científico publicado en 2016

Superionic Conduction in Substoichiometric LiAl Alloy: An Ab Initio Study

artículo científico publicado en 2009

Synthesis, Photophysical and Electrochemical Investigation of Dinuclear Tetrazolato-Bridged Rhenium Complexes

scholarly article by Phillip J. Wright et al published 29 October 2012 in Organometallics

Synthesis, structural, and photophysical investigation of diimine triscarbonyl Re(I) tetrazolato complexes

artículo científico publicado en 2011

The Multiple Structures of Vaterite

article

The Use of Anisotropic Potentials in Modeling Water and Free Energies of Hydration

artículo científico publicado en 2010

The photochemistry of rhenium(I) tricarbonyl N-heterocyclic carbene complexes.

artículo científico publicado en 2013

The thermal stability of lattice-energy minima of 5-fluorouracil: metadynamics as an aid to polymorph prediction

artículo científico publicado en 2008

Thermodynamically Consistent Force Field for Molecular Dynamics Simulations of Alkaline-Earth Carbonates and Their Aqueous Speciation

article

Topological defects and bulk melting of hexagonal ice.

artículo científico publicado en 2005

Uncovering the Atomistic Mechanism for Calcite Step Growth

artículo científico publicado en 2017

Unravelling the Shuttling Mechanism in a Photoswitchable Multicomponent Bistable Rotaxane

artículo científico publicado en 2008

Virtual Probes of Mineral-Water Interfaces: The More Flops, the Better!

scientific article published in 2013

Water Is the Key to Nonclassical Nucleation of Amorphous Calcium Carbonate ⬇️

artículo científico publicado el 19 de noviembre de 2010

Wetting Properties of the CO2-Water-Calcite System via Molecular Simulations: Shape and Size Effects

artículo científico publicado en 2019

Where Is the Most Hydrophobic Region? Benzopurpurine Self-Assembly at the Calcite–Water Interface

article by Martin Nalbach et al published 24 October 2017 in Journal of Physical Chemistry C

Lista de obras de Paolo Raiteri

A Computational Investigation into the Suitability of Purely Siliceous Zeolites as Reverse Osmosis Membranes

A Quantum Mechanically Derived Force Field To Predict CO2 Adsorption on Calcite {10.4} in an Aqueous Environment

A Supramolecular Ice Growth Inhibitor

A Universal Force Field for Materials, Periodic GFN-FF: Implementation and Examination

A new structural model for disorder in vaterite from first-principles calculations

A reactive force field for aqueous-calcium carbonate systems

Accurate Rates of the Complex Mechanisms for Growth and Dissolution of Minerals Using a Combination of Rare-Event Theories ⬇️

Anhydrous Calcium Oxalate Polymorphism: A Combined Computational and Synchrotron X-ray Diffraction Study

Anisotropy of Earth's D″ layer and stacking faults in the MgSiO3 post-perovskite phase

Atomic-Scale Pathway of the Pyramid-to-Dome Transition during Ge Growth on Si(001)

Blue emitting C2-symmetrical dibenzothiazolyl substituted pyrrole, furan and thiophene

Calculations of the Evolution of the Ca L<sub>23</sub> Fine Structure in Amorphous Calcium Carbonate

Can Point Defects in Surfaces in Solution be Atomically Resolved by Atomic Force Microscopy?

Computational Insight into Calcium–Sulfate Ion Pair Formation

Correlations among hydrogen bonds in liquid water

Critical Role of the Surface Reconstruction in the Thermodynamic Stability of{105}Ge Pyramids on Si(001)

Derivation of an Accurate Force-Field for Simulating the Growth of Calcium Carbonate from Aqueous Solution: A New Model for the Calcite−Water Interface

Development of accurate force fields for the simulation of biomineralization

Efficient reconstruction of complex free energy landscapes by multiple walkers metadynamics

Enhanced deep-blue emission from Pt(II) complexes bound to 2-pyridyltetrazolate and an ortho-xylene-linked bis(NHC)cyclophane.

