Publication

Self-consistent continuum solvation for optical absorption of complex molecular systems in solution

Publications associées (29)

Advancing Computational Chemistry with Stochastic and Artificial Intelligence Approaches

Computational chemistry aims to simulate reactions and molecular properties at the atomic scale, advancing the design of novel compounds and materials with economic, environmental, and societal implications. However, the field relies on approximate quantum ...

EPFL2023

Bridging Native and Intrinsic Structures of Microhydrated Biomolecules by Cold Ion Spectroscopy

Andrei Zviagin

Solving native structures of such large molecules, like biomolecules, is often challenging, particularly due to the potentially infinite number of non-covalent interactions with water. In this thesis, we report the use of cold ion gas-phase action spectros ...

EPFL2023

Many-body screening effects in liquid water

Alfredo Pasquarello, Igor Reshetnyak, Arnaud Guillaume Lorin

The screening arising from many-body excitations is a crucial quantity for describing absorption and inelastic X-ray scattering (IXS) of materials. Similarly, the electron screening plays a critical role in state-of-the-art approaches for determining the f ...

Nature Portfolio2023

koopmans: An Open-Source Package for Accurately and Efficiently Predicting Spectral Properties with Koopmans Functionals

Nicola Marzari, Giovanni Borghi, Ngoc Linh Nguyen, Nicola Colonna, Riccardo De Gennaro, Edward Baxter Linscott, Andrea Ferretti

Over the past decade we have developed Koopmans functionals, a computationally efficient approach for predicting spectral properties with an orbital-density-dependent functional framework. These functionals impose a generalized piecewise linearity conditio ...

Amer Chemical Soc2023

Multiparty Homomorphic Encryption: from Theory to Practice

Christian Vincent Mouchet

Multiparty homomorphic encryption (MHE) enables a group of parties to encrypt data in a way that (i) enables the evaluation of functions directly over its ciphertexts and (ii) enforces a joint cryptographic access-control over the underlying data. By exten ...

EPFL2023

Isotope Effects on the Electronic Spectra of Ammonia from Ab Initio Semiclassical Dynamics

Jiri Vanicek, Yannick Calvino Alonso, Eriks Kletnieks

Despite its simplicity, the single-trajectory thawed Gaussian approximation has proven useful for calculating the vibrationally resolved electronic spectra of molecules with weakly anharmonic potential energy surfaces. Here, we show that the thawed Gaussia ...

2023

Practical Implementations of Remote Power Side-Channel and Fault-Injection Attacks on Multitenant FPGAs

Francesco Regazzoni, Mirjana Stojilovic, Ognjen Glamocanin, Dina Gamaleldin Ahmed Shawky Mahmoud

Cloud computing environments increasingly provision FPGAs because of their fine-grained, highly parallel, and flexible hardware architecture. The availability of FPGAs in the cloud fueled research on the security risks associated with exposing FPGA fabric ...

Springer, Cham2023

Projector-based augmented stacking framework for irregularly shaped objects

Yves Weinand, Katrin Beyer, Julien Gamerro, Andrea Settimi, Qianqing Wang, Edward Carlo Giorgio Andò

Augmented reality in additive fabrication is predominantly applied to the manufacturing of structures from regularly shaped materials. Our work however embraces natural heterogeneity, by focusing on the assembly of irregularly shaped elements such as miner ...

2023

Advancing atomic force microscopy through open source instrumentation

Mustafa Kangül

Atomic force microscopy (AFM), a member of the scanning probe microscopy (SPM) family, holds a unique position as a nano-characterization instrument in the fields of physics, chemistry, and biology. Its ability to provide atomic resolution and operate in v ...

EPFL2023