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Concept

Periodic systems of small molecules

Related publications (30)

The elliptical Ornstein-Uhlenbeck process

Sofia Charlotta Olhede

We introduce the elliptical Ornstein-Uhlenbeck (OU) process, which is a generalisation of the well-known univariate OU process to bivariate time series. This process maps out elliptical stochastic oscillations over time in the complex plane, which are obse ...

INT PRESS BOSTON, INC2023

Periodic and aperiodic NiFe nanomagnet/ferrimagnet hybrid structures for 2D magnon steering and interferometry with high extinction ratio

Dirk Grundler, Andrea Mucchietto, Sho Watanabe, Vinayak Shantaram Bhat, Elif Nur Dayi, Shixuan Shan

File formats are described in read_me files in the concerning folder. For plotting and data evaluation, Python 2.7 was used. Example scripts for plotting are provided. ...

Zenodo2023

Low-energy Electron Holography Microscope for Imaging of Single Molecules

Sven Alexander Szilagyi

Structure determination techniques are an essential tool to investigate and understand molecules, especially in biology, where functionality crucially depends on structure. The dominant high-resolution methods, such as transmission electron microscopy and ...

EPFL2022

Modeling non-covalent interactions in condensed phase

Veronika Juraskova

The modeling of non-covalent interactions, solvation effects, and chemical reactions in complex molecular environment is a challenging task. Current state-of-the-art approaches often rely on static computations using implicit solvent models and harmonic ap ...

EPFL2022

Active sites on copper-based catalysts for electrochemical CO2 reduction selectively to C2+ products

Jie Zhang

Electrochemical CO2 reduction (eCO2RR) towards value-added chemicals, powered by renewable electricity, is a promising technology for storing the intermittent renewable energy in the form of chemical bonds. Among the various products of eCO2RR, multi-carbo ...

EPFL2022

Two-dimensional atomically bridged nanoporous silicate-based membranes for gas separation

Mostapha Dakhchoune

The synthesis of molecular-sieving two-dimensional zeolitic membranes by the assembly of crystalline building blocks without resorting to the secondary growth process is highly desirable. The precise pore size for molecular sieving, ultrathin thickness, an ...

EPFL2021

Constructing periodic orbits of high-dimensional chaotic systems by an adjoint-based variational method

Tobias Schneider, Omid Ashtari, Sajjad Azimi

Chaotic dynamics in systems ranging from low-dimensional nonlinear differential equations to high-dimensional spatiotemporal systems including fluid turbulence is supported by nonchaotic, exactly recurring time-periodic solutions of the governing equations ...

2022

Design, synthesis, reactivity, and magnetic properties of uranium based oxide and nitride complexes

Luciano Barluzzi

The activation of small molecules is a paramount challenge in modern chemistry. The use of cheap and abundant molecules such as N2, H2, CO2, or CO as energy supplies or as precursors for fine chemicals production is highly desirable. In particular, the onl ...

EPFL2021

Machine-Learning of Atomic-Scale Properties Based on Physical Principles

Michele Ceriotti, Michael John Willatt

We briefly summarize the kernel regression approach, as used recently in materials modelling, to fitting functions, particularly potential energy surfaces, and highlight how the linear algebra framework can be used to both predict and train from linear fun ...

Springer International Publishing2020

Carbon dioxide reduction by lanthanide(iii) complexes supported by redox-active Schiff base ligands

Rosario Scopelliti, Marinella Mazzanti, Nadir Jori, Davide Toniolo

Here we have explored the ability of Schiff bases to act as electron reservoirs and to enable the multi-electron reduction of small molecules by lanthanide complexes. We report the reductive chemistry of the Ln(iii) complexes of the tripodal heptadentate S ...

2020

Activation of small molecules promoted by multimetallic complexes supported by redox active ligands

Davide Toniolo

The activation of small molecule is a topic of high current interest. A variety of homogeneous end heterogeneous catalysts have been studied to be able to promote chemical transformation of industrial relevance under mild condition and therefore decrease t ...

EPFL2020

The perceptual relevance of balance, evenness, and entropy in musical rhythms

Steffen Alexander Herff

There is an uncountable number of different ways of characterizing almost any given real-world stimulus. This necessitates finding stimulus features that are perceptually relevant - that is, they have distinct and independent effects on the perception and ...

ELSEVIER2020

A class of 2-local finite spectra which admit a v1/2-self-map

Philip Egger

At the prime 2, Behrens, Hill, Hopkins and Mahowald showed that M-2 (1, 4) admits a 32-periodic v(2)-self-map. More recently, in joint work with Mahowald, we showed that A(1) also admits a 32-periodic v(2)-self-map. This leads to the question of whether th ...

ACADEMIC PRESS INC ELSEVIER SCIENCE2020

Gold Chain Formation via Local Lifting of Surface Reconstruction by Hot Electron Injection on H-2(D-2)/Au(111)

Klaus Kern, Anna Maria Roslawska, Abhishek Grewal

The hexagonal close packed surface of gold shows a 22 x root 3 "herringbone" surface reconstruction which makes it unique among the (111) surfaces of all metals. This long-range energetically favored dislocation pattern appears in response to the strong te ...

AMER CHEMICAL SOC2020

Representations and descriptors unifying the study of molecular and bulk systems

Kevin Rossi

Establishing a unified framework for describing the structures of molecular and periodic systems is a long-standing challenge in physics, chemistry, and material science. With the rise of machine learning methods in these fields, there is a growing need fo ...

WILEY2019

Gas-Phase Ozone Reactions with a Structurally Diverse Set of Molecules: Barrier Heights and Reaction Energies Evaluated by Coupled Cluster and Density Functional Theory Calculations

Jeremy Samuel Arey, Peter Rudolf Tentscher, Daniela Trogolo

Reactions with ozone transform organic and inorganic molecules in water treatment systems as well as in atmospheric chemistry, either in the aqueous phase, at gas/particle interfaces, or in the gas phase. Computed thermokinetic data can be used to estimate ...

AMER CHEMICAL SOC2019

Transferable Machine-Learning Model of the Electron Density

Michele Ceriotti, Anne-Clémence Corminboeuf, Alberto Fabrizio, David Mark Wilkins, Benjamin André René Meyer, Andrea Grisafi

The electronic charge density plays a central role in determining the behavior of matter at the atomic scale, but its computational evaluation requires demanding electronic-structure calculations. We introduce an atom-centered, symmetry-adapted framework t ...

2019

Design and validation of bioorthogonal probes for cellular disease models

Pier Luca D'Alessandro

Well-validated chemical probes enable testing of biological hypotheses, investigation of target tractability and translatability to the clinical phase. Consequently, these important tool compounds play a key role in the drug discovery process. Moreover, th ...

EPFL2019

Mask-aligner Talbot lithography using a 193 nm CW light source

Toralf Scharf, Wilfried Noell, Raoul Kirner

We present and discuss Talbot mask-aligner lithography, relying on a continuous wave laser emitting at 193nm for the illumination. In this source, a diode laser at 772nm is amplified by a tapered amplifier in master-oscillator power-amplifier configuration ...

2018

Comparison of permutationally invariant polynomials, neural networks, and Gaussian approximation potentials in representing water interactions through many-body expansions

Michele Ceriotti, Giulio Imbalzano

The accurate representation of multidimensional potential energy surfaces is a necessary requirement for realistic computer simulations of molecular systems. The continued increase in computer power accompanied by advances in correlated electronic structur ...

2018