Publication
Approaching the gas-phase structures of [AgS8]+ and [AgS16]+ in the solid state
Related publications (67)
Double-bond delocalization in non-alternant hydrocarbons induces inverted singlet-triplet gaps
Marc Hamilton Folkmann Garner, Jacob Terence Blaskovits
Molecules where the first excited singlet state is lower in energy than the first excited triplet state have the potential to revolutionize OLEDs. This inverted singlet-triplet gap violates Hund's rule and currently there are only a few molecules which are ...
ROYAL SOC CHEMISTRY2023Double-bond delocalization in non-alternant hydrocarbons induces inverted singlet-triplet gaps
Marc Hamilton Folkmann Garner, Jacob Terence Blaskovits
Molecules where the first excited singlet state is lower in energy than the first excited triplet state have the potential to revolutionize OLEDs. This inverted singlet-triplet gap violates Hund's rule and currently there are only a few molecules which are ...
ROYAL SOC CHEMISTRY2023Understanding the role of Hubbard corrections in the rhombohedral phase of BaTiO3
Nicola Marzari, Iurii Timrov, Michele Kotiuga, Lorenzo Bastonero
We present a first-principles study of the low-temperature rhombohedral phase of BaTiO3 using Hubbardcorrected density-functional theory. By employing density-functional perturbation theory, we compute the onsite Hubbard U for Ti(3d) states and the intersi ...
College Pk2023Assembly of High-Spin [Fe-3] Clusters by Ligand-Based Multielectron Reduction
Rosario Scopelliti, Marinella Mazzanti, Ivica Zivkovic, Davide Toniolo
The hexanuclear [Na12Fe6(tris-cyclo-salophen)(2)(THF)(14)], 1-THF, and the trinuclear [Na6Fe3(tris-cyclo-salophen)(py)(9)], 1-py, Fe(II) clusters can be easily assembled in one step from the ligand-based reduction of the [FeII(salophen)(THF)] complex. Thes ...
AMER CHEMICAL SOC2020Revealing Single-Bond Anomeric Selectivity in Carbohydrate-Protein Interactions
Ruslan Yamaletdinov, Aleksandr Pereverzev, Viktoriia Aladinskaia
The noncovalent binding of proteins to glycans is amazingly selective to the isoforms of carbohydrates, including alpha/beta anomers that coexist in solution. We isolate in the gas phase and study at the atomic level the simplest model system: noncovalent ...
AMER CHEMICAL SOC2020Interplay of H-Bonds with Aromatics in Isolated Complexes Identifies Isomeric Carbohydrates
Vladimir Kopysov, Ruslan Yamaletdinov, Aleksandr Pereverzev
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-V C H VERLAG GMBH2019Small Molecule Activation by Multimetallic Uranium Complexes
The development of new processes for the selective and sustainable transformation of abundant small molecules constitutes one of the major research areas in inorganic and organometallic chemistry. These molecules as CO2, CO, N2 and H2 are abundant reservoi ...
EPFL2019DORI Reveals the Influence of Noncovalent Interactions on Covalent Bonding Patterns in Molecular Crystals Under Pressure
Berend Smit, Benjamin André René Meyer, Senja Dominique Barthel, Laurent Alexis Clément Vannay, Amber Kashan Mace
The study of organic molecular crystals under high pressure provides fundamental insight into crystal packing distortions and reveals mechanisms of phase transitions and the crystallization of polymorphs. These solid-state transformations can be monitored ...
AMER CHEMICAL SOC2019Extending the Scope of the Density Overlap Region Indicator
In this thesis, original applications of the Density Overlap Region Indicator (DORI), a density dependent bonding descriptor capable of simultaneously capturing covalent and noncovalent interactions, are discussed. The use of scalar fields, such as DORI, w ...
EPFL2018Synthesis of molecular complexes for small molecule activation
The redox chemistry of f-elements is drawing the attention of inorganic chemists due to their unusual reaction pathways. Notably low-valent f-element complexes have been shown to be able to activate small molecules such as CO2 and N2 in mild conditions. Co ...
EPFL2016