Concept

Theoretical chemistry

Related publications (143)

Dissociation threshold of H218O: Validating ab initio calculations by state-selective triple-resonance spectroscopy

We employ state-selective triple-resonance vibrational overtone spectroscopy for a direct measurement of the lowest dissociation energy, Do, in the (H2O)-O-18 molecule. The measured value of 41 154.22 +/- 0.25 cm(-1) is in an excellent agreement with that, ...

Elsevier2015

Observation of orbiting resonances in He(3S1) + NH3 Penning ionization

Andreas Osterwalder, Justinas Jankunas

Resonances are among the clearest quantum mechanical signatures of scattering processes. Previously, shape resonances and Feshbach resonances have been observed in inelastic and reactive collisions involving atoms or diatomic molecules. Structure in the in ...

American Institute of Physics2015

Nonadiabatic Molecular Dynamics Simulations: Synergies between Theory and Experiments

Ivano Tavernelli

CONSPECTUS: Recent developments in nonadiabatic dynamics enabled ab inito simulations of complex ultrafast processes in the condensed phase. These advances have opened new avenues in the study of many photophysical and photochemical reactions triggered by ...

Amer Chemical Soc2015

Superconductivity in semimetallic Bi3O2S3

Henrik Moodysson Rønnow, Lin Yang, Peter Babkevich, David Parker

Here we report a further investigation on the thermodynamic and transport properties, and an assessment of theoretical calculations, for the BiS2- layered Bi3O2S3 superconductor. The polycrystalline sample is synthesized with a superconducting transition t ...

American Physical Society2015

Understanding Small-Molecule Interactions in Metal-Organic Frameworks: Coupling Experiment with Theory

Berend Smit, Wendy Lee Queen

Metal-organic frameworks (MOFs) have gained much attention as next-generation porous media for various applications, especially gas separation/storage, and catalysis. New MOFs are regularly reported; however, to develop better materials in a timely manner ...

Wiley-Blackwell2015

Interplay between spin-orbit coupling and crystal-field effect in topological insulators

Oleg Yazyev, Hyungjun Lee

Band inversion, one of the key signatures of time-reversal invariant topological insulators (TIs), arises mostly due to the spin-orbit (SO) coupling. Here, based on ab initio density-functional calculations, we report a theoretical investigation of the SO- ...

Iop Publishing Ltd2015

Design of Self-Healing Supramolecular Rubbers with a Tunable Number of Chemical Cross-Links

Véronique Michaud, Federica Sordo

Supramolecular rubbers incorporating a large number of physical cross-links through cooperative hydrogen bonds display high self-healing properties but limited solvent and creep resistance due to the lack of chemical cross-links. Increasing both chemical c ...

Amer Chemical Soc2015

Three-dimensional momentum-resolved electronic structure of 1T-TiSe2: A combined soft-x-ray photoemission and density functional theory study

Thorsten Schmitt, Helmuth Berger, Elia Razzoli, Philipp Aebi

1T-TiSe2 is a quasi-two-dimensional transition metal dichalcogenide, which exhibits a charge density wave transition at a critical temperature of similar to 200 K as well as low-temperature superconductivity induced by pressure or intercalation. The electr ...

Amer Physical Soc2015

Modeling proton-induced damage on 2-deoxy-D-ribose. Conformational analysis

Pablo Lopez Tarifa

Modeling proton-induced damage in biological systems, in particular in DNA building blocks, is of major concern in studies on cancer proton therapy. This is indeed an extremely complex process and analysis of the mechanism at the molecular level is of cruc ...

Springer2014

Assessment of amide I spectroscopic maps for a gas-phase peptide using IR-UV double-resonance spectroscopy and density functional theory calculations

Thomas Rizzo, Sylvain Roy, Aleksandra Zabuga

The spectroscopy of amide I vibrations has become a powerful tool for exploring protein structure and dynamics. To help with spectral interpretation, it is often useful to perform molecular dynamics (MD) simulations. To connect spectroscopic experiments to ...

American Institute of Physics2014

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