Publications associées à Champ multi-configurationnel auto-cohérent

Characterizing Conical Intersections in DNA/RNA Nucleobases with Multiconfigurational Wave Functions of Varying Active Space Size

We characterize the photochemically relevant conical intersections between the lowest-lying accessible electronic excited states of the different DNA/RNA nucleobases using Cholesky decomposition-based complete active space self-consistent field (CASSCF) al ...

Amer Chemical Soc2023

De novo design of protein interactions with learned surface fingerprints

Didier Trono, Henning Paul-Julius Stahlberg, Beat Fierz, Priscilla Turelli, Bruno Emanuel Ferreira De Sousa Correia, Elisa Oricchio, Sandrine Madeleine Suzanne Georgeon, Dongchun Ni, Andreas Scheck, Michael Bronstein

Physical interactions between proteins are essential for most biological processes governing life. However, the molecular determinants of such interactions have been challenging to understand, even as genomic, proteomic and structural data increase. This k ...

2023

Comparison of Different Formulations to Compute the Ground Return Parameters in the Analysis of High-Frequency Pulse Propagation Along a Wire Above a Lossy Ground

Farhad Rachidi-Haeri, Rafael Silva Alipio

The propagation characteristics along a single-conductor line above a lossy ground are assessed considering different formulations to compute the ground correction terms in the per-unit-length line parameters. It is shown that the often-used Sunde’s formul ...

2023

How Robust Is the Reversible Steric Shielding Strategy for Photoswitchable Organocatalysts?

Anne-Clémence Corminboeuf, Simone Gallarati, Raimon Fabregat I De Aguilar-Amat, Veronika Juraskova, Théo Pierre Jaffrelot Inizan

A highly appealing strategy to modulate a catalyst's activity and/or selectivity in a dynamic and noninvasive way is to incorporate a photoresponsive unit into a catalytically competent molecule. However, the description of the photoinduced conformational ...

AMER CHEMICAL SOC2022

A comprehensive framework for hard-magnetic beams: Reduced-order theory, 3D simulations, and experiments

Pedro Miguel Nunes Pereira de Almeida Reis, Dong Yan, Arefeh Abbasi

Thin beams made of magnetorheological elastomers embedded with hard-magnetic particles (hard-MREs) are capable of large deflections under an applied magnetic field. We propose a comprehensive framework, comprising a beam model and 3D finite element modelin ...

PERGAMON-ELSEVIER SCIENCE LTD2022

Polarons free from many-body self-interaction in density functional theory

Alfredo Pasquarello, Stefano Falletta

We develop a unified theoretical framework encompassing one-body and many-body forms of self-interaction. We find an analytic expression for both the one-body and the many-body self-interaction energies, and quantitatively connect the two expressions throu ...

2022

Design of a low-loss hybrid silicon-organic terahertz field detector

Ileana-Cristina Benea-Chelmus, Alessandro Tomasino, Francesco Bertot

We propose an innovative design for an integrated, low-loss on-chip terahertz (THz) field detector based on hybrid silicon-organic slot waveguides and THz antennas. We perform a numerical study of the dependency of electro-optic interaction on geometrical ...

IEEE2022

HP - A code for the calculation of Hubbard parameters using density-functional perturbation theory

Nicola Marzari, Iurii Timrov, Matteo Cococcioni

We introduce HP, an implementation of density-functional perturbation theory, designed to compute Hubbard parameters (on-site U and inter-site V ) in the framework of DFT+U and DFT+U+V. The code does not require the use of computationally expensive superce ...

ELSEVIER2022

Isotope dependence of the type I ELMy H-mode pedestal in JET-ILW hydrogen and deuterium plasmas

Henri Weisen, Mikhail Maslov

The pedestal structure, edge transport and linear MHD stability have been analyzed in a series of JET with the ITER-like wall hydrogen (H) and deuterium (D) type I ELMy H-mode plasmas. The pedestal pressure is typically higher in D than in H at the same in ...

IOP Publishing Ltd2021

Static and dynamic properties of non-collinear quantum antiferromagnets explored by neutron scattering

Luc Testa

This thesis is devoted to the investigation of static and dynamic properties of two different sets of quantum magnets with neutron scattering techniques and the help of linear spin wave theory. Both systems are copper-based with spin-1/2, which makes them ...

EPFL2021