How Space-Filling Is a Pyridine Lone Pair?

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Coupling matter excitations to electromagnetic modes inside nano-scale optical resonators leads to the formation of hybrid light-matter states, so-called polaritons, allowing the controlled manipulation of material properties. Here, we investigate the phot ...

The average energy curvature as a function of the particle number is a molecule-specific quantity, which measures the deviation of a given functional from the exact conditions of density functional theory. Related to the lack of derivative discontinuity in ...

Herein we present a detailed study of the hydrogen adsorption properties of Cu‐BTTri, a robust crystalline metal–organic framework containing open metal‐coordination sites. Diffraction techniques, carried out on the activated framework, reveal a structure ...

We combine conformer-selective, cryogenic infrared spectroscopy, quantum mechanical computations, and 18O substitution at the reducing end to determine the structural preferences of protonated glucosamine in the gas phase. Cryogenic infrared-infrared (IR-I ...

Helium nanodroplets are liquid, finite size, nanoscale helium clusters that have been employed since the 1990s as a matrix for high-resolution spectroscopy of molecules. Spectroscopic studies of ionic species inside helium droplets were not however realise ...

I present a molecular beam study of methane dissociation on differ-ent surface sites of several platinum single crystal surfaces (Pt(111), Pt(211), Pt(210), Pt(110)-(2x1)). The experiments were performed in a molecular beam/surface-science apparatus that c ...

We exploit two-dimensional electron spectroscopy to coherently excite the A and B excitons in monolayer MoS2. Combined with simulations, our data distinguish ultrafast bright excitons decoherence and sub-ps scattering decays to dark excitons. (c) 2019 The ...

In this thesis, I present an experimental molecular beam surface scattering study of dynamical processes involved when HCl molecules are scattered from Au(111) and Ag(111) surfaces. I investigated vibrational excitation, translational inelasticity and diss ...

To evaluate vibronic spectra beyond the Condon approximation, we extend the on-the-fly ab initio thawed Gaussian approximation by considering the Herzberg–Teller contribution due to the dependence of the electronic transition dipole moment on nuclear coord ...

NMR-based crystallography approaches involving the combination of crystal structure prediction methods, ab initio calculated chemical shifts and solid-state NMR experiments are powerful methods for crystal structure determination of microcrystalline powder ...

We report angle-dependent spin-wave spectroscopy on aperiodic quasicrystalline magnetic lattices, i.e., Ammann, Penrose P2 and P3 lattices made of large arrays of interconnected Ni80Fe20 nanobars. Spin-wave spectra obtained in the nearly saturated state co ...

Vibrational properties of molecular crystals are constantly used as structural fingerprints, in order to identify both the chemical nature and the structural arrangement of molecules. The simulation of these properties is typically very costly, especially ...

Here, we show how dynamic nuclear polarization (DNP) NMR spectroscopy experiments permit the atomic level structural characterization of loaded and empty lipid nanoparticles (LNPs). The LNPs used here were synthesized by the microfluidic mixing technique a ...

We report dynamic nuclear polarization (DNP)-enhanced magic-angle spinning (MAS) NMR spectroscopy in viral capsids from HIV-1 and bacteriophage AP205. Viruses regulate their life cycles and infectivity through modulation of their structures and dynamics. W ...

The dissociative chemisorption of singly deuterated methane (CH3D) has been studied on the steps and terraces of a Pt(211) surface by quantum state resolved molecular beam methods. At incident translational energy (Et) below 50 kJ/mol, CH3D dissociates onl ...

We have combined electronic and vibrational spec- troscopy in a cryogenic ion trap to produce highly resolved, conformer-selective spectra for the ground and excited states of a peptide containing two chromophores. These spectra permit us to determine the ...

How Space-Filling Is a Pyridine Lone Pair?

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Energy relaxation pathways between light-matter states revealed by coherent two-dimensional spectroscopy

Machine learning models of the energy curvature vs particle number for optimal tuning of long-range corrected functionals

An In-Situ Neutron Diffraction and DFT Study of Hydrogen Adsorption in a Sodalite-Type Metal-Organic Framework, Cu-BTTri

Cryogenic Ion Spectroscopy for Identification of Monosaccharide Anomers

Orientation, rotation and solvation of ions in helium nanodroplets

Bond-selective and surface-site-specific dissociation of methane on platinum

Excitonic Effects in Single Layer MoS2 Probed by Broadband Two-dimensional Electronic Spectroscopy

Scattering HCl Molecules from Au(111) and Ag(111) Surfaces

On-the-Fly Ab Initio Semiclassical Evaluation of Absorption Spectra of Polyatomic Molecules beyond the Condon Approximation

Rapid Structure Determination of Molecular Solids Using Chemical Shifts Directed by Unambiguous Prior Constraints

Angle-dependent magnetization dynamics with mirror-symmetric excitations in artificial quasicrystalline nanomagnet lattices

Using Gaussian process regression to simulate the vibrational Raman spectra of molecular crystals

Structure of Lipid Nanoparticles Containing siRNA or mRNA by Dynamic Nuclear Polarization-Enhanced NMR Spectroscopy

Dynamic Nuclear Polarization Magic-Angle Spinning Nuclear Magnetic Resonance Combined with Molecular Dynamics Simulations Permits Detection of Order and Disorder in Viral Assemblies

Bond selective dissociation of methane (CH3D) on the steps and terraces of Pt(211)

Infrared Spectroscopy as a Probe of Electronic Energy Transfer