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Theoretical chemistry

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Theoretical chemistry

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Realistic quantitative descriptions of electron transfer reactions: Diabatic free-energy surfaces from first-principles molecular dynamics

A theoretical study on the formation of EX4+ and E2X5+ (E = P, As; X = Br, I) from Ag+ and EX3/X2

Static and dynamical properties of heavy water at ambient conditions from first-principles molecular dynamics

Finite electric field in density functional calculations with periodic boundary conditions

First-principles molecular-dynamics study of metal-supported nanosystems

Ab initio molecular dynamics of metal surfaces

The charge density of urea from synchrotron diffraction data

Reactivity and fluxionality of late transition metal cluster compounds

Theoretical Studies of the Reductive C-S Bond Cleavage in Complexes of the Form [M(9S3)2]2+ (M = Re, Tc, and Ru; 9S3 = 1,4,7-Trithiacyclononane)

[CpRu((R)-Binop-F)(H2O)][SbF6], a New Fluxional Chiral Lewis Acid Catalyst: Synthesis, Dynamic NMR, Asymmetric Catalysis, and Theoretical Studies