Nuclear quantum effects and hydrogen bond fluctuations in water von Ceriotti, Michele, Cuny, Jérôme, Parrinello, Michele, Manolopoulos, David E.

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How to remove the spurious resonances from ring polymer molecular dynamics von Rossi, Mariana, Ceriotti, Michele, Manolopoulos, David E

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i-PI: A Python interface for ab initio path integral molecular dynamics simulations von Ceriotti, Michele, More, Joshua, Manolopoulos, David E.

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Ring-polymer molecular dynamics: quantum effects in chemical dynamics from classical trajectories in an extended phase space von Habershon, Scott, Manolopoulos, David E, Markland, Thomas E, Miller, 3rd, Thomas F

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Efficient stochastic thermostatting of path integral molecular dynamics von Ceriotti, Michele, Parrinello, Michele, Markland, Thomas E., Manolopoulos, David E.

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Competing quantum effects in the dynamics of a flexible water model von Habershon, Scott, Markland, Thomas E., Manolopoulos, David E.

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An analysis of isomorphic RPMD in the golden rule limit von Lawrence, Joseph E., Manolopoulos, David E.

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Quantum statistics and classical mechanics: real time correlation functions from ring polymer molecular dynamics von Craig, Ian R, Manolopoulos, David E

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Zero point energy leakage in condensed phase dynamics: An assessment of quantum simulation methods for liquid water von Habershon, Scott, Manolopoulos, David E.

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The quantum needle of the avian magnetic compass von Hiscock, Hamish G., Worster, Susannah, Kattnig, Daniel R., Steers, Charlotte, Jin, Ye, Manolopoulos, David E., Mouritsen, Henrik, Hore, P. J.

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Bimolecular reaction rates from ring polymer molecular dynamics: application to H + CH4 → H2 + CH3 von Suleimanov, Yury V, Collepardo-Guevara, Rosana, Manolopoulos, David E

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Chemical reaction rates from ring polymer molecular dynamics von Craig, Ian R, Manolopoulos, David E

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A refined ring polymer molecular dynamics theory of chemical reaction rates von Craig, Ian R, Manolopoulos, David E

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An efficient ring polymer contraction scheme for imaginary time path integral simulations von Markland, Thomas E., Manolopoulos, David E.

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Nuclear Quantum Effects in Water Reorientation and Hydrogen-Bond Dynamics von Wilkins, David M, Manolopoulos, David E, Pipolo, Silvio, Laage, Damien, Hynes, James T

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Comparison of path integral molecular dynamics methods for the infrared absorption spectrum of liquid water von Habershon, Scott, Fanourgakis, George S., Manolopoulos, David E.

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Quantum diffusion in liquid water from ring polymer molecular dynamics von Miller, Thomas F., Manolopoulos, David E.

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Derivation and reflection properties of a transmission-free absorbing potential von Manolopoulos, David E.

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On the low magnetic field effect in radical pair reactions von Lewis, Alan M., Fay, Thomas P., Manolopoulos, David E., Kerpal, Christian, Richert, Sabine, Timmel, Christiane R.

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Bimolecular reaction rates from ring polymer molecular dynamics von Collepardo-Guevara, Rosana, Suleimanov, Yury V., Manolopoulos, David E.

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