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List of works by Paul Fleurat-Lessard

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

scientific article published on 16 April 2018

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

scientific article published on 11 August 2011

A qualitative failure of B3LYP for textbook organic reactions ⬇️

scientific article published on April 10, 2012

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

scientific article published on 12 July 2019

A valence bond view of isocyanides' electronic structure

Accelerating VASP electronic structure calculations using graphic processing units

scientific article published on 20 August 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

scientific article published on 26 November 2019

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

scientific article published on 14 April 2020

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

scientific article published on 25 January 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.

scientific article published in December 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

scientific article published in August 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

scientific article published on 13 February 2018

Free energy calculations: an efficient adaptive biasing potential method

scientific article published in May 2010

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

scientific article published on 17 October 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?

scientific article

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

scientific article published on 4 July 2017

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

scientific article published on 8 September 2016

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

scientific article

New insights in chemical reactivity from quantum chemical topology

scientific article published on 04 March 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

scientific article published on 01 May 2018

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

scientific article published on 31 January 2017

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

scientific article published on 23 January 2013

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

scientific article published on 20 April 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

scientific article published on 16 October 2020

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

scientific article published on 01 May 2000

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

scientific article published on 12 January 2015

Substituent effects in Ugi-smiles reactions

scientific article published on 13 August 2013

The Taming of Redox-Labile Phosphidotitanocene Cations

scientific article published on 29 January 2019

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

scientific article published on 01 March 2005

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

scientific article published on 01 September 2004

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

scientific article published on August 2005

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

scientific article

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

scientific article published on 13 June 2011

Unusual bond formation in aspartic protease inhibitors: a theoretical study

scientific article published on 01 January 2007

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