Lista de obras - Paul Fleurat-Lessard - Dominio Público Uruguay

A Force Field for Water over Pt(111): Development, Assessment and Comparison

artículo científico publicado en 2018

A density functional theory study of the Nef-isocyanide reaction: mechanism, influence of parameters and scope

artículo científico publicado en 2011

A qualitative failure of B3LYP for textbook organic reactions ⬇️

artículo científico publicado el 10 de abril de 2012

A sterically congested 1,2-diphosphino-1'-boryl-ferrocene: synthesis, characterization and coordination to platinum

artículo científico publicado en 2019

A valence bond view of isocyanides' electronic structure

Accelerating VASP electronic structure calculations using graphic processing units

artículo científico publicado en 2012

Assessment of the exchange-correlation functionals for the physical description of spin transition phenomena by density functional theory methods: all the same?

scientific article published on 01 January 2007

Bridge-Clamp Bis(tetrazine)s with [N]8 π-Stacking Interactions and Azido-s-Aryl Tetrazines: Two Classes of Doubly Clickable Tetrazines

artículo científico publicado en 2019

Carbazole-based green and blue-BODIPY dyads and triads as donors for bulk heterojunction organic solar cells

artículo científico publicado en 2020

Challenging 50 years of established views on Ugi reaction: a theoretical approach

artículo científico publicado en 2012

Contrasting behavior of tetracene and perylene in collision-induced dissociation: a theoretical interpretation

scientific article published on 01 July 1999

Design of a multifunctionalizable BODIPY platform for the facile elaboration of a large series of gold(i)-based optical theranostics

scientific article published on 01 August 2018

Does back-bonding involve bonding orbitals in boryl complexes? A theoretical DFT study.

artículo científico publicado en 2002

Dynamical studies of the ozone isotope effect: A status report

scientific article published on 01 January 2006

Energy extrapolation schemes for adaptive multi-scale molecular dynamics simulations

artículo científico publicado en 2012

Evidences for the key role of hydrogen bonds in nucleophilic aromatic substitution reactions

scientific article published on 23 November 2011

Explicit Solvation Matters: Performance of QM/MM Solvation Models in Nucleophilic Addition

artículo científico publicado en 2018

Free energy calculations: an efficient adaptive biasing potential method

artículo científico publicado en 2010

Gold(I) Complexes of Ferrocenyl Polyphosphines: Aurophilic Gold Chloride Formation and Phosphine-Concerted Shuttling of a Dinuclear [ClAu···AuCl] Fragment

artículo científico publicado en 2016

How does microhydration impact on structure, spectroscopy and formation of disulfide radical anions? An ab initio investigation on dimethyldisulfide

Low Inhibiting Power of N···CO Based Peptidomimetic Compounds against HIV-1 Protease: Insights from a QM/MM Study

article

Molecular adsorption at Pt(111). How accurate are DFT functionals?

artículo científico publicado en 2015

Molecular mechanics models for the image charge, a comment on "including image charge effects in the molecular dynamics simulations of molecules on metal surfaces".

artículo científico publicado en 2017

Multiple Roles of Isocyanides in Palladium-Catalyzed Imidoylative Couplings: A Mechanistic Study.

artículo científico publicado en 2016

Multiscale Modeling of Chemistry in Water: Are We There Yet?

artículo científico publicado en 2013

New insights in chemical reactivity from quantum chemical topology

artículo científico publicado en 2021

Old Dog, New Tricks: Innocent, Five-coordinate Cyanocobalt Corroles

scientific article published on 26 May 2020

Optimizing the structures of minimum and transition state on the free energy surface

scientific article published on 01 January 2005

Oxidative C-N fusion of pyridinyl-substituted porphyrins

artículo científico publicado en 2018

Planar-Chiral 1,1'-Diboryl Metallocenes: Diastereoselective Synthesis from Boryl Cyclopentadienides and Spin Density Analysis of a Diborylcobaltocene.

artículo científico publicado en 2017

QMX: a versatile environment for hybrid calculations applied to the grafting of Al2Cl3Me3 on a silica surface.

artículo científico publicado en 2013

Rationalisation of the optical signatures of nor-dihydroxanthene-hemicyanine fused near-infrared fluorophores by first-principle tools.

artículo científico publicado en 2018

Simulating temperature programmed desorption of water on hydrated gamma-alumina from first-principles calculations

scientific article published on 01 April 2006

Solvent and Anion Effects on the Electrochemistry of Manganese Dipyrrin-Bisphenols

artículo científico publicado en 2020

Structure of triamidoaluminum complexes: a theoretical ab initio/IMOMM study

artículo científico publicado en 2000

Studies on the formal [3 + 2] cycloaddition of aziridines with alkenes for the synthesis of 1-azaspiroalkanes

artículo científico publicado en 2015

Substituent effects in Ugi-smiles reactions

artículo científico publicado en 2013

The Taming of Redox-Labile Phosphidotitanocene Cations

artículo científico publicado en 2019

The effect of zero-point energy differences on the isotope dependence of the formation of ozone: a classical trajectory study

artículo científico publicado en 2005

The transition-state region of the O((3)P)+O(2)((3)Sigma(g) (-)) potential energy surface

artículo científico publicado en 2004

Tracing the minimum-energy path on the free-energy surface

artículo científico

Trimerization products of trifluoroacetone: critical solvent effect on position and kinetics of anomeric equilibria

artículo científico publicado en 2008

Understanding the HIV-1 protease reactivity with DFT: what do we gain from recent functionals?

