Lista de obras - Graeme W Watson - Dominio Público Uruguay

A Comparative Picosecond Transient Infrared Study of 1-Methylcytosine and 5′-dCMP That Sheds Further Light on the Excited States of Cytosine Derivatives

scientific article published on 08 March 2011

A dipole polarizable potential for reduced and doped CeO(2) obtained from first principles

artículo científico publicado en 2011

Acceptor Levels inp-TypeCu2O: Rationalizing Theory and Experiment

artículo científico publicado en 2009

Altering the nature of coupling by changing the oxidation state in a {Mn6} cage

artículo científico publicado en 2020

Assessing the potential of Mg-doped Cr2O3as a novelp-type transparent conducting oxide

artículo científico publicado en 2016

Asymmetric acyl-transfer promoted by readily assembled chiral 4-N,N-dialkylaminopyridine derivatives

scientific article published on 20 June 2006

Atomistic modeling of multilayered ceria nanotubes

artículo científico publicado en 2007

Atomistic models for CeO(2)(111), (110), and (100) nanoparticles, supported on yttrium-stabilized zirconia

artículo científico publicado en 2002

Band alignment of rutile and anatase TiO2 ⬇️

artículo científico publicado el 7 de julio de 2013

Band gap anomalies of the ZnM2IIIO4 (MIII = Co, Rh, Ir) spinels

artículo científico publicado en 2011

CeO2 catalysed conversion of CO, NO2 and NO from first principles energetics

artículo científico publicado en 2005

Ceria co-doping: synergistic or average effect? ⬇️

scientific article published on 01 May 2014

Charge localization increases chemical expansion in cerium-based oxides

artículo científico publicado en 2012

Comparative molecular dynamics simulations of uncomplexed, 'agonist-bound' and 'antagonist-bound' alpha1A adrenoceptor models.

artículo científico publicado en 2005

Computational development of an α1A-adrenoceptor model in a membrane mimic

scientific article published on 01 November 2004

Computational study of antagonist/alpha1A adrenoceptor complexes--observations of conformational variations on the formation of ligand/receptor complexes.

artículo científico publicado en 2006

Computer aided design of nano-structured materials with tailored ionic conductivities

artículo científico publicado en 2005

Correlating Lithium Hydroxyl Accumulation with Capacity Retention in V2O5 Aerogel Cathodes

artículo científico publicado en 2016

Cu3MCh3 (M = Sb, Bi; Ch = S, Se) as candidate solar cell absorbers: insights from theory

artículo científico publicado en 2013

Defects in orthorhombic LaMnO3 - ionic versus electronic compensation

artículo científico publicado en 2018

Electronic energy changes associated with Guanine quadruplex formation: an investigation at the atomic level

artículo científico publicado en 2010

Flexible Metal-Organic Frameworks for Light-Switchable CO2 Sorption Using an Auxiliary Ligand Strategy

scientific article published on 09 July 2019

Hole localization in Al doped silica: A DFT + U description

artículo científico publicado en 2006

Influence of the Anion on Lone Pair Formation in Sn(II) Monochalcogenides: A DFT Study

artículo científico publicado en 2005

Intrinsic ferromagnetism in CeO2: dispelling the myth of vacancy site localization mediated superexchange

artículo científico publicado en 2009

J2suscep: Calculation of magnetic exchange coupling and temperature dependence of magnetic susceptibility

artículo científico publicado en 2021

Layered CeSO and LiCeSO Oxide Chalcogenides Obtained via Topotactic Oxidative and Reductive Transformations

scientific article published on 25 February 2019

Microwave induced preparation of a-axis oriented double-ended needle-shaped ZnO microparticles.

artículo científico publicado en 2004

Modeling the polaronic nature of p-type defects in Cu2O: The failure of GGA and GGA+U

artículo científico publicado en 2009

Modelling inorganic solids and their interfaces: A combined approach of atomistic and electronic structure simulation techniques ⬇️

artículo científico publicado el 1 de enero de 2003

Modelling oxygen defects in orthorhombic LaMnO3 and its low index surfaces.

artículo científico publicado en 2017

Modelling potential photovoltaic absorbers Cu3MCh4(M = V, Nb, Ta;Ch = S, Se, Te) using density functional theory

artículo científico publicado en 2016

Modelling the interaction of catecholamines with the alpha 1A adrenoceptor towards a ligand-induced receptor structure.

artículo científico publicado en 2005

Occupation matrix control of d- and f-electron localisations using DFT + U

artículo científico publicado en 2014

PbO2: from semi-metal to transparent conducting oxide by defect chemistry control

artículo científico publicado en 2013

Reduction of NO2 on ceria surfaces

artículo científico publicado en 2006

Solution Processing Route to Multifunctional Titania Thin Films: Highly Conductive and Photcatalytically Active Nb:TiO2

Sources of Conductivity and Doping Limits in CdO from Hybrid Density Functional Theory

artículo científico publicado en 2011

Stereochemistry of post-transition metal oxides: revision of the classical lone pair model

artículo científico publicado en 2011

Synthesis, structural characterisation and antiproliferative activity of a new fluorescent 4-amino-1,8-naphthalimide Tröger's base-Ru(ii)-curcumin organometallic conjugate

artículo científico publicado en 2018

Synthesis, structure and ionic conductivity in nanopolycrystalline BaF2/CaF2 heterolayers

scientific article published on 01 August 2003

The band structure of WO3 and non-rigid-band behaviour in Na0.67WO3 derived from soft x-ray spectroscopy and density functional theory

artículo científico publicado en 2013

The origin of the enhanced oxygen storage capacity of Ce1−x(Pd/Pt)xO2

scientific article published on 19 January 2011

The surface dependence of CO adsorption on Ceria

artículo científico publicado en 2006

The synthesis and characterisation of novel ferrocenyl polyphenylenes.

