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What Singles Out the G[8-5]C Intrastrand DNA Cross-Link? Mechanistic and Structural Insights from Quantum Mechanics/Molecular Mechanics Simulations

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What Singles Out the G[8-5]C Intrastrand DNA Cross-Link? Mechanistic and Structural Insights from Quantum Mechanics/Molecular Mechanics Simulations

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Characterization of the Photochemical Properties of 5-Benzyluracil via Time-Dependent Density Functional Theory

Development of Accurate and Efficient Electronic Structure Approaches for the Description of Organic Systems

Investigations of the non-adiabatic photophysics of Cu(I)-phenanthroline complexes

Accurate molecular dynamics and nuclear quantum effects at low cost by multiple steps in real and imaginary time: Using density functional theory to accelerate wavefunction methods

Solvation of Palladium Clusters in an Ionic Liquid: A QM/MM Molecular Dynamics Study

Fighting Cancer with Transition Metal Complexes: From Naked DNA to Protein and Chromatin Targeting Strategies

A Theoretical Rationalisation of the Emission Properties of Prototypical Cu(I)-Phenanthroline Complexes

Nonadiabatic Molecular Dynamics Simulations: Synergies between Theory and Experiments

QMMMW: A wrapper for QM/MM simulations with QUANTUM ESPRESSO and LAMMPS

Controlling the Long-Range Corrections in Atomistic Monte Carlo Simulations of Two-Phase Systems