Publications related to Graph Theory Meets Ab Initio Molecular Dynamics: Atomic Structures and Transformations at the Nanoscale

Unlabeled Principal Component Analysis and Matrix Completion

We introduce robust principal component analysis from a data matrix in which the entries of its columns have been corrupted by permutations, termed Unlabeled Principal Component Analysis (UPCA). Using algebraic geometry, we establish that UPCA is a well-de ...

Microtome Publishing2024

Chalcogen bonding catalysis

Jieping Zhu

Catalysts play a major role in chemical synthesis, and catalysis is considered to be a green and economic process. Catalysis is dominated by covalent interactions between the catalyst and substrate. The design of non-covalent catalysts came into limelight ...

Royal Society of Chemistry2024

Gas/Surface reactions probed by reflection absorption infrared spectroscopy

Harmina Vejayan

In my thesis, I present an investigation of the dissociation reactions of gas phase molecules on single crystal metal surfaces studied by a molecular beam in combination with Reflection Absorption Infrared Spectroscopy (RAIRS). Two gas/surface systems were ...

EPFL2023

Singular quadratic eigenvalue problems: linearization and weak condition numbers

Daniel Kressner, Ivana Sain Glibic

The numerical solution of singular eigenvalue problems is complicated by the fact that small perturbations of the coefficients may have an arbitrarily bad effect on eigenvalue accuracy. However, it has been known for a long time that such perturbations are ...

SPRINGER2023

Probing Water Dissociation and Oxygen Replacement on Partially Oxygen-Covered Cu(111) by Reflection Absorption Infrared Spectroscopy

Rainer Beck, Harmina Vejayan, Mateusz Suchodol

The presence of chemisorbed oxygen on the Cu(111) surface is known to strongly reduce the activation barrier for water dissociation as compared to bare Cu(111). Here, we present direct experimental evidence for the hydrogen abstraction mechanism responsibl ...

2023

A mixed precision LOBPCG algorithm

Daniel Kressner, Meiyue Shao, Yuxin Ma

The locally optimal block preconditioned conjugate gradient (LOBPCG) algorithm is a popular approach for computing a few smallest eigenvalues and the corresponding eigenvectors of a large Hermitian positive definite matrix A. In this work, we propose a mix ...

SPRINGER2023

From Trees to Barcodes and Back Again: A Combinatorial, Probabilistic and Geometric Study of a Topological Inverse Problem

Adélie Eliane Garin

In this thesis, we investigate the inverse problem of trees and barcodes from a combinatorial, geometric, probabilistic and statistical point of view. Computing the persistent homology of a merge tree yields a barcode B. Reconstructing a tree from B invol ...

EPFL2022

Water Orientation at the Anatase TiO2 Nanoparticle Interface: A Probe of Surface pKa Values

Arianna Marchioro, Marie Bischoff

The acid-base properties of surfaces significantly influence catalytic and (photo)electrochemical processes. Estimation of acid dissociation constants (pKa values) for colloids is commonly performed through electroanalytical techniques or spectroscopic met ...

AMER CHEMICAL SOC2022

Efficient Preparation of Cyclic Quantum States

Giovanni De Micheli, Fereshte Mozafari Ghoraba

Universal quantum algorithms that prepare arbitrary n-qubit quantum states require O(2n) gate complexity. The complexity can be reduced by considering specific families of quantum states depending on the task at hand. In particular, multipartite quantum st ...

IEEE2022

Mechanistic Insight into Supramolecular Polymerization in Water Tunable by Molecular Geometry

Lukas Pfeifer

Supramolecular self-assembly in water based on non-covalent bonding is attracting major attention due to the potential of hydrogels and aqueous polymers in biomedical applications. Although supramolecular polymerization in organic solvents is well establis ...

CHINESE CHEMICAL SOC2022

Serial Lightweight Implementation Techniques for Block Ciphers

Muhammed Fatih Balli

Most of the cryptographic protocols that we use frequently on the internet are designed in a fashion that they are not necessarily suitable to run in constrained environments. Applications that run on limited-battery, with low computational power, or area ...

