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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

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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

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Efficient evaluation of accuracy of molecular quantum dynamics using dephasing representation

A combined QM/MM and Classical Molecular Dynamics Study of [Ru(bpy)3]2+ in Water

Developing Improved Charge Sets for the Modeling of the KcsA K+ Channel Using QM/MM Electrostatic Potentials

Density functional theory study of Ir atom deposited on gamma-Al2O3 (001) surface

Multicenter density functionals: revised expression of the standard approximations of exchange-correlation functional

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

In silico DNA-binding and rational design of ruthenium-arene anticancer drugs

Investigating biological systems using first principles Car-Parrinello molecular dynamics simulations

Car-Parrinello molecular dynamics in the DFT+U formalism: Structure and energetics of solvated ferrous and ferric ions

Polarization effects and charge transfer in the KcsA potassium channel