Unit
CECAM - Administration
CenterRelated publications (34)
Alignment of energy levels in amorphous oxides and at semiconductor-water interfaces
We conduct a detailed investigation of defects in two representative amorphous oxides: amorphous Al2O3 (am-Al2O3) and TiO2 (am-TiO2), by combining ab initio molecular dynamics (MD) simulations and hybrid functional calculations. Our results indicate that o ...
EPFL2019Bond-selective and surface-site-specific dissociation of methane on platinum
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 ...
EPFL2019Peptide-Cation Systems: Conformational Search, Benchmark Evaluation, and Force Field Parameter Adjustment Using Regularized Linear Regression
Metal cations often play an important role in shaping the three-dimensional structure of peptides. As an example, the model system AcPheAla5LysH+ is investigated in order to fully understand the forces that stabilize its helical structure. In particular, t ...
EPFL2018A Decapeptide Hydrated by Two Waters: Conformers Determined by Theory and Validated by Cold Ion Spectroscopy
Natalia Nagornova, Robert Benny Gerber
The intrinsic structures of biomolecules in the gas phase may not reflect their native solution geometries. Microsolvation of the molecules bridges the two environments, enabling a tracking of molecular structural changes upon hydration at the atomistic le ...
American Chemical Society2017Molecular insights in aqueous systems
The unique structure and dynamics of the water hydrogen (H)-bond network enable a multitude of structures and chemical reactions in both bulk solutions and at interfaces. The underlying molecular interactions between water and dissolved electrolytes, organ ...
EPFL2017CO2 capture in amine solutions: modelling and simulations with non-empirical methods
Wanda Andreoni, Fabio Pietrucci
Absorption in aqueous amine solutions is the most advanced technology for the capture of CO2, although suffering from drawbacks that do not allow exploitation on large scale. The search for optimum solvents has been pursued with empirical methods and has a ...
Iop Publishing Ltd2016Quantum chemical studies of reactive species in water
In this thesis, quantum chemical methods have been applied to elucidate the thermodynamics and the kinetics of reactions involving reactive species in water. Due to their high reactivity in water, many transient species are difficult to study by experiment ...
EPFL2016Reaction dynamics of in aqueous amines from ab initio molecular dynamics: 2-amino-2-methyl-1,3-propanediol (AMPD) compared to monoethanolamine (MEA)
Wanda Andreoni, Fabio Pietrucci, Changru Ma
We present Car-Parrinello molecular dynamics simulations-combined with metadynamics-of the reactions accompanying the capture of in an aqueous amine solution. The selected amine is 2-amino-2-methyl-1,3-propanediol, which has been investigated experimentall ...
Springer2016First principles computational chemistry predictions of equilibrium and kinetic constants for electrophilic reactions in water
Jeremy Samuel Arey, Peter Rudolf Tentscher, Daniela Trogolo
Aqueous electrophilic reactions are broadly important in environmental chemistry, but the thermodynamic equilibrium constants, rate constants, and mechanisms describing these reactions are often difficult to determine by experiment. Here we report on our e ...
2015DFT-Derived Reactive Potentials for the Simulation of Activated Processes: the Case of CdTe and CdTe:S
Wanda Andreoni, Fabio Pietrucci, Riccardo Ciaglia
We introduce a new ab initio derived reactive potential for the simulation of CdTe within density functional theory (DFT) and apply it to calculate both static and dynamical properties of a number of systems (bulk solid, defective structures, liquid, surfa ...
Amer Chemical Soc2014