EPFL2021

Complementary Asymptotically Sharp Estimates for Eigenvalue Means of Laplacians

Joachim Stubbe, Luigi Provenzano

We present asymptotically sharp inequalities, containing a 2nd term, for the Dirichlet and Neumann eigenvalues of the Laplacian on a domain, which are complementary to the familiar Berezin-Li-Yau and Kroger inequalities in the limit as the eigenvalues tend ...

OXFORD UNIV PRESS2021

A Large, Finite Permutation of Specific, Discrete Variants: Dan Graham's Children's Pavilion at Chambres d'Amis (1986)

Christophe van Gerrewey

In 1986, Dan Graham participated in Chambres d'Amis in Ghent, Belgium, curated by Jan Hoet as an art exhibition outside of the museum, in individual houses. With the help of a local architect, Graham constructed a glass and steel pavilion in a private gard ...

ROUTLEDGE JOURNALS, TAYLOR & FRANCIS LTD2021

Swap and Rotate: Lightweight Linear Layers for SPN-based Blockciphers

Serge Vaudenay, Francesco Regazzoni, Muhammed Fatih Balli, Subhadeep Banik

In CHES 2017, Jean et al. presented a paper on "Bit-Sliding" in which the authors proposed lightweight constructions for SPN based block ciphers like AES, PRESENT and SKINNY. The main idea behind these constructions was to reduce the length of the datapath ...

2020

Thermodynamics and kinetics of protonated merocyanine photoacids in water

Kay Severin, Rosario Scopelliti, Euro Solari, Cristian Pezzato, Farzaneh Fadaei Tirani, Stefano Zamuner, Cesare Berton, Daniel Maria Busiello

Metastable-state photoacids (mPAHs) are chemical species whose photo-activated state is long-lived enough to allow for proton diffusion. Liao's photoacid (1) represents the archetype of mPAHs, and is being widely used on account of its unique capability to ...

2020

Trace Iridium Engineering on Nickel Hydroxide Nanosheets as High-active Catalyst for Overall Water Splitting

Pengzuo Chen, Yun Tong

Designing cost-effective electrocatalysts for electrochemical water splitting to generate the hydrogen energy as a future energy source is pivotal. An excellent catalyst should show high catalytic activity for both hydrogen evolution reaction (HER) and oxy ...

Wiley-VCH Verlag2020

Unique decomposition of homogeneous languages and application to isothetic regions

Nicolas René Jean Ninin

A language is said to be homogeneous when all its words have the same length. Homogeneous languages thus form a monoid under concatenation. It becomes freely commutative under the simultaneous actions of every permutation group G(n) on the collection of ho ...

2019

CHD3 Dissociation on the Kinked Pt(210) Surface: A Comparison of Experiment and Theory

Rainer Beck, Helen Jane Chadwick, Ana Gutiérrez González

To be able to simulate activated heterogeneously catalyzed reactions on the edge and corner sites of nanoparticles, a method for calculating accurate activation barriers for the reactions is required. We have recently demonstrated that a semiempirical spec ...

2019

Permutation-based Decoding of Reed-Muller Codes in Binary Erasure Channel

Rüdiger Urbanke, Kirill Ivanov

In this paper, we consider the problem of decoding Reed-Muller (RM) codes in binary erasure channel. We propose a novel algorithm, which exploits several techniques, such as list recursive (successive cancellation) decoding based on Plotkin decomposition, ...

IEEE2019

Interplay of H-Bonds with Aromatics in Isolated Complexes Identifies Isomeric Carbohydrates

Oleg Boyarkine, Vladimir Kopysov, Aleksandr Pereverzev, Ruslan Yamaletdinov

The tremendous isomeric diversity of carbohydrates enables a wide range of their biological functions but makes the identification and study of these molecules difficult. We investigated the ability of intermolecular interactions to communicate structural ...

Wiley-VCH Verlag GmbH2019