Lista de obras - Carine Clavaguéra - Dominio Público Uruguay

A Predicted Organometallic Series Following a 32-Electron Principle: An@C28(An = Th, Pa+, U2+, Pu4+)

scientific article published on 01 January 2009

A new, centered 32-electron system: the predicted [U@Si20]6−-like isoelectronic series

AMOEBA Polarizable Force Field Parameters of the Heme Cofactor in Its Ferrous and Ferric Forms.

artículo científico publicado en 2018

Ab Initio Extension of the AMOEBA Polarizable Force Field to Fe(2.).

artículo científico publicado en 2013

Accuracy of density functionals in the description of dispersion interactions and IR spectra of phosphates and phosphorylated compounds

artículo científico publicado en 2014

Assessing cluster models of solvation for the description of vibrational circular dichroism spectra: synergy between static and dynamic approaches

artículo científico publicado en 2020

Assessment of density functionals for computing thermodynamic properties of lanthanide complexes.

artículo científico

Calculated lanthanide contractions for molecular trihalides and fully hydrated ions: The contributions from relativity and 4f-shell hybridization

Can density functional methods be used for open-shell actinide molecules? Comparison with multiconfigurational spin-orbit studies

artículo científico publicado en 2004

Chemical properties of the predicted 32-electron systems Pu@Sn12 and Pu@Pb12

Chirality-dependent structuration of protonated or sodiated polyphenylalanines: IRMPD and ion mobility studies

artículo científico publicado en 2015

Divalent Thulium Triflate: A Structural and Spectroscopic Study.

artículo científico publicado en 2017

Electronic Structures of Mono-Oxidized Copper and Nickel Phosphasalen Complexes.

artículo científico publicado en 2017

Electronic spectrum of tryptophan-phenylalanine. A correlated ab initio and time-dependent density functional theory study.

artículo científico publicado en 2009

Finite Temperature Infrared Spectra from Polarizable Molecular Dynamics Simulations

scientific article published on 01 August 2014

Free energy simulations of a GTPase: GTP and GDP binding to archaeal initiation factor 2.

artículo científico publicado en 2011

Gd(III) Polyaminocarboxylate Chelate: Realistic Many-Body Molecular Dynamics Simulations for Molecular Imaging Applications

artículo científico publicado en 2006

Hydration Gibbs free energies of open and closed shell trivalent lanthanide and actinide cations from polarizable molecular dynamics

artículo científico publicado en 2014

Hydration of the sulfate dianion in cold nanodroplets: SO42−(H2O)12 and SO42−(H2O)13

artículo científico publicado en 2015

IRMPD spectroscopy of a protonated, phosphorylated dipeptide

artículo científico publicado en 2008

Lanthanidocenes: Synthesis, Structure and Bonding of Linear Sandwich Complexes of Lanthanides

scientific article published on 22 October 2018

Molecular Dynamics Study of the Hydration of Lanthanum(III) and Europium(III) Including Many-Body Effects

On the accuracy of population analyses based on fitted densities

artículo científico publicado en 2017

Preventing iron(ii) precipitation in aqueous systems using polyacrylic acid: some molecular insights

scientific article published on 01 July 2018

Relationship between Conformational Dynamics and Electron Transfer in a Desolvated Peptide. Part I. Structures

artículo científico publicado en 2013

Relationship between Conformational Dynamics and Electron Transfer in a Desolvated Peptide. Part II. Temperature Dependence

article

Simulating Electron Dynamics in Polarizable Environments

artículo científico publicado en 2017

Small molecule activation with divalent samarium triflate: a synergistic effort to cleave O2

artículo científico publicado en 2018

Stepwise Hydration of 2-Aminooxazole: Theoretical Insight into the Structure, Finite Temperature Behavior and Proton-Induced Charge Transfer

artículo científico publicado en 2016

Strategy for Modeling the Infrared Spectra of Ion-Containing Water Drops

artículo científico publicado en 2017

Structural, energetic and dynamical properties of sodiated oligoglycines: relevance of a polarizable force field

artículo científico publicado en 2010

Structure and thermodynamics of Mg:phosphate interactions in water: a simulation study

artículo científico publicado en 2014

Structure of sodiated octa-glycine: IRMPD spectroscopy and molecular modeling

artículo científico publicado en 2010

Structure of sodiated polyglycines.

artículo científico publicado en 2012

Structures and IR spectra of the Gramicidin S peptide: pushing the quest for low-energy conformations

artículo científico publicado en 2011

The shape of gaseousn-butylbenzene: Assessment of computational methods and comparison with experiments

artículo científico publicado en 2011

Theoretical study of the hydrated Gd3+ ion: structure, dynamics, and charge transfer.

artículo científico publicado en 2006

Towards a 32-Electron Principle: Pu@Pb12 and Related Systems

scientific article published on 01 January 2007

Tuning the Stability of Pd(IV) Intermediates Using a Redox Non-innocent Ligand Combined with an Organolanthanide Fragment.

