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Ab initio-driven trajectory-based nuclear quantum dynamics in phase space

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Ab initio-driven trajectory-based nuclear quantum dynamics in phase space

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Development of Site-Specific Mg2+-RNA Force Field Parameters: A Dream or Reality? Guidelines from Combined Molecular Dynamics and Quantum Mechanics Simulations

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

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

Reproducibility in density functional theory calculations of solids

Cl-35 dynamic nuclear polarization solid-state NMR of active pharmaceutical ingredients

The Molecular Basis for Dual Fatty Acid Amide Hydrolase (FAAH)/Cyclooxygenase (COX) Inhibition

Minimizing Density Functional Failures for Non-covalent Interactions beyond van der Waals Complexes

DFT-Derived Reactive Potentials for the Simulation of Activated Processes: the Case of CdTe and CdTe:S

Solvation and stabilization of palladium nanoparticles in phosphonium-based ionic liquids: a combined infrared spectroscopic and density functional theory study

A Classical and Quantum Trajectory Description of Nonadiabatic Dynamics within Time-Dependent Density Functional Theory