artículo científico publicado en 2011

Unusual bond formation in aspartic protease inhibitors: a theoretical study

scientific article published on 01 January 2007

Lista de obras de Paul Fleurat-Lessard

A Force Field for Water over Pt(111): Development, Assessment and Comparison

A density functional theory study of the Nef-isocyanide reaction: mechanism, influence of parameters and scope

A qualitative failure of B3LYP for textbook organic reactions ⬇️

A sterically congested 1,2-diphosphino-1'-boryl-ferrocene: synthesis, characterization and coordination to platinum

A valence bond view of isocyanides' electronic structure

Accelerating VASP electronic structure calculations using graphic processing units

Assessment of the exchange-correlation functionals for the physical description of spin transition phenomena by density functional theory methods: all the same?

Bridge-Clamp Bis(tetrazine)s with [N]8 π-Stacking Interactions and Azido-s-Aryl Tetrazines: Two Classes of Doubly Clickable Tetrazines

Carbazole-based green and blue-BODIPY dyads and triads as donors for bulk heterojunction organic solar cells

Challenging 50 years of established views on Ugi reaction: a theoretical approach

Contrasting behavior of tetracene and perylene in collision-induced dissociation: a theoretical interpretation

Design of a multifunctionalizable BODIPY platform for the facile elaboration of a large series of gold(i)-based optical theranostics

Does back-bonding involve bonding orbitals in boryl complexes? A theoretical DFT study.

Dynamical studies of the ozone isotope effect: A status report

Energy extrapolation schemes for adaptive multi-scale molecular dynamics simulations

Evidences for the key role of hydrogen bonds in nucleophilic aromatic substitution reactions

Explicit Solvation Matters: Performance of QM/MM Solvation Models in Nucleophilic Addition

Free energy calculations: an efficient adaptive biasing potential method

Gold(I) Complexes of Ferrocenyl Polyphosphines: Aurophilic Gold Chloride Formation and Phosphine-Concerted Shuttling of a Dinuclear [ClAu···AuCl] Fragment

How does microhydration impact on structure, spectroscopy and formation of disulfide radical anions? An ab initio investigation on dimethyldisulfide

Low Inhibiting Power of N···CO Based Peptidomimetic Compounds against HIV-1 Protease: Insights from a QM/MM Study

Molecular adsorption at Pt(111). How accurate are DFT functionals?

Molecular mechanics models for the image charge, a comment on "including image charge effects in the molecular dynamics simulations of molecules on metal surfaces".

Multiple Roles of Isocyanides in Palladium-Catalyzed Imidoylative Couplings: A Mechanistic Study.

Multiscale Modeling of Chemistry in Water: Are We There Yet?

New insights in chemical reactivity from quantum chemical topology

Old Dog, New Tricks: Innocent, Five-coordinate Cyanocobalt Corroles

Optimizing the structures of minimum and transition state on the free energy surface

Oxidative C-N fusion of pyridinyl-substituted porphyrins

Planar-Chiral 1,1'-Diboryl Metallocenes: Diastereoselective Synthesis from Boryl Cyclopentadienides and Spin Density Analysis of a Diborylcobaltocene.

QMX: a versatile environment for hybrid calculations applied to the grafting of Al2Cl3Me3 on a silica surface.

Rationalisation of the optical signatures of nor-dihydroxanthene-hemicyanine fused near-infrared fluorophores by first-principle tools.

Simulating temperature programmed desorption of water on hydrated gamma-alumina from first-principles calculations

Solvent and Anion Effects on the Electrochemistry of Manganese Dipyrrin-Bisphenols

Structure of triamidoaluminum complexes: a theoretical ab initio/IMOMM study

Studies on the formal [3 + 2] cycloaddition of aziridines with alkenes for the synthesis of 1-azaspiroalkanes

Substituent effects in Ugi-smiles reactions

The Taming of Redox-Labile Phosphidotitanocene Cations

The effect of zero-point energy differences on the isotope dependence of the formation of ozone: a classical trajectory study

The transition-state region of the O((3)P)+O(2)((3)Sigma(g) (-)) potential energy surface

Tracing the minimum-energy path on the free-energy surface

Trimerization products of trifluoroacetone: critical solvent effect on position and kinetics of anomeric equilibria

Understanding the HIV-1 protease reactivity with DFT: what do we gain from recent functionals?

Unusual bond formation in aspartic protease inhibitors: a theoretical study