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Michele Ceriotti

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Related publications (162)

Anharmonic and Quantum Fluctuations in Molecular Crystals: A First-Principles Study of the Stability of Paracetamol

Michele Ceriotti, Piero Gasparotto, Mariana Rossi Carvalho

Molecular crystals often exist in multiple competing polymorphs, showing significantly different physicochemical properties. Computational crystal structure prediction is key to interpret and guide the search for the most stable or useful form, a real chal ...

2016

Nuclear Quantum Effects in Water and Aqueous Systems: Experiment, Theory, and Current Challenges

Michele Ceriotti, Wei Fang

Nuclear quantum effects influence the structure and dynamics of hydrogen-bonded systems, such as water, which impacts their observed properties with widely varying magnitudes. This review highlights the recent significant developments in the experiment, th ...

American Chemical Society2016

Beyond Static Structures: Putting Forth REMD as a Tool to Solve Problems in Computational Organic Chemistry

Anne-Clémence Corminboeuf, Matthew Wodrich, Riccardo Petraglia, Michele Ceriotti, Adrien Georges Nicolai

Computational studies of organic systems are frequently limited to static pictures that closely align with textbook style presentations of reaction mechanisms and isomerization processes. Of course, in reality chemical systems are dynamic entities where a ...

Wiley-Blackwell2016

Comparing molecules and solids across structural and alchemical space

Michele Ceriotti, Sandip De

Evaluating the (dis)similarity of crystalline, disordered and molecular compounds is a critical step in the development of algorithms to navigate automatically the configuration space of complex materials. For instance, a structural similarity metric is cr ...

Royal Society of Chemistry2016

Nuclear Quantum Effects in Water at the Triple Point: Using Theory as a Link Between Experiments

Michele Ceriotti, Bingqing Cheng

One of the most prominent consequences of the quantum nature of light atomic nuclei is that their kinetic energy does not follow a Maxwell-Boltzmann distribution. Deep inelastic neutron scattering (DINS) experiments can measure this effect. Thus, the nucle ...

Amer Chemical Soc2016

Accelerated path integral methods for atomistic simulations at ultra-low temperatures

Michele Ceriotti, Felix Uhl

Path integral methods provide a rigorous and systematically convergent framework to include the quantum mechanical nature of atomic nuclei in the evaluation of the equilibrium properties of molecules, liquids, or solids at finite temperature. Such nuclear ...

American Institute of Physics2016

Electrolytes induce long-range orientational order and free energy changes in the H-bond network of bulk water

Yixing Chen, Sylvie Roke, Nikolaos Gomopoulos, Carlos Alberto Macias Romero, Michele Ceriotti, Gabriele Tocci, Chung-Wen Liang, David Mark Wilkins, Halil Ibrahim Okur

Electrolytes interact with water in many ways: changing dipole orientation, inducing charge transfer, and distorting the hydrogen-bond network in the bulk and at interfaces. Numerous experiments and computations have detected short-range perturbations that ...

American Association for the Advancement of Science (AAAS)2016

Nuclear Quantum Effects in H+ and OH- Diffusion along Confined Water Wires

Michele Ceriotti, Mariana Rossi Carvalho

The diffusion of protons and hydroxide ions along water wires provides an efficient mechanism for charge transport that is exploited by biological membrane channels and shows promise for technological applications such as fuel cells. However, what is lacki ...

Amer Chemical Soc2016

High order path integrals made easy

Michele Ceriotti, Venkat Kapil

The precise description of quantum nuclear fluctuations in atomistic modelling is possible by employing path integral techniques, which involve a considerable computational overhead due to the need of simulating multiple replicas of the system. Many approa ...

American Institute of Physics2016

Probing Defects and Correlations in the Hydrogen-Bond Network of ab Initio Water

Michele Ceriotti, Piero Gasparotto

The hydrogen-bond network of water is characterized by the presence of coordination defects relative to the ideal tetrahedral network of ice, whose fluctuations determine the static and time-dependent properties of the liquid. Because of topological constr ...

Amer Chemical Soc2016

Thermally-nucleated self-assembly of water and alcohol into stable structures at hydrophobic interfaces

Francesco Stellacci, Kislon Voitchovsky, Michele Ceriotti, Daniele Giofré

At the interface with solids, the mobility of liquid molecules tends to be reduced compared with bulk, often resulting in increased local order due to interactions with the surface of the solid. At room temperature, liquids such as water and methanol can f ...

Nature Publishing Group2016

Second-Harmonic Scattering as a Probe of Structural Correlations in Liquids

Sylvie Roke, Michele Ceriotti, Gabriele Tocci, Chung-Wen Liang, David Mark Wilkins

econd-harmonic scattering experiments of water and other bulk molecular liquids have long been assumed to be insensitive to interactions between the molecules. The measured intensity is generally thought to arise from incoherent scattering due to individua ...

Amer Chemical Soc2016

Vitrification: Machines learn to recognize glasses

Michele Ceriotti

Nature Publishing Group2016

Probing the Unfolded Configurations of a β-Hairpin Using Sketch-Map

Michele Parrinello, Michele Ceriotti, Gareth Aneurin Tribello

This work examines the conformational ensemble involved in beta-hairpin folding by means of advanced molecular dynamics simulations and dimensionality reduction. A fully atomistic description of the protein and the surrounding solvent molecules is used, an ...

2015

Solid-liquid interfacial free energy out of equilibrium

Michele Ceriotti, Bingqing Cheng, Gareth Aneurin Tribello

The properties of the interface between solid and melt are key to solidification and melting, as the interfacial free energy introduces a kinetic barrier to phase transitions. This makes solidification happen below the melting temperature, in out-of-equili ...

2015

Direct path integral estimators for isotope fractionation ratios

Michele Ceriotti, Bingqing Cheng

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 atmospheric phenomena. Accurate evaluation of isotope ratios in atomistic sim ...

American Institute of Physics2014

Quantum fluctuations and isotope effects in ab initio descriptions of water

Michele Ceriotti, Lu Wang

Isotope substitution is extensively used to investigate the microscopic behavior of hydrogen bonded systems such as liquid water. The changes in structure and stability of these systems upon isotope substitution arise entirely from the quantum mechanical n ...

Amer Inst Physics2014

Evaluating functions of positive-definite matrices using colored-noise thermostats

Michele Parrinello, Michele Ceriotti

Many applications in computational science require computing the elements of a function of a large matrix. A commonly used approach is based on the the evaluation of the eigenvalue decomposition, a task that, in general, involves a computing time that scal ...

Amer Physical Soc2014

How to remove the spurious resonances from ring polymer molecular dynamics

Michele Ceriotti, Mariana Rossi Carvalho

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 polymer molecular dynamics (RPMD). Despite their conceptual differences, practical ...

Amer Inst Physics2014

The Role of Quantum Effects on Structural and Electronic Fluctuations in Neat and Charged Water

Michele Parrinello, Michele Ceriotti, Federico Giberti

In this work, we revisit the role of nuclear quantum effects on the structural and electronic properties of the excess proton in bulk liquid water using advanced molecular dynamics techniques. The hydronium ion is known to be a weak acceptor of a hydrogen ...

Amer Chemical Soc2014

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