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How Space-Filling Is a Pyridine Lone Pair?

Related publications (32)

Orientation, rotation and solvation of ions in helium nanodroplets

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 ...

EPFL2019

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

Ana Gutiérrez González

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 ...

EPFL2019

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

Andras Kis, Dumitru Dumcenco

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 ...

IEEE2019

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

Jan Daniel Geweke

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 ...

EPFL2019

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

Arthur César Pinon, David Lyndon Emsley, Albert Hofstetter, Federico Maria Paruzzo, Martins Balodis

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 ...

2019

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

Michele Ceriotti, Mariana Rossi Carvalho, Andrea Grisafi

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 ...

2019

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

Marc Anthony Caporini, David Lyndon Emsley

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 ...

2019

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

Rainer Beck, Fleming Crim, Ana Gutiérrez González

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 ...

2018

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

Jiri Vanicek, Aurélien Kevin Fabrice Patoz, Tomislav Begusic

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 ...

2018

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

Dirk Grundler, Vinayak Shantaram Bhat

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 ...

2018

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

Arthur César Pinon, David Lyndon Emsley, Aaron James Rossini, Jasmine Viger-Gravel

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 ...

2018

Infrared Spectroscopy as a Probe of Electronic Energy Transfer

Thomas Rizzo, Aleksandra Zabuga, Antonio Prlj, Valeriu Scutelnic

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 ...

2018