Search Results - "Tremblay, Jean‐Christophe"

Ethical Artificial Intelligence in Chemical Research and Development: A Dual Advantage for Sustainability by Hermann, Erik, Hermann, Gunter, Tremblay, Jean-Christophe

“…Artificial intelligence can be a game changer to address the global challenge of humanity-threatening climate change by fostering sustainable development…”
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A rapid sequential chromatographic separation of U- and Th-decay series radionuclides in water samples by Dalencourt, Claire, Chabane, Mohamed Nait, Tremblay-Cantin, Jean-Christophe, Larivière, Dominic

“…A new sequential protocol for the separation and preconcentration of U, Th, Ra, Po and Pb for the same sample aliquot has been designed. The optimized stacking…”
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Local current analysis on defective zigzag graphene nanoribbons devices for biosensor material applications by Shao, Jingjing, Paulus, Beate, Tremblay, Jean Christophe

“…In this contribution, we aim at investigating the mechanism of biosensing in graphene‐based materials from first principles. Inspired by recent experiments, we…”
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A posteriori localization of many‐body excited states through simultaneous diagonalization by Blanc, Ambre, Monari, Antonio, Tremblay, Jean Christophe

“…In this paper we propose a numerical method to localize many‐electron excited states. To characterize the electronic structure of the electronic excited states…”
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Probing Electronic Fluxes via Time-Resolved X-Ray Scattering by Hermann, Gunter, Pohl, Vincent, Dixit, Gopal, Tremblay, Jean Christophe

“…The current flux density is a vector field that can be used to describe theoretically how electrons flow in a system out of equilibrium. In this work, we…”
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An open‐source framework for analyzing N‐electron dynamics. I. Multideterminantal wave functions by Pohl, Vincent, Hermann, Gunter, Tremblay, Jean Christophe

“…The aim of the present contribution is to provide a framework for analyzing and visualizing the correlated many‐electron dynamics of molecular systems, where…”
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An open‐source framework for analyzing N‐electron dynamics. II. Hybrid density functional theory/configuration interaction methodology by Hermann, Gunter, Pohl, Vincent, Tremblay, Jean Christophe

“…In this contribution, we extend our framework for analyzing and visualizing correlated many‐electron dynamics to non‐variational, highly scalable electronic…”
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Probing Electronic Symmetry Reduction during Charge Migration via Time‐Resolved X‐Ray Diffraction by Tremblay, Jean Christophe, Blanc, Ambre, Krause, Pascal, Giri, Sucharita, Dixit, Gopal

“…The present work focuses on probing ultrafast charge migration after symmetry‐breaking excitation using ultrashort laser pulses. LiCN is chosen as prototypical…”
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Theoretical chemistry and quantum dynamics at interfaces: Celebrating the career of Peter Saalfrank on the occasion of his 60th birthday by Bande, Annika, González, Leticia, Klamroth, Tillmann, Christophe Tremblay, Jean

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ORBKIT: A modular python toolbox for cross-platform postprocessing of quantum chemical wavefunction data by Hermann, Gunter, Pohl, Vincent, Tremblay, Jean Christophe, Paulus, Beate, Hege, Hans-Christian, Schild, Axel

“…ORBKIT is a toolbox for postprocessing electronic structure calculations based on a highly modular and portable Python architecture. The program allows…”
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Conformational control over π-conjugated electron pairing in 1D organic polymers by Alcón, Isaac, Shao, Jingjing, Tremblay, Jean Christophe, Paulus, Beate

“…During the past decades π-conjugated bi-radicals have attracted increasing attention, due to the existence of two close-in-energy resonant electronic…”
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Quantum control of electronic fluxes during adiabatic attosecond charge migration in degenerate superposition states of benzene by Jia, Dongming, Manz, Jörn, Paulus, Beate, Pohl, Vincent, Tremblay, Jean Christophe, Yang, Yonggang

“…[Display omitted] •The control of adiabatic attosecond charge migration in benzene using rationally designed pulses is demonstrated.•The analysis of transient…”
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Understanding Charge Transport in Triarylmethyl-Based Spintronic Nanodevices by Shao, Jingjing, Alcón, Isaac, Paulus, Beate, Tremblay, Jean Christophe

“…In this Article, we explore the potential of triarylmethyl (TAM) oligomers as devices for organic molecular spintronic applications. We use the Landauer…”
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Twisting Between Topological Phases in 1D Conjugated Polymers via a Multiradical Transition State by Alcón, Isaac, Canonico, Luis Manuel, Papior, Nick, Garcia, Jose‐Hugo, Cummings, Aron W., Tremblay, Jean‐Christophe, Pruneda, Miguel, Brandbyge, Mads, Paulus, Beate, Roche, Stephan

“…In recent years, it has become possible via on‐surface bottom‐up synthesis to engineer the topological character of carbon nanostructures. Graphene nanoribbons…”
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Attosecond Control of Restoration of Electronic Structure Symmetry by Liu, ChunMei, Manz, Jörn, Ohmori, Kenji, Sommer, Christian, Takei, Nobuyuki, Tremblay, Jean Christophe, Zhang, Yichi

“…Laser pulses can break the electronic structure symmetry of atoms and molecules by preparing a superposition of states with different irreducible…”
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Electronic Current Mapping of Transport through Defective Zigzag Graphene Nanoribbons by Shao, Jingjing, Pohl, Vincent, Marsoner Steinkasserer, Lukas Eugen, Paulus, Beate, Tremblay, Jean Christophe

“…In this contribution, we aim at supporting theoretical transistor material design using a combination of electronic structure theory, transport simulations,…”
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Attosecond angular flux of partial charges on the carbon atoms of benzene in non-aromatic excited state by Hermann, Gunter, Liu, ChunMei, Manz, Jörn, Paulus, Beate, Pohl, Vincent, Tremblay, Jean Christophe

“…[Display omitted] •Angular electronic fluxes yield mechanistic information about charge migration.•A pincerwise motion at the nuclei is observed for the S0+S2…”
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Mechanistic Insights into Electronic Current Flow through Quinone Devices by Conrad, Lawrence, Alcón, Isaac, Tremblay, Jean Christophe, Paulus, Beate

“…Molecular switches based on functionalized graphene nanoribbons (GNRs) are of great interest in the development of nanoelectronics. In experiment, it was found…”
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Electron Symmetry Breaking during Attosecond Charge Migration Induced by Laser Pulses: Point Group Analyses for Quantum Dynamics by Haase, Dietrich, Hermann, Gunter, Manz, Jörn, Pohl, Vincent, Tremblay, Jean Christophe

“…Quantum simulations of the electron dynamics of oriented benzene and Mg-porphyrin driven by short (<10 fs) laser pulses yield electron symmetry breaking during…”
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Imaging the Ultrafast Photoelectron Transfer Process in Alizarin-TiO2 by Gomez, Tatiana, Hermann, Gunter, Zarate, Ximena, Pérez-Torres, Jhon Fredy, Tremblay, Jean Christophe

“…In this work, we adopt a quantum mechanical approach based on time-dependent density functional theory (TDDFT) to study the optical and electronic properties…”
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