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Published on 8 July 2019
Present position
CEA senior researcher
Quantum chemistry (Density Functional Theory) on molecular inorganic complexes and organic molecules related to energy applications

Research interests
Calculations of electronic structures and molecular properties (reaction processes, spectroscopies, redox) to rationalize structure-properties relationships in molecular-based system. Current interests lie in catalytic mechanisms for nitrene transfers using high valent Fe complexes and original organic dye molecules for Dye-Sensitized Solar Cell processes.

From 2019: Associate director of Doctoral School of Chemistry and Life sciences (Univ. Grenoble Alps)
From 2014: Member of the HDR committee of Doctoral School of Chemistry and Life sciences (Univ. Grenoble Alps)
1999-2016: Head of the team Ionic Recognition and Coordination Chemistry
2005-2012: Head of the Laboratory of Chemistry and Inorganic biology (joint unit CEA-Univ. J. Fourier)
2013-2018: Member of the Scientific Committee of Arcane Labex
2004-2014: Member of the Council of the Doctoral School of Chemistry and Life sciences (Univ. J. Fourier)
2002-2015: Management and teaching in two Teaching Units at Univ. J. Fourier (Metals, Health and Environment)

1998 Accreditation to supervise Research (HDR) from University J. Fourier-Grenoble I
1989 PhD in Chemistry from University J. Fourier-Grenoble I
1985 Agregation in Chemistry
1981-1986 Scholarship at Ecole Normale Supérieure de St-Cloud

2010 Recipient of “Palmes Académiques”

Some recent representative publications
D. Joly, L. Pellejà, S. Narbey, F. Oswald, T. Meyer, Y. Kervella, P. Maldivi, J. N. Clifford, E. Palomares, and R. Demadrille
“Metal-free organic sensitizers with narrow absorption in the visible for solar cells exceeding 10% efficiency”
Energy Environ. Sci., 2015, 8, 2010-18. DOI: 10.1039/c5ee00444f

Matthew G. Quesne, Senthilnathan Dhurairajan, Devendra Singh, Devesh Kumar, Pascale Maldivi, Alexander B. Sorokin and Sam P. de Visser
“Origin of the enhanced reactivity of µ-nitrido-bridged diiron(IV)-oxo porphyrinoid complexes over cytochrome P450 Compound I”
ACS Catalysis, 2016, 6, 2230-2243. DOI: 10.1021/acscatal.5b02720

Eric Gouré, Senthilnathan Dhurairajan, Frédéric Avenier, Patrick Dubourdeaux, Florian Albrieux, Colette Lebrun, Pascale Maldivi and Jean-Marc Latour
“ Tautomeric equilibrium and nitrene transfer in a diiron(IV) nitrene amido species”
Angew. Chem. Intl. Ed., 2017, 56, 4305-4309. DOI: 10.1002/anie.201612472

Ranjan Patra, Guillaume Coin, Ludovic Castro, Patrick Dubourdeaux, Martin Clémancey, Jacques Pécaut, Colette Lebrun, Pascale Maldivi, and Jean-Marc Latour
“Rational Design of Fe Catalyts for Olefin Aziridination through DFT-based Mechanistic Analysis”
Catal. Sci. Technol., 2017, 7, 4388-4400. DOI: 10.1039/c7cy01283g

Seungwoo Hong, Xiaoyan Lu, Yong-Min Lee, Takehiro Ohta, Takashi Ogura, Pascale Maldivi, Jean-Marc Latour, Ritimukta Sarangi, and Wonwoo Nam
“Achieving One-Electron Oxidation of a Mononuclear Nonheme Iron(V)-Imido Complex”
J. Am. Chem. Soc., 2017, 139, 14372-14375. DOI: 10.1021/jacs.7b08161

Adrian Calborean, Cristian Morari, and Pascale Maldivi
“Combined molecular and periodic DFT analysis of the adsorption of Co macrocycles on graphene”
J. Comput. Chem., 2018, 39, 130-138. DOI: 10.1002/jcc.25093