Romain Berraud-Pache

Romain Berraud-Pache
Sorbonne Université | UPMC · Laboratoire d'Archéologie Moléculaire et Structurale (LAMS)

PhD

About

20
Publications
2,231
Reads
How we measure 'reads'
A 'read' is counted each time someone views a publication summary (such as the title, abstract, and list of authors), clicks on a figure, or views or downloads the full-text. Learn more
546
Citations
Citations since 2016
18 Research Items
542 Citations
2016201720182019202020212022020406080100120
2016201720182019202020212022020406080100120
2016201720182019202020212022020406080100120
2016201720182019202020212022020406080100120
Additional affiliations
February 2018 - October 2020
Max Planck Institute for Coal Research
Position
  • PostDoc Position
October 2014 - September 2017
Université Gustave Eiffel
Position
  • PhD Student

Publications

Publications (20)
Article
Natural bio-surfactants have recently attracted much more attention due to their biodegradability and biocompatibility. They are often associated with clay materials to synthesize organoclays and can therefore be ideal materials for environmentally friendly oil-based drilling fluids. In this study, a bio-organoclay was obtained by modifying bentoni...
Article
Here we will comment on how one can make use of the newest developments in quantum theory, implemented in the ORCA software, to predict excited state lifetimes from scratch. Starting only from the Lewis structure of a given molecule, now it is possible to compute or estimate its photophysical rates and even emission color of OLEDs.
Article
Full-text available
Many studies have recently explored a new class of reversible photoswitching compounds named Donor-Acceptor Stenhouse Adducts (DASAs). Upon light irradiation, these systems evolve from a coloured open-chain to a colourless closed-ring form, while the thermal back-reaction occurs at room temperature. In order to fulfill the requirements for differen...
Article
Full-text available
The ability to accurately compute low-energy excited states of chlorophylls is critically important for understanding the vital roles they play in light harvesting, energy transfer, and photosynthetic charge separation. The challenge for quantum chemical methods arises both from the intrinsic complexity of the electronic structure problem and, in t...
Article
Full-text available
Similarity transformed equation of motion coupled cluster theory offers an efficient way of computing excited state energies by decoupling the space of singles from higher excitations. However, when computing properties with this method, one is left with a choice between an expensive method involving a transformation into the space of the singles a...
Article
In this paper the potential energy curves of charge transfer (CT) electronic states and their interaction with local ones have been investigated. Besides the global view of these curves, special attention has been paid to the region of the crossing and the infinite separation limit. It was found that triple excitations are needed to accurately desc...
Article
Boron-dipyrromethene (BODIPY) molecules form a class of fluorescent dyes known for their exceptional photoluminescence properties. Today, they are used extensively in various applications from fluorescent imaging to opto-electronics. The ease of altering the BODIPY core has allowed scientists to synthesize dozens of analogues by exploring chemical...
Article
The extensive research focusing on fluorescent organic dyes for bioimaging has made this in-vivo method available for a diverse range of applications. One way to enhance this method is to tune the absorption and emission wavelengths of dyes to the near-infrared region where better light penetration and imaging resolution can be achieved. For this p...
Article
Full-text available
The different colors of light emitted by bioluminescent beetles that use an identical substrate and chemiexcitation reaction sequence to generate light remain a challenging and controversial mechanistic conundrum. The crystal structures of two beetle luciferases with red- and blue-shifted light relative to the green yellow light of the common firef...
Article
The bioluminescence emission from fireflies is an astounding tool to mark and view cells. However, the bioluminescent mechanism is not completely deciphered, limiting the comprehension of key processes. We use a theoretical approach to study for the first time the arrival of a dioxygen molecule inside the firefies protein and the formation of the d...
Article
Full-text available
In less than half a century, the hybrid QM/MM method has become one of the most used technique to model molecules embedded in a complex environment. A well-known application of the QM/MM method is for biological systems. Nowadays, one can understand how enzymatic reactions work or compute spectroscopic properties, like the wavelength of emission. H...
Article
Firefly bioluminescence is a quite efficient process largely used for numerous applications. However, some fundamental photochemical properties of the light emitter are still to be analyzed. Indeed, the light emitter, oxyluciferin, can be in six different forms due to inter-exchange reactions. In this work, we present the simulation of the absorpti...
Article
Bioluminescence is a phenomenon that has fascinated mankind for centuries. Today the phenomenon and its sibling, chemiluminescence, have impacted society with a number of useful applications in fields like analytical chemistry and medicine, just to mention two. In this review, a molecular-orbital perspective is adopted to explain the chemistry behi...
Thesis
La bioluminescence est un processus complexe dans lequel la réaction chimique d'un substrat, catalysée par une protéine, entraîne l'apparition d'une émission de lumière dans le spectre visible. Dans le cas des lucioles, un insecte émettant dans le domaine du jaune-vert, le substrat se nomme luciférine et la protéine luciférase. Cependant, la taille...
Article
In this publication we conduct calculations on a newly synthesised red-shifted emitter of luciferin in order to understand what are the main contributions to the colour-shifting emission. Indeed the bioluminescent system, especially from fireflies, is one of the main resources for medical imaging but its efficiency greatly depends on the wavelength...
Article
The bioluminescence reaction of many biological subspecies, most notably fireflies, forms dioxetanone derivatives as high-energy intermediates. The thermal instability of dioxetanones complicates understanding of the transition from the ground state to the first excited state that leads to light emission. Herein, we report the reaction mechanism of...
Article
The reaction between the TTF-fused dipyrido[3,2-a:2',3'-c]phenazine (dppz) ligand (L) and 1 equiv of Ln(hfac)3·2H2O (hfac(-) = 1,1,1,5,5,5-hexafluoroacetyacetonate) or 1 equiv of Ln(tta)3·2H2O (tta(-) = 2-thenoyltrifluoroacetonate) (Ln(III) = Dy(III) or Yb(III)) metallic precursors leads to four mononuclear complexes of formula [Ln(hfac)3(L)]·C6H14...

Network

Cited By