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List of works by Carine Clavaguéra

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.

scientific article published on 9 April 2018

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

scientific article published on 19 June 2013

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

scientific article published on 22 August 2014

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

scientific article published on 10 November 2020

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

scientific article published on 13 July 2017

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

scientific article published on 01 September 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

scientific article published on 18 December 2015

Divalent Thulium Triflate: A Structural and Spectroscopic Study.

scientific article

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

scientific article published on 5 October 2017

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

scientific article published in December 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.

scientific article published on 2 May 2011

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

scientific article published on 01 July 2006

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

scientific article published on 9 October 2014

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

scientific article published on 01 October 2015

IRMPD spectroscopy of a protonated, phosphorylated dipeptide

scientific article

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

scientific article published on 2 March 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

scientific article published on 01 February 2013

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

article

Simulating Electron Dynamics in Polarizable Environments

scientific article published on 24 July 2017

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

scientific article published on 01 July 2018

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

scientific article published on 12 April 2016

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

scientific article

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

scientific article published in April 2010

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

scientific article published on 21 December 2014

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

scientific article published in February 2010

Structure of sodiated polyglycines.

scientific article

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

scientific article published on 9 December 2011

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

scientific article published on 15 February 2011

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

scientific article

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.

scientific article published on 25 July 2017

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

scientific article published in May 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

scientific article published on 01 October 2015

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