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Chaire de simulation à l'échelle atomique

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Chaire de simulation à l'échelle atomique

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Small Electron Polarons in CsPbBr3: Competition between Electron Localization and Delocalization

Predicting molecular dipole moments by combining atomic partial charges and atomic dipoles

Predicting molecular dipole moments by combining atomic partial charges and atomic dipoles

Electronic structure of pristine and Ni-substituted LaFeO3 from near edge x-ray absorption fine structure experiments and first-principles simulations

Band alignment at the CaF2/Si(111) interface through advanced electronic structure calculations

Evaluation of Photocatalysts for Water Splitting through Combined Analysis of Surface Coverage and Energy-Level Alignment

Balancing Density Functional Theory Interaction Energies in Charged Dimers Precursors to Organic Semiconductors

Dynamics of excited interlayer states in hexagonal boron nitride monolayers

Controlling Single Molecule Conductance by a Locally Induced Chemical Reaction on Individual Thiophene Units

Magnetic exchange interactions in monolayer CrI3 from many-body wavefunction calculations

Controlling Single Molecule Conductance by a Locally Induced Chemical Reaction on Individual Thiophene Units

Band alignment at the CaF2/Si(111) interface through advanced electronic structure calculations

Dynamics of excited interlayer states in hexagonal boron nitride monolayers

Magnetic exchange interactions in monolayer CrI3 from many-body wavefunction calculations

Balancing Density Functional Theory Interaction Energies in Charged Dimers Precursors to Organic Semiconductors

Small Electron Polarons in CsPbBr3: Competition between Electron Localization and Delocalization

Predicting molecular dipole moments by combining atomic partial charges and atomic dipoles

Predicting molecular dipole moments by combining atomic partial charges and atomic dipoles

Electronic structure of pristine and Ni-substituted LaFeO3 from near edge x-ray absorption fine structure experiments and first-principles simulations

Evaluation of Photocatalysts for Water Splitting through Combined Analysis of Surface Coverage and Energy-Level Alignment