Multipole moments for embedding potentials: Exploring different atomic allocation algorithms

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We perform an error analysis of a fully discretised Streamline Upwind Petrov Galerkin Dynamical Low Rank (SUPG-DLR) method for random time-dependent advection-dominated problems. The time integration scheme has a splitting-like nature, allowing for potenti ...

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 ...

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 ...

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 ...

We propose a novel approach to evaluating the ionic Seebeck coefficient in electrolytes from relatively short equilibrium molecular dynamics simulations, based on the Green-Kubo theory of linear response and Bayesian regression analysis. By exploiting the ...

In this paper we will consider distributed Linear-Quadratic Optimal Control Problems dealing with Advection-Diffusion PDEs for high values of the Peclet number. In this situation, computational instabilities occur, both for steady and unsteady cases. A Str ...

The vast amount of computational studies on electrical conduction in solid-state electrolytes is not mirrored by comparable efforts addressing thermal conduction, which has been scarcely investigated despite its relevance to thermal management and (over)he ...

Electron cloud continues to be one of the main limiting factors of the Large Hadron Collider (LHC), the biggest accelerator at CERN. These clouds form in the beam chamber when positively charged particles are passing through and cause unwanted effects in b ...

The proliferation of microscopy methods for live-cell imaging offers many new possibilities for users but can also be challenging to navigate. The prevailing challenge in live-cell fluorescence microscopy is capturing intra-cellular dynamics while preservi ...

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 ...

Time-domain solutions of Maxwell’s equations in homogeneous and isotropic media are paramount to studying transient or broadband phenomena. However, analytical solutions are generally unavailable for practical applications, while numerical solutions are co ...

Entanglement forging based variational algorithms leverage the bipartition of quantum systems for addressing ground-state problems. The primary limitation of these approaches lies in the exponential summation required over the numerous potential basis stat ...

Perovskite-based solar cells are currently the most rapidly advancing photovoltaic technology but concerns about their long-term stability are still impeding full-scale commercialization. This thesis provides computational insights into some of the stabili ...

Geometric properties of lattice quantum gravity in two dimensions are studied numerically via Monte Carlo on Euclidean Dynamical Triangulations. A new computational method is proposed to simulate gravity coupled with fermions, which allows the study of int ...

Genome-wide chromatin conformation capture assays provide formidable insights into the spatial organization of genomes. However, due to the complexity of the data structure, their integration in multi-omics workflows remains challenging. We present data st ...

The present work proposes an extension to the approach of [Xi, C; et al. J. Chem. Theory Comput. 2022, 18, 6878] to calculate ion solvation free energies from first-principles (FP) molecular dynamics (MD) simulations of a hybrid solvation model. The approa ...

Background and Objective: Computational models of the cardiovascular system allow for a detailed and quantitative investigation of both physiological and pathological conditions, thanks to their ability to combine clinical-possibly patient-specific-data wi ...

Charge separation processes in organic semiconductors play a pivotal role in diverse applications ranging from photovoltaics to photocatalysis. Understanding these mechanisms, particularly the role of hybrid charge-transfer (CT) states, is essential for ad ...

Drones hold promise to assist in civilian tasks. To realize this application, future drones must operate within large cities, covering large distances while navigating within cluttered urban landscapes. The increased efficiency of winged drones over rotary ...

The rapid development of wearable biomedical systems now enables real-time monitoring of electroencephalography (EEG) signals. Acquisition of these signals relies on electrodes. These systems must meet the design challenge of selecting an optimal set of el ...

Multipole moments for embedding potentials: Exploring different atomic allocation algorithms

Chattez avec Graph Search

Error estimates for SUPG-stabilised Dynamical Low Rank Approximations

Efficient and insightful descriptors for representing molecular and material space

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

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

Seebeck Coefficient of Ionic Conductors from Bayesian Regression Analysis

A Streamline Upwind Petrov-Galerkin Reduced Order Method for Advection-Dominated Partial Differential Equations Under Optimal Control

Thermal conductivity of Li 3 PS 4 solid electrolytes with ab initio accuracy

Characterization of Transverse Instabilities Driven by Electron Cloud

Live-cell imaging powered by computation

Machine learning-aided generative molecular design

The time-domain Cartesian multipole expansion of electromagnetic fields

Hybrid ground-state quantum algorithms based on neural Schrödinger forging

Computational Studies on the Stability of Organic-Inorganic Hybrid Halide Lead Perovskites

Hausdorff dimension of fermions on a random lattice

Orchestrating chromosome conformation capture analysis with Bioconductor

Solvation Free Energies from Machine Learning Molecular Dynamics

The role of computational methods in cardiovascular medicine: a narrative review

Charge-Transfer States in Organic Nanowires

Accurate and agile flight with winged drones

FETCH: A Fast and Efficient Technique for Channel Selection in EEG Wearable Systems