820 citations · 12k across the 115 of their papers we have counts for
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Direct path integral estimators for isotope fractionation ratios
Bingqing Cheng, Michele Ceriotti
Fractionation of isotopes among distinct molecules or phases is a quantum effect which is often exploited to obtain insights on reaction mechanisms, biochemical, geochemical and at…
Recognizing molecular patterns by machine learning: an agnostic structural definition of the hydrogen bond
Piero Gasparotto, Michele Ceriotti
The concept of chemical bonding can ultimately be seen as a rationalization of the recurring structural patterns observed in molecules and solids. Chemical intuition is nothing but…
On the Consistency of Approximate Quantum Dynamics Simulation Methods for Vibrational Spectra in the Condensed Phase
Mariana Rossi, Hanchao Liu, Francesco Paesani +2
Including quantum mechanical effects on the dynamics of nuclei in the condensed phase is challenging, because the complexity of exact methods grows exponentially with the number of…
Efficient first-principles calculation of the quantum kinetic energy and momentum distribution of nuclei
Michele Ceriotti, David E. Manolopoulos
Light nuclei at room temperature and below exhibit a kinetic energy which significantly deviates from the predictions of classical statistical mechanics. This quantum kinetic energ…
Quantum fluctuations and isotope effects in ab initio descriptions of water
Lu Wang, Michele Ceriotti, Thomas E. Markland
Nuclear quantum effects, such as zero-point energy and tunneling, cause significant changes to the structure and dynamics of hydrogen bonded systems such as liquid water. However,…
How to remove the spurious resonances from ring polymer molecular dynamics
Mariana Rossi, Michele Ceriotti, David E. Manolopoulos
Two of the most successful methods that are presently available for simulating the quantum dynamics of condensed phase systems are centroid molecular dynamics (CMD) and ring polyme…