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 ...
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 ...
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 ...
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 ...
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 ...
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 ...
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 ...
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 ...
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 ...
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 ...
