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

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

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Non-adiabatic Dynamics Using Time-Dependent Density Functional Theory: assessing the Coupling Strengths

Development of a non-adiabatic ab initio molecular dynamics method and its application to photodynamical processes

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

Molecular dynamics in electronically excited states using time-dependent density functional theory

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Ab initio molecular dynamics simulation of redox reactions of transition metal ions in aqueous solution and proteins

Performance of optimized atom-centered potentials for weakly bonded systems using density functional theory

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