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Chair of Atomic Scale Simulation

Laboratory

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Crystalline and correlated phases in two-dimensional transition metal dichalcogenides

Diego José Pasquier

This thesis is dedicated to the study of various aspects of the electronic structure of two-dimensional transition metal dichalcogenides (TMDs) of chemical composition MX

_2

(where M is a transition metal atom and X= S, Se, Te), using a combination of \te ...

EPFL2019

Chair of Atomic Scale Simulation

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Crystalline and correlated phases in two-dimensional transition metal dichalcogenides

Picture of the wet electron: a localized transient state in liquid water

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

Enhanced Electron-Phonon Interaction in Multivalley Materials

Absolute band alignment at semiconductor-water interfaces using explicit and implicit descriptions for liquid water

Photocarrier-induced band-gap renormalization and ultrafast charge dynamics in black phosphorus

Energetics and cathode voltages of LiMPO4 olivines (M = Fe, Mn) from extended Hubbard functionals

First-principles calculations of iodine-related point defects in CsPbI3

UV and IR Spectroscopy of Transition Metal–Crown Ether Complexes in the Gas Phase: Mn2+(benzo-15-crown-5)(H2O)0–2

Self-consistent site-dependent DFT plus U study of stoichiometric and defective SrMnO3

Energetics and cathode voltages of LiMPO4 olivines (M = Fe, Mn) from extended Hubbard functionals

Crystalline and correlated phases in two-dimensional transition metal dichalcogenides

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

Absolute band alignment at semiconductor-water interfaces using explicit and implicit descriptions for liquid water

Enhanced Electron-Phonon Interaction in Multivalley Materials

First-principles calculations of iodine-related point defects in CsPbI3

UV and IR Spectroscopy of Transition Metal–Crown Ether Complexes in the Gas Phase: Mn2+(benzo-15-crown-5)(H2O)0–2

Photocarrier-induced band-gap renormalization and ultrafast charge dynamics in black phosphorus

Self-consistent site-dependent DFT plus U study of stoichiometric and defective SrMnO3

Picture of the wet electron: a localized transient state in liquid water