artículo científico publicado en 2012

Theoretical proton affinities of α1 adrenoceptor ligands

artículo científico publicado en 2005

Ultrafast IR spectroscopy of the short-lived transients formed by UV excitation of cytosine derivatives

scientific article published on 03 May 2007

Uncovering the Complex Behavior of Hydrogen inCu2O

artículo científico publicado en 2011

Understanding conductivity anomalies in CuI-based delafossite transparent conducting oxides: Theoretical insights

artículo científico publicado en 2010

Understanding doping anomalies in degenerate p-type semiconductor LaCuOSe

Validation of all-atom phosphatidylcholine lipid force fields in the tensionless NPT ensemble.

artículo científico publicado en 2008

Lista de obras de Graeme W Watson

A Comparative Picosecond Transient Infrared Study of 1-Methylcytosine and 5′-dCMP That Sheds Further Light on the Excited States of Cytosine Derivatives

A dipole polarizable potential for reduced and doped CeO(2) obtained from first principles

Acceptor Levels inp-TypeCu2O: Rationalizing Theory and Experiment

Altering the nature of coupling by changing the oxidation state in a {Mn6} cage

Assessing the potential of Mg-doped Cr2O3as a novelp-type transparent conducting oxide

Asymmetric acyl-transfer promoted by readily assembled chiral 4-N,N-dialkylaminopyridine derivatives

Atomistic modeling of multilayered ceria nanotubes

Atomistic models for CeO(2)(111), (110), and (100) nanoparticles, supported on yttrium-stabilized zirconia

Band alignment of rutile and anatase TiO2 ⬇️

Band gap anomalies of the ZnM2IIIO4 (MIII = Co, Rh, Ir) spinels

CeO2 catalysed conversion of CO, NO2 and NO from first principles energetics

Ceria co-doping: synergistic or average effect? ⬇️

Charge localization increases chemical expansion in cerium-based oxides

Comparative molecular dynamics simulations of uncomplexed, 'agonist-bound' and 'antagonist-bound' alpha1A adrenoceptor models.

Computational development of an α1A-adrenoceptor model in a membrane mimic

Computational study of antagonist/alpha1A adrenoceptor complexes--observations of conformational variations on the formation of ligand/receptor complexes.

Computer aided design of nano-structured materials with tailored ionic conductivities

Correlating Lithium Hydroxyl Accumulation with Capacity Retention in V2O5 Aerogel Cathodes

Cu3MCh3 (M = Sb, Bi; Ch = S, Se) as candidate solar cell absorbers: insights from theory

Defects in orthorhombic LaMnO3 - ionic versus electronic compensation

Electronic energy changes associated with Guanine quadruplex formation: an investigation at the atomic level

Flexible Metal-Organic Frameworks for Light-Switchable CO2 Sorption Using an Auxiliary Ligand Strategy

Hole localization in Al doped silica: A DFT + U description

Influence of the Anion on Lone Pair Formation in Sn(II) Monochalcogenides: A DFT Study

Intrinsic ferromagnetism in CeO2: dispelling the myth of vacancy site localization mediated superexchange

J2suscep: Calculation of magnetic exchange coupling and temperature dependence of magnetic susceptibility

Layered CeSO and LiCeSO Oxide Chalcogenides Obtained via Topotactic Oxidative and Reductive Transformations

Microwave induced preparation of a-axis oriented double-ended needle-shaped ZnO microparticles.

Modeling the polaronic nature of p-type defects in Cu2O: The failure of GGA and GGA+U

Modelling inorganic solids and their interfaces: A combined approach of atomistic and electronic structure simulation techniques ⬇️

Modelling oxygen defects in orthorhombic LaMnO3 and its low index surfaces.

Modelling potential photovoltaic absorbers Cu3MCh4(M = V, Nb, Ta;Ch = S, Se, Te) using density functional theory

Modelling the interaction of catecholamines with the alpha 1A adrenoceptor towards a ligand-induced receptor structure.

Occupation matrix control of d- and f-electron localisations using DFT + U

PbO2: from semi-metal to transparent conducting oxide by defect chemistry control

Reduction of NO2 on ceria surfaces

Solution Processing Route to Multifunctional Titania Thin Films: Highly Conductive and Photcatalytically Active Nb:TiO2

Sources of Conductivity and Doping Limits in CdO from Hybrid Density Functional Theory

Stereochemistry of post-transition metal oxides: revision of the classical lone pair model

Synthesis, structural characterisation and antiproliferative activity of a new fluorescent 4-amino-1,8-naphthalimide Tröger's base-Ru(ii)-curcumin organometallic conjugate

Synthesis, structure and ionic conductivity in nanopolycrystalline BaF2/CaF2 heterolayers

The band structure of WO3 and non-rigid-band behaviour in Na0.67WO3 derived from soft x-ray spectroscopy and density functional theory

The origin of the enhanced oxygen storage capacity of Ce1−x(Pd/Pt)xO2

The surface dependence of CO adsorption on Ceria

The synthesis and characterisation of novel ferrocenyl polyphenylenes.

Theoretical proton affinities of α1 adrenoceptor ligands

Ultrafast IR spectroscopy of the short-lived transients formed by UV excitation of cytosine derivatives

Uncovering the Complex Behavior of Hydrogen inCu2O

Understanding conductivity anomalies in CuI-based delafossite transparent conducting oxides: Theoretical insights

Understanding doping anomalies in degenerate p-type semiconductor LaCuOSe

Validation of all-atom phosphatidylcholine lipid force fields in the tensionless NPT ensemble.