How to Find Molecules with Long-lasting Charge Migration?

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This thesis investigates the magnetic properties of single atoms and molecules adsorbed on thin magnesium oxide decoupling layers, grown on a silver single crystal. To address these systems experimentally, we use a low temperature scanning tunneling micros ...

The problem of learning graphons has attracted considerable attention across several scientific communities, with significant progress over the re-cent years in sparser regimes. Yet, the current techniques still require diverg-ing degrees in order to succe ...

Context. A novel high-performance exact pair-counting toolkit called fast correlation function calculator (FCFC) is presented.Aims. With the rapid growth of modern cosmological datasets, the evaluation of correlation functions with observational and simula ...

Non-convex constrained optimization problems have become a powerful framework for modeling a wide range of machine learning problems, with applications in k-means clustering, large- scale semidefinite programs (SDPs), and various other tasks. As the perfor ...

Finding cycles in directed graphs enables important applications in various domains such as finance, biology, chemistry, and network science. However, as the size of graph datasets continues to grow, it becomes increasingly difficult to discover cycles wit ...

The advent of comprehensive synaptic wiring diagrams of large neural circuits has created the field of connectomics and given rise to a number of open research questions. One such question is whether it is possible to reconstruct the information stored in ...

It's been a little more than 40 years since researchers first suggested exploiting quantum physics to build more powerful computers. During this time, we have seen the development of many quantum algorithms and significant technological advances to make th ...

Using a combination of high-level ab initio electronic structure methods with efficient on-the-fly semiclassical evaluation of nuclear dynamics, we performed a massive scan of small polyatomic molecules searching for a long-lasting oscillatory dynamics of ...

In Urban Air Mobility (UAM) networks, takeoff and landing sites, called vertiports, are likely to experience intermittent closures due to, e.g., adverse weather. For safety, it will be required that all in-transit Urban Air Vehicles (UAVs) in a UAM network ...

We propose a new approach for normalization and simplification of logical formulas. Our approach is based on algorithms for lattice-like structures. Specifically, we present two efficient algorithms for computing a normal form and deciding the word problem ...

The goal of this thesis is to study continuous-domain inverse problems for the reconstruction of sparse signals and to develop efficient algorithms to solve such problems computationally. The task is to recover a signal of interest as a continuous function ...

Tracing ultrafast processes induced by interaction of light with matter is often very challenging. In molecular systems, the initially created electronic coherence becomes damped by the slow nuclear rearrangement on a femtosecond timescale which makes real ...

We introduce a novel hybrid algorithm to simulate the real-time evolution of quantum systems using parameterized quantum circuits. The method, named "projected - Variational Quantum Dynamics" (p-VQD) realizes an iterative, global projection of the exact ti ...

Investigating molecular excitations with femtosecond time resolution is of pivotal importance to understand the out-of-equilibrium processes taking place in molecular systems upon light absorption. The photochemistry of solvated species is heavily determin ...

Recursive blocked algorithms have proven to be highly efficient at the numerical solution of the Sylvester matrix equation and its generalizations. In this work, we show that these algorithms extend in a seamless fashion to higher-dimensional variants of g ...

Ligand exchange and CdS shell growth onto colloidal CdSe nanoplatelets (NPLs) using colloidal atomic layer deposition (c-ALD) were investigated by solid-state nuclear magnetic resonance (NMR) experiments, in particular, dynamic nuclear polarization (DNP) e ...

This paper is devoted to the distributed complexity of finding an approximation of the maximum cut (MAXCUT) in graphs. A classical algorithm consists in letting each vertex choose its side of the cut uniformly at random. This does not require any communica ...

NMR-based crystallography approaches involving the combination of crystal structure prediction methods, ab initio calculated chemical shifts and solid-state NMR experiments are powerful methods for crystal structure determination of microcrystalline powder ...

The efficiency of stochastic particle schemes for large scale simulations relies on the ability to preserve a uniform distribution of particles in the whole physical domain. While simple particle split and merge algorithms have been considered previously, ...

The central task in many interactive machine learning systems can be formalized as the sequential optimization of a black-box function. Bayesian optimization (BO) is a powerful model-based framework for \emph{adaptive} experimentation, where the primary go ...

How to Find Molecules with Long-lasting Charge Migration?

Chattez avec Graph Search

Magnetism of Single Surface Adsorbed Atoms Studied with Radio-Frequency STM

Learning Sparse Graphons And The Generalized Kesten-Stigum Threshold

Fast correlation function calculator A high-performance pair-counting toolkit

Augmented Lagrangian Methods for Provable and Scalable Machine Learning

Fast Parallel Algorithms for Enumeration of Simple, Temporal, and Hop-Constrained Cycles

Bayesian reconstruction of memories stored in neural networks from their connectivity

Practical Compilation of Quantum Programs

Search for long-lasting electronic coherence using on-the-fly ab initio semiclassical dynamics

Safety Verification for Urban Air Mobility Scheduling

Formula Normalizations in Verification

Variational Methods For Continuous-Domain Inverse Problems: the Quest for the Sparsest Solution

Core-Valence Attosecond Transient Absorption Spectroscopy of Polyatomic Molecules

An efficient quantum algorithm for the time evolution of parameterized circuits

Ultrafast Photoelectron and Optical Spectroscopies of Photoinduced Processes in Molecular Systems in Solution

Recursive blocked algorithms for linear systems with Kronecker product structure

Colloidal-ALD-Grown Core/Shell CdSe/CdS Nanoplatelets as Seen by DNP Enhanced PASS-PIETA NMR Spectroscopy

Local approximation of the Maximum Cut in regular graphs

Rapid Structure Determination of Molecular Solids Using Chemical Shifts Directed by Unambiguous Prior Constraints

Particle number control for direct simulation Monte-Carlo methodology using kernel estimates

Robust Adaptive Decision Making: Bayesian Optimization and Beyond