Publications associées à Molecular dynamics in electronically excited states using time-dependent density functional theory

Excited State-Specific CASSCF Theory for the Torsion of Ethylene

State-specific complete active space self-consistent field (SS-CASSCF) theory has emerged as a promising route to accurately predict electronically excited energy surfaces away from molecular equilibria. However, its accuracy and practicality for chemical ...

Amer Chemical Soc2024

Alpha peak frequency affects visual performance beyond temporal resolution

Michael Herzog, Maya Roinishvili, David Pascucci, Maëlan Quentin Menétrey

Recent work suggests that the individual alpha peak frequency (IAPF) reflects the temporal resolution of visual processing: individuals with higher IAPF can segregate stimuli at shorter intervals compared to those with lower IAPF. However, this evidence ma ...

2024

Predicting Visual Stimuli From Cortical Response Recorded With Wide-Field Imaging in a Mouse

Silvestro Micera, Daniela De Luca

Neural decoding of the visual system is a subject of research interest, both to understand how the visual system works and to be able to use this knowledge in areas, such as computer vision or brain-computer interfaces. Spike-based decoding is often used, ...

Ieee-Inst Electrical Electronics Engineers Inc2024

Serial Dependence in Human Visual Perception and Decision-Making

Gizay Ceylan

Decisions about a current visual stimulus are systematically biased by recently encountered stimuli, a phenomenon known as serial dependence. In human vision, for instance, we tend to report the features of current images as more similar â i.e., an attra ...

EPFL2024

Structure and dynamics of liquid water from ab initio simulations: adding Minnesota density functionals to Jacob's ladder

Ursula Röthlisberger, Justin Villard, Martin Peter Bircher

The accurate representation of the structural and dynamical properties of water is essential for simulating the unique behavior of this ubiquitous solvent. Here we assess the current status of describing liquid water using ab initio molecular dynamics, wit ...

Royal Soc Chemistry2024

SVGC-AVA: 360-Degree Video Saliency Prediction With Spherical Vector-Based Graph Convolution and Audio-Visual Attention

Pascal Frossard, Li Wei, Chenglin Li, Qin Yang, Yuelei Li

Viewers of 360-degree videos are provided with both visual modality to characterize their surrounding views and audio modality to indicate the sound direction. Though both modalities are important for saliency prediction, little work has been done by joint ...

Ieee-Inst Electrical Electronics Engineers Inc2024

Encoding quantum-chemical knowledge into machine-learning models of complex molecular properties

Ksenia Briling

Statistical (machine-learning, ML) models are more and more often used in computational chemistry as a substitute to more expensive ab initio and parametrizable methods. While the ML algorithms are capable of learning physical laws implicitly from data, ad ...

EPFL2024

Efficient and insightful descriptors for representing molecular and material space

Alexander Jan Goscinski

Data-driven approaches have been applied to reduce the cost of accurate computational studies on materials, by using only a small number of expensive reference electronic structure calculations for a representative subset of the materials space, and using ...

EPFL2024

Probing and modulating inter-areal coupling in the cortical visual motion processing pathway with non-invasive brain stimulation

Michele Bevilacqua

In the last few years, stroke ranked as the second most common cause of death and is the third most significant condition affecting disability-adjusted life years (DALYs) worldwide. Being the most prevalent and quality of life impacting post-stroke symptom ...

EPFL2024

Machine learning-aided generative molecular design

Philippe Schwaller, Jeff Guo

Machine learning has provided a means to accelerate early-stage drug discovery by combining molecule generation and filtering steps in a single architecture that leverages the experience and design preferences of medicinal chemists. However, designing mach ...

Nature Portfolio2024

Decoding electroencephalographic responses to visual stimuli compatible with electrical stimulation

Silvestro Micera, Laura Toni, Fiorenzo Artoni, Simone Romeni

Electrical stimulation of the visual nervous system could improve the quality of life of patients affected by acquired blindness by restoring some visual sensations, but requires careful optimization of stimulation parameters to produce useful perceptions. ...

Aip Publishing2024

Temporal aspects of feature integration in vision

Lukas Vogelsang

To fully comprehend visual perception, we need to necessarily understand its temporal dimension. Our visual environment is highly dynamic, requiring the processing and integration of temporal signals in order to make sense of it. Many processes, such as th ...

EPFL2024

Oxidative Defect Detection Within Free and Packed DNA Systems: A Quantum Mechanical/Molecular Mechanics (QM/ MM) Approach

Ursula Röthlisberger

Base excision repair enzymes (BERs) detect and repair oxidative DNA damage with efficacy despite the small size of the defects and their often only minor structural impact. A charge transfer (CT) model for rapid scanning of DNA stretches has been evoked to ...

Swiss Chemical Soc2024

Advancing Computational Chemistry with Stochastic and Artificial Intelligence Approaches

Justin Villard

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

Machine-learning the electronic density of states: electronic properties without quantum mechanics

Chiheb Ben Mahmoud

The electronic density of states (DOS) quantifies the distribution of the energy levels that can be occupied by electrons in a quasiparticle picture and is central to modern electronic structure theory. It also underpins the computation and interpretation ...

EPFL2023

The role of Zn in C-S-H atomic structure, nucleation and growth

Anna Morales Melgares

The most promising solution towards cementitious materials with a lower carbon footprint is the partial substitution of the clinker by supplementary cementitious materials (SCMs) such as fly ash, blast furnace slag, limestone and calcined clays. The produc ...

EPFL2023

Computational Studies for the Design of Metalloenzyme Mimics

Guido Frisari

At present, there is no general standard automated method for engineering metalloenzymes, industrially-relevant systems able to catalyze environmentally friendly reactions. One of the most studied natural metalloenzymes is the second isoform of human carbo ...

EPFL2023

Convolutional neural network classifies visual stimuli from cortical response recorded with wide-field imaging in mice

Silvestro Micera, Daniela De Luca

Objective. The optic nerve is a good location for a visual neuroprosthesis. It can be targeted when a subject cannot receive a retinal prosthesis and it is less invasive than a cortical implant. The effectiveness of an electrical neuroprosthesis depends on ...

IOP Publishing Ltd2023

Comparing transferability in neural network approaches and linear models for machine-learning interaction potentials

Kevin Rossi

Atomic simulations using machine learning interatomic potential (MLIP) have gained a lot of popularity owing to their accuracy in comparison to conventional empirical potentials. However, the transferability of MLIP to systems outside the training set pose ...

AMER PHYSICAL SOC2023

The OpenMolcas Web: A Community-Driven Approach to Advancing Computational Chemistry

Francesco Aquilante

The developments of the open-source OpenMolcas chemistry software environment since spring 2020 are described, with a focus on novel functionalities accessible in the stable branch of the package or via interfaces with other packages. These developments sp ...

Washington2023