Publications related to Extending the Scope of the Density Overlap Region Indicator

Related publications (35)

Engineering Spin Interaction Channels of FePc on Au(111)

We demonstrate the reversible control of interactions between a local molecular spin, hosted within an iron phthalocyanine (FePc) molecule, and the conduction electrons of a supporting Au(111) surface. Using the tip of a scanning tunneling microscope, we d ...

American Chemical Society (ACS)2025

Soft Mechanochemistry of Disulfide-Crosslinked Polymer Networks

Zhao Meng

Mechanochemistry harnesses mechanical force to facilitate chemical reactions. Traditionally, the field of polymer mechanochemistry has used methods to activate chemical bonds, which use forces that are larger than those that are required to break a covalen ...

EPFL2024

Speciation-dependent molecular mechanism of electron transfer from the c-type cytochrome MtrC to U(VI)-ligand complexes

Rizlan Bernier-Latmani, Luciano Andres Abriata, Karin Lederballe Meibom, Margaux Camille Andréa Molinas

Members of the Shewanella genus transfer electrons to metal and actinide electron acceptors such as hexavalent uranium, U(VI), via c-type cytochromes. The intracellular mechanism of electron transfer is well studied but the delivery of electrons to externa ...

2025

Palladium-based supramolecular assemblies: from complex structures to water-soluble anion-receptors

Sylvain Alexandre Marie Sudan

The combination of palladium salts and bipyridyl ligands can lead to the formation of a large variety of coordination complexes, with different shapes and sizes, displaying a very versatile host-guest chemistry. Increasing their structural complexity remai ...

EPFL2024

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

Harnessing modular approaches in the study of crystalline sorbents

Balázs Álmos Novotny

Sorbent are the workhorses of most contemporary separation processes. Crystalline sorbents boast descript structures that facilitate in silico study. Their diversity is matched by their varied applications. At the forefront of their currently researched ap ...

EPFL2025

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

Ksenia Briling

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 ...

EPFL2024

Synthesis of Mono- and Multimetallic Complexes of f-Elements in Low Oxidation States for Small Molecule Activation

Keerthi Shivaraam Rangaraj Ananthakumar

The chemistry of the f-elements, especially uranium, in very low oxidation states has seen significant advances in the last two decades. These low-valent species have often been demonstrated to be crucial in the activation of small molecules such as N2 and ...

EPFL2025

Coordination polymers: from uranium(IV) and thorium(IV) to non-uranyl U(V) and U(VI)

Andrei Andreichenko

This thesis explores the diverse chemistry of thorium and uranium coordination polymers, focusing on actinides in +4 and +5 oxidation states, and their reactivity with various ligands. While uranium predominantly exists as the uranyl cation [UO2]2+ in the ...

EPFL2025

Investigation of mycelium film as the adhesive for poplar veneer bonding: insight into interfacial bonding mechanisms

Wenjing Sun

The emergence of mycelium-bonded biocomposites has been stimulated in the quest for sustainable development. These biocomposites exhibit enhanced mechanical properties through hot pressing, with mycelium playing a crucial role as both the adhesive and rein ...

Taylor & Francis Ltd2024

Electrostatic and Hydrophobic Mediation in DNA/Lipid Interactions: Toward the Design of Tailored DNA/Membrane Interfaces

Siu Ho Wong

The interplay of synthetic DNA nanostructures and lipid membranes is an exciting frontier in bioengineering, with the potential to transform synthetic biology and nanomedicine. However, the fundamental principles underlying their interactions-particularly ...

EPFL2025

Investigating the intra-molecular and inter-molecular effects of post-translational modifications on intrinsically disordered protein regions and structured protein regions

Zhidian Zhang

Post-translational modifications (PTMs) play a pivotal role in regulating protein structure, interaction, and function. Aberrant PTM patterns are associated with diseases. Moreover, individual PTMs have a complex interaction with each other, known as PTM c ...

EPFL2024

2D Metalorganic Ferromagnets

Diego Radillo Ochoa, Céline Hensky, Christian Wäckerlin, Quy Hien Le

Low-dimensional materials exhibiting stable magnetic ordering are interesting from a fundamental point of view as well as for future application in information technologies. Metalorganic magnets, created by linking metal atoms with specific organic molecul ...

WILEY2025

Collective Deformation Modes Promote Fibrous Self-Assembly in Deformable Particles

Hugo Camille Valentin Le Roy

The self-assembly of particles into organized structures is a key feature of living organisms and a major engineering challenge. While it may proceed through the binding of perfectly matched, puzzle-piece-like particles, many other instances involve ill-fi ...

American Physical Society2025

Plasmonically enhanced molecular junctions for investigation of atomic-scale fluctuations in self-assembled monolayers

Sakthi Priya Amirtharaj

Molecular junctions represent a fascinating frontier in the realm of nanotechnology and are one of the smallest optoelectronic devices possible, consisting of individual molecules or a group of molecules that serve as the active element sandwiched between ...

EPFL2024

Resonant Tip-Enhanced Raman Spectroscopy of a Single-Molecule Kondo System

Jiri Dolezal

Tip-enhanced Raman spectroscopy (TERS) under ultrahigh vacuum and cryogenic conditions enables exploration of the relations between the adsorption geometry, electronic state, and vibrational fingerprints of individual molecules. TERS capability of reflecti ...

Amer Chemical Soc2024

The Mn(VII)-H2O2 oxidation process: Abatement of electron-deficient N-containing organic compounds

Urs von Gunten

Chemical oxidants applied in water treatment are electrophiles, which preferentially attack sites with higher electron density. This typically results in less efficient oxidative abatement of organic compounds with electronwithdrawing substituents. In this ...

Elsevier Science Sa2024

Photogeneration of Hydrogen: Insights from a Pt(II)-Complex Incorporated into a Covalent Organic Framework

Federico De Biasi

Pt(II)-based molecular catalysts stand as a prototypical system in hydrogen evolution reactions (HER) owing to their consistently elevated activity levels. Their integration into heterogeneous systems thus provides an ideal platform to develop catalytic ma ...

Wiley-VCH Verlag2024

Palladium‐Based Dyotropic Rearrangement Enables A Triple Functionalization of Gem‐Disubstituted Alkenes: An Unusual Fluorolactonization Reaction

Chenxu Liu, Qiang Feng, Jieping Zhu, Qian Wang

We report in this paper a Pd(II)-catalyzed migratory gem-fluorolactonization of ene-carboxylic acids. Reaction of 4-methylenealkanoic acid derivatives with Selectfluor in the presence of Pd(OAc)2 (1.0 mol %) at room temperature affords fluorolactones in go ...

Wiley-VCH Verlag GmbH2024

Beyond the coupled distortion model: structural analysis of the single domain cupredoxin AcoP, a green mononuclear copper centre with original features

Luciano Andres Abriata

Cupredoxins are widely occurring copper-binding proteins with a typical Greek-key beta barrel fold. They are generally described as electron carriers that rely on a T1 copper centre coordinated by four ligands provided by the folded polypeptide. The discov ...

Royal Soc Chemistry2024