News of the theoretical chemistry group

News of the theoretical chemistry group


Les mécanismes de réactions clés des origines de la vie révélés par des simulations moléculaires guidées par l’intelligence artificielle
Tuning Acid–Base Chemistry at an Electrified Gold/Water Interface
Comment les organismes vivants se sont adaptés aux variations de températures au cours de l’évolution
M2 Internship available 1st Semester 2021
Structure and chemistry of graphene oxide in liquid water from first principles
Spontaneous liquid water dissociation on hybridised boron nitride and graphene atomic layers from ab initio molecular dynamics simulations
Protein Preferential Solvation in Water:Glycerol Mixtures
Attosecond pulse shaping using a seeded free-electron laser
On-Surface Synthesis of Nonmetal Porphyrins
Atomic-scale spin sensing with a single molecule at the apex of a scanning tunneling microscope
Intact carbonic acid is a viable protonating agent for biological bases
Versatile Electrification of Two-dimensional Nanomaterials in Water
A molecular density functional theory approach to electron transfer reactions
Spin in a Closed-Shell Organic Molecule on a Metal Substrate Generated by a Sigmatropic Reaction
Chiral Crystal Packing Induces Enhancement of Vibrational Circular Dichroism