Entropy Drives Calcium Carbonate Ion Association

Evolution of theGe∕Si(001)wetting layer during Si overgrowth and crossover between thermodynamic and kinetic behavior

Examining the Accuracy of Density Functional Theory for Predicting the Thermodynamics of Water Incorporation into Minerals: The Hydrates of Calcium Carbonate

Exploring polymorphism: the case of benzene

Exploring the influence of organic species on pre- and post-nucleation calcium carbonate

Exploring the role of ions and amino acids in directing the growth of minerals from solution

Homochirality in biomineral suprastructures induced by assembly of single-enantiomer amino acids from a nonracemic mixture

Influence of isotropic and biaxial strain on proton conduction in Y-doped BaZrO3: a reactive molecular dynamics study

Influence of temperature and anisotropic pressure on the phase transitions in alpha-cristobalite

Investigating the polymorphism in PR179: a combined crystal structure prediction and metadynamics study

Ion Pairing and Multiple Ion Binding in Calcium Carbonate Solutions Based on a Polarizable AMOEBA Force Field and Ab Initio Molecular Dynamics

Ligand-Induced Structural, Photophysical, and Electrochemical Variations in Tricarbonyl Rhenium(I) Tetrazolato Complexes

Microscopic evidence for liquid-liquid separation in supersaturated CaCO3 solutions.

Molecular dynamics simulations of liquid-liquid interfaces in an electric field: The water-1,2-dichloroethane interface

Morphological and Compositional Evolution of theGe/Si(001)Surface During Exposure to a Si Flux

N-heterocyclic carbenes as π*-acceptors in luminescent Re(I) triscarbonyl complexes

Negatively charged Ir(iii) cyclometalated complexes containing a chelating bis-tetrazolato ligand: synthesis, photophysics and the study of reactivity with electrophiles.

One-step assembly of Re(i) tricarbonyl 2-pyridyltetrazolato metallacalix[3]arene with aqua emission and reversible three-electron oxidation

PLUMED: A portable plugin for free-energy calculations with molecular dynamics

Photophysical and photochemical trends in tricarbonyl rhenium(I) N-heterocyclic carbene complexes

Probing the Multiple Structures of Vaterite through Combined Computational and Experimental Raman Spectroscopy

Proton-induced reversible modulation of the luminescent output of rhenium(I), iridium(III), and ruthenium(II) tetrazolate complexes

Reactive force field simulation of proton diffusion in BaZrO3 using an empirical valence bond approach

Resorcinol Crystallization from the Melt: A New Ambient Phase and New "Riddles".

Rhenium tetrazolato complexes coordinated to thioalkyl-functionalised phenanthroline ligands: synthesis, photophysical characterisation, and incubation in live HeLa cells

Self-assembling of zinc phthalocyanines on ZnO (1010) surface through multiple time scales

Separation of 18α(H)-, 18β(H)-oleanane and lupane by comprehensive two-dimensional gas chromatography

Simulation of Calcium Phosphate Species in Aqueous Solution: Force Field Derivation

Stable prenucleation mineral clusters are liquid-like ionic polymers

Structure and Dynamics of Water at Step Edges on the Calcite {101̅4} Surface

Structure of hydrated calcium carbonates: A first-principles study

Structure, Energetics, and Dynamics of Screw Dislocations in Even n-Alkane Crystals

Superionic Conduction in Substoichiometric LiAl Alloy: An Ab Initio Study

Synthesis, Photophysical and Electrochemical Investigation of Dinuclear Tetrazolato-Bridged Rhenium Complexes

Synthesis, structural, and photophysical investigation of diimine triscarbonyl Re(I) tetrazolato complexes

The Multiple Structures of Vaterite

The Use of Anisotropic Potentials in Modeling Water and Free Energies of Hydration

The photochemistry of rhenium(I) tricarbonyl N-heterocyclic carbene complexes.

The thermal stability of lattice-energy minima of 5-fluorouracil: metadynamics as an aid to polymorph prediction

Thermodynamically Consistent Force Field for Molecular Dynamics Simulations of Alkaline-Earth Carbonates and Their Aqueous Speciation

Topological defects and bulk melting of hexagonal ice.

Uncovering the Atomistic Mechanism for Calcite Step Growth

Unravelling the Shuttling Mechanism in a Photoswitchable Multicomponent Bistable Rotaxane

Virtual Probes of Mineral-Water Interfaces: The More Flops, the Better!

Water Is the Key to Nonclassical Nucleation of Amorphous Calcium Carbonate ⬇️

Wetting Properties of the CO2-Water-Calcite System via Molecular Simulations: Shape and Size Effects

Where Is the Most Hydrophobic Region? Benzopurpurine Self-Assembly at the Calcite–Water Interface