artículo científico publicado en 2017

UV-visible degradation of boscalid--structural characterization of photoproducts and potential toxicity using in silico tests

artículo científico publicado en 2014

Ultrasoft pseudopotentials for lanthanide solvation complexes: Core or valence character of the 4f electrons

scientific article published on 01 April 2006

Ultraviolet degradation of procymidone - structural characterization by gas chromatography coupled with mass spectrometry and potential toxicity of photoproducts usingin silicotests

article

Vibrational mode assignment of finite temperature infrared spectra using the AMOEBA polarizable force field

artículo científico publicado en 2015

Lista de obras de Carine Clavaguéra

A Predicted Organometallic Series Following a 32-Electron Principle: An@C28(An = Th, Pa+, U2+, Pu4+)

A new, centered 32-electron system: the predicted [U@Si20]6−-like isoelectronic series

AMOEBA Polarizable Force Field Parameters of the Heme Cofactor in Its Ferrous and Ferric Forms.

Ab Initio Extension of the AMOEBA Polarizable Force Field to Fe(2.).

Accuracy of density functionals in the description of dispersion interactions and IR spectra of phosphates and phosphorylated compounds

Assessing cluster models of solvation for the description of vibrational circular dichroism spectra: synergy between static and dynamic approaches

Assessment of density functionals for computing thermodynamic properties of lanthanide complexes.

Calculated lanthanide contractions for molecular trihalides and fully hydrated ions: The contributions from relativity and 4f-shell hybridization

Can density functional methods be used for open-shell actinide molecules? Comparison with multiconfigurational spin-orbit studies

Chemical properties of the predicted 32-electron systems Pu@Sn12 and Pu@Pb12

Chirality-dependent structuration of protonated or sodiated polyphenylalanines: IRMPD and ion mobility studies

Divalent Thulium Triflate: A Structural and Spectroscopic Study.

Electronic Structures of Mono-Oxidized Copper and Nickel Phosphasalen Complexes.

Electronic spectrum of tryptophan-phenylalanine. A correlated ab initio and time-dependent density functional theory study.

Finite Temperature Infrared Spectra from Polarizable Molecular Dynamics Simulations

Free energy simulations of a GTPase: GTP and GDP binding to archaeal initiation factor 2.

Gd(III) Polyaminocarboxylate Chelate: Realistic Many-Body Molecular Dynamics Simulations for Molecular Imaging Applications

Hydration Gibbs free energies of open and closed shell trivalent lanthanide and actinide cations from polarizable molecular dynamics

Hydration of the sulfate dianion in cold nanodroplets: SO42−(H2O)12 and SO42−(H2O)13

IRMPD spectroscopy of a protonated, phosphorylated dipeptide

Lanthanidocenes: Synthesis, Structure and Bonding of Linear Sandwich Complexes of Lanthanides

Molecular Dynamics Study of the Hydration of Lanthanum(III) and Europium(III) Including Many-Body Effects

On the accuracy of population analyses based on fitted densities

Preventing iron(ii) precipitation in aqueous systems using polyacrylic acid: some molecular insights

Relationship between Conformational Dynamics and Electron Transfer in a Desolvated Peptide. Part I. Structures

Relationship between Conformational Dynamics and Electron Transfer in a Desolvated Peptide. Part II. Temperature Dependence

Simulating Electron Dynamics in Polarizable Environments

Small molecule activation with divalent samarium triflate: a synergistic effort to cleave O2

Stepwise Hydration of 2-Aminooxazole: Theoretical Insight into the Structure, Finite Temperature Behavior and Proton-Induced Charge Transfer

Strategy for Modeling the Infrared Spectra of Ion-Containing Water Drops

Structural, energetic and dynamical properties of sodiated oligoglycines: relevance of a polarizable force field

Structure and thermodynamics of Mg:phosphate interactions in water: a simulation study

Structure of sodiated octa-glycine: IRMPD spectroscopy and molecular modeling

Structure of sodiated polyglycines.

Structures and IR spectra of the Gramicidin S peptide: pushing the quest for low-energy conformations

The shape of gaseousn-butylbenzene: Assessment of computational methods and comparison with experiments

Theoretical study of the hydrated Gd3+ ion: structure, dynamics, and charge transfer.

Towards a 32-Electron Principle: Pu@Pb12 and Related Systems

Tuning the Stability of Pd(IV) Intermediates Using a Redox Non-innocent Ligand Combined with an Organolanthanide Fragment.

UV-visible degradation of boscalid--structural characterization of photoproducts and potential toxicity using in silico tests

Ultrasoft pseudopotentials for lanthanide solvation complexes: Core or valence character of the 4f electrons

Ultraviolet degradation of procymidone - structural characterization by gas chromatography coupled with mass spectrometry and potential toxicity of photoproducts usingin silicotests

Vibrational mode assignment of finite temperature infrared spectra using the AMOEBA polarizable force field