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List of works by Martial Boggio-Pasqua

A Mountaineering Strategy to Excited States: Highly Accurate Energies and Benchmarks for Medium Sized Molecules

scientific article published on 06 February 2020

A Theoretical Study of the N to O Linkage Photoisomerization Efficiency in a Series of Ruthenium Mononitrosyl Complexes

scientific article

A multi-addressable switch based on the dimethyldihydropyrene photochrome with remarkable proton-triggered photo-opening efficiency.

scientific article published on 30 October 2014

A roaming wavepacket in the dynamics of electronically excited 2-hydroxypyridine

scientific article published on 01 January 2014

Adiabatic versus nonadiabatic photoisomerization in photochromic ruthenium sulfoxide complexes: a mechanistic picture from density functional theory calculations

scientific article published on 27 May 2011

All Visible Light Switch Based on the Dimethyldihydropyrene Photochromic Core

scientific article published on 23 March 2020

Assessing Excited State Energy Gaps with Time-Dependent Density Functional Theory on Ru(II) Complexes

scientific article published on 8 August 2017

Assessing the Performances of CASPT2 and NEVPT2 for Vertical Excitation Energies

scientific article published on 25 March 2022

Benchmarking TD-DFT and Wave Function Methods for Oscillator Strengths and Excited-State Dipole Moments

scientific article published on 25 January 2021

CASPT2 Potential Energy Curves for NO Dissociation in a Ruthenium Nitrosyl Complex

scientific article published on 04 June 2020

Can a functionalized phosphine ligand promote room temperature luminescence of the [Ru(bpy)(tpy)]2+ core?

scientific article published on 28 November 2011

Computational and Crystallographic Examination of Naphthoquinone Based Diarylethene Photochromes

scientific article published on 05 June 2020

Controlling the photoreactivity of the photoactive yellow protein chromophore by substituting at the p-coumaric acid group

scientific article published on 11 May 2011

Counterintuitive absence of an excited-state intramolecular charge transfer reaction with 2,4,6-tricyanoanilines. Experimental and computational results

scientific article

Efficient Photoswitch System Combining a Dimethyldihydropyrene Pyridinium Core and Ruthenium(II) Bis-Terpyridine Entities.

scientific article published on 3 April 2017

Electronic Excited States and UV-Vis Absorption Spectra of the Dihydropyrene/Cyclophanediene Photochromic Couple: a Theoretical Investigation

scientific article published on 17 February 2020

Enantiomerization pathway and atropochiral stability of the BINAP ligand: a density functional theory study

scientific article published in February 2014

Establishing the Two-Photon Linkage Isomerization Mechanism in the Nitrosyl Complex trans-[RuCl(NO)(py)4](2+) by DFT and TDDFT.

scientific article published on 14 August 2015

Excited state tracking during the relaxation of coordination compounds

scientific article published on 23 February 2019

Fluorescence of the perylene radical cation and an inaccessible D(0)/D(1) conical intersection: An MMVB, RASSCF, and TD-DFT computational study

scientific article published in January 2010

Giant Ising-type magnetic anisotropy in trigonal bipyramidal Ni(II) complexes: experiment and theory

scientific article published on 15 February 2013

Hydrogen bonding controls excited-state decay of the photoactive yellow protein chromophore

scientific article

Is photoisomerization required for NO photorelease in ruthenium nitrosyl complexes?

scientific article published on 29 October 2016

Ligand selection in Ru(II) complexes for direct one-electron photooxidation of guanine: a combined computational and experimental study

scientific article published in January 2009

Linkage Photoisomerization Mechanism in a Photochromic Ruthenium Nitrosyl Complex: New Insights from an MS-CASPT2 Study

scientific article published on 14 November 2017

Multistep Photochemical Reactions of Polypyridine-Based Ruthenium Nitrosyl Complexes in Dimethylsulfoxide

scientific article published on 08 May 2020

Phosphoryl group as a strong σ-donor anionic phosphine-type ligand: a combined experimental and theoretical study on long-lived room temperature luminescence of the [Ru(tpy)(bpy)(Ph2PO)]+ complex

scientific article published on 28 January 2014

Photochemical reactions in biological systems: probing the effect of the environment by means of hybrid quantum chemistry/molecular mechanics simulations

scientific article published on 26 April 2012

Photostability via sloped conical intersections: a computational study of the pyrene radical cation

scientific article

Pivotal Role of a Pentacoordinate (3)MC State on the Photocleavage Efficiency of a Thioether Ligand in Ruthenium(II) Complexes: A Theoretical Mechanistic Study.

scientific article

Probing the photophysical capability of mono and bis(cyclometallated) Fe(ii) polypyridine complexes using inexpensive ground state DFT

article published in 2014

Reference Energies for Double Excitations

scientific article published on 13 February 2019

Relaxation Dynamics in Photoexcited Chiral Molecules Studied by Time-Resolved Photoelectron Circular Dichroism: Toward Chiral Femtochemistry ⬇️

scientific article published on 27 October 2016

Reversing the relative 3MLCT-3MC order in Fe(ii) complexes using cyclometallating ligands: a computational study aiming at luminescent Fe(ii) complexes

scientific article published on 01 August 2015

Self-assembled dimethyldihydropyrene-pyridyl substituted ligands with zinc(ii) meso-tetraphenylporphyrin via axial coordination

scientific article published on 01 October 2016

Spin-orbit effects on the photophysical properties of Ru(bpy)3(2+).

scientific article published in November 2009

The (N4C2)2- donor set as promising motif for bis(tridentate) iron(II) photoactive compounds

scientific article published on 18 November 2013

Theoretical Rationalization of the Dual Photophysical Behavior of C60

scientific article published on 20 February 2019

Theoretical characterization of the lowest triplet excited states of the tris-(1,4,5,8-tetraazaphenanthrene) ruthenium dication complex

scientific article published on 21 May 2008

Theoretical investigation of phosphinidene oxide polypyridine ruthenium(II) complexes: toward the design of a new class of photochromic compounds

scientific article

Theoretical investigation on the photophysical properties of model ruthenium complexes with diazabutadiene ligands [Ru(bpy)(3-x)(dab)(x)](2+) (x = 1-3).

scientific article published on October 2010

Towards the Limit of Atropochiral Stability: H-MIOP, an N-Heterocyclic Carbene Precursor and Cationic Analogue of the H-MOP Ligand

scientific article published on 23 March 2011

Transient metal-centered states mediate isomerization of a photochromic ruthenium-sulfoxide complex.

scientific article published on 18 May 2018

Unravelling the S → O linkage photoisomerization mechanisms in cis- and trans-[Ru(bpy)2(DMSO)2](2+) using density functional theory

scientific article published on 16 June 2014

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