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Publications associées (18)

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Matrix-product-operator approach to the nonequilibrium steady state of driven-dissipative quantum arrays

Vincenzo Savona, Hugo Pierre Alexandre Flayac, Eduardo Carlo Mascarenhas Moraes

We develop a numerical procedure to efficiently model the nonequilibrium steady state of one-dimensional arrays of open quantum systems based on a matrix-product operator ansatz for the density matrix. The procedure searches for the null eigenvalue of the ...

American Physical Society2015

One-Pot Polyol Synthesis of Pt/CeO2 and Au/CeO2 Nanopowders as Catalysts for CO Oxidation

Christian Ludwig, Andrea Testino, Mohamed Tarik, Frank Pilger

The facile one-pot synthesis of CeO2-based catalysts has been developed to prepare a relatively large amount of nanopowders with relevant catalytic activity towards CO oxidation. The method consists of a two-steps process carried out in ethylene glycol: in ...

Amer Scientific Publishers2015

Electrostatics of solvated systems in periodic boundary conditions

Nicola Marzari, Oliviero Andreussi

Continuum solvation methods can provide an accurate and inexpensive embedding of quantum simulations in liquid or complex dielectric environments. Notwithstanding a long history and manifold applications to isolated systems in open boundary conditions, the ...

Amer Physical Soc2014

Energy-level alignment in organic dye-sensitized TiO2 from GW calculations

Filippo de Angelis, Luigi Giacomazzi

The electronic energy levels of some representative isolated and oxide-supported organic dyes, relevant for photovoltaic applications, are investigated using many-body perturbation theory within the GW approximation. We consider a set of all-organic dyes ( ...

Amer Inst Physics2013

Conductance Switching and Many-Valued Logic in Porphyrin Assemblies

Nicola Marzari

We investigate quantum interference in the transport properties of porphyrin-based molecular devices, and are able to develop a minimal but qualitatively accurate model of conductance based on the maximally localized Wannier functions of just the isolated ...

Amer Chemical Soc2013

Altered DNA Binding and Amplification of Human Breast Cancer Suppressor Gene BRCA1 Induced by a Novel Antitumor Compound, [Ru(eta(6)-p-phenylethacrynate)Cl-2(pta)]

Paul Joseph Dyson

The ruthenium-based complex [Ru(eta(6)-p-phenylethacrynate)Cl-2(pta)] (pta = 1,3,5-triaza-7-phosphatricyclo-[3.3.1.1]decane), termed ethaRAPTA, is an interesting antitumor compound. The elucidation of the molecular mechanism of drug activity is central to ...

2012

Towards Multi-Level Modeling of Self-Assembling Intelligent Micro-Systems

Alcherio Martinoli, Jürgen Brugger, Grégory Mermoud

We investigate and model the dynamics of two-dimensional stochastic self-assembly of intelligent micro-systems with minimal requirements in terms of sensing, actuation, and control. A microscopic agent-based model accounts for spatiality and serves as a ba ...

IFAAMAS2009

A dual representation for targeting process retrofit, application to a pulp and paper process

François Maréchal, David Brown

A method for the analysis of process energy requirements has been used to identify in an early design stage the potential process retrofit measures in an integrated pulp and paper mill. The minimum energy requirements (MER) of the process were computed by ...

Elsevier2005

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Altered DNA Binding and Amplification of Human Breast Cancer Suppressor Gene BRCA1 Induced by a Novel Antitumor Compound, [Ru(eta(6)-p-phenylethacrynate)Cl-2(pta)]

Paul Joseph Dyson

2012