skip to main content
OSTI.GOV title logo U.S. Department of Energy
Office of Scientific and Technical Information

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

Abstract

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, theory, and simulation of nuclear quantum effects in water. Novel experimental techniques, such as deep inelastic neutron scattering, now provide a detailed view of the role of nuclear quantum effects in water’s properties. These have been combined with theoretical developments such as the introduction of the principle of competing quantum effects that allows the subtle interplay of water’s quantum effects and their manifestation in experimental observables to be explained. We discuss how this principle has recently been used to explain the apparent dichotomy in water’s isotope effects, which can range from very large to almost nonexistent depending on the property and conditions. We then review the latest major developments in simulation algorithms and theory that have enabled the efficient inclusion of nuclear quantum effects in molecular simulations, permitting their combination with on-the-fly evaluation of the potential energy surface using electronic structure theory. Finally, we identify current challenges and future opportunities in this area of research.

Authors:
 [1];  [2];  [3];  [4];  [2];  [5];  [6]
  1. Ecole Polytechnique Federale Lausanne (Switzlerland)
  2. Univ. College London, Bloomsbury (United Kingdom)
  3. Univ. of Calgary, AB (Canada)
  4. Univ. of Queensland, Brisbane (Australia)
  5. Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
  6. Stanford Univ., Stanford, CA (United States)
Publication Date:
Research Org.:
Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States); Lawrence Livermore National Laboratory (LLNL), Livermore, CA (United States); Stanford Univ., CA (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES). Chemical Sciences, Geosciences, and Biosciences Division
OSTI Identifier:
1329776
Alternate Identifier(s):
OSTI ID: 1367996; OSTI ID: 1526758
Report Number(s):
LLNL-JRNL-677797
Journal ID: ISSN 0009-2665
Grant/Contract Number:  
AC05-00OR22725; AC52-07NA27344; SC0014437
Resource Type:
Journal Article: Accepted Manuscript
Journal Name:
Chemical Reviews
Additional Journal Information:
Journal Volume: 116; Journal Issue: 13; Journal ID: ISSN 0009-2665
Publisher:
American Chemical Society
Country of Publication:
United States
Language:
English
Subject:
74 ATOMIC AND MOLECULAR PHYSICS; 71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; 75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; 37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; Quantum mechanics, aqueous systems, water

Citation Formats

Ceriotti, Michele, Fang, Wei, Kusalik, Peter G., Mckenzie, Ross H., Michaelides, Angelos, Morales, Miguel A., and Markland, Thomas E. Nuclear Quantum Effects in Water and Aqueous Systems: Experiment, Theory, and Current Challenges. United States: N. p., 2016. Web. doi:10.1021/acs.chemrev.5b00674.
Ceriotti, Michele, Fang, Wei, Kusalik, Peter G., Mckenzie, Ross H., Michaelides, Angelos, Morales, Miguel A., & Markland, Thomas E. Nuclear Quantum Effects in Water and Aqueous Systems: Experiment, Theory, and Current Challenges. United States. https://doi.org/10.1021/acs.chemrev.5b00674
Ceriotti, Michele, Fang, Wei, Kusalik, Peter G., Mckenzie, Ross H., Michaelides, Angelos, Morales, Miguel A., and Markland, Thomas E. 2016. "Nuclear Quantum Effects in Water and Aqueous Systems: Experiment, Theory, and Current Challenges". United States. https://doi.org/10.1021/acs.chemrev.5b00674. https://www.osti.gov/servlets/purl/1329776.
@article{osti_1329776,
title = {Nuclear Quantum Effects in Water and Aqueous Systems: Experiment, Theory, and Current Challenges},
author = {Ceriotti, Michele and Fang, Wei and Kusalik, Peter G. and Mckenzie, Ross H. and Michaelides, Angelos and Morales, Miguel A. and Markland, Thomas E.},
abstractNote = {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, theory, and simulation of nuclear quantum effects in water. Novel experimental techniques, such as deep inelastic neutron scattering, now provide a detailed view of the role of nuclear quantum effects in water’s properties. These have been combined with theoretical developments such as the introduction of the principle of competing quantum effects that allows the subtle interplay of water’s quantum effects and their manifestation in experimental observables to be explained. We discuss how this principle has recently been used to explain the apparent dichotomy in water’s isotope effects, which can range from very large to almost nonexistent depending on the property and conditions. We then review the latest major developments in simulation algorithms and theory that have enabled the efficient inclusion of nuclear quantum effects in molecular simulations, permitting their combination with on-the-fly evaluation of the potential energy surface using electronic structure theory. Finally, we identify current challenges and future opportunities in this area of research.},
doi = {10.1021/acs.chemrev.5b00674},
url = {https://www.osti.gov/biblio/1329776}, journal = {Chemical Reviews},
issn = {0009-2665},
number = 13,
volume = 116,
place = {United States},
year = {Wed Apr 06 00:00:00 EDT 2016},
month = {Wed Apr 06 00:00:00 EDT 2016}
}

Journal Article:
Free Publicly Available Full Text
Publisher's Version of Record

Citation Metrics:
Cited by: 380 works
Citation information provided by
Web of Science

Save / Share:

Works referenced in this record:

Aqueous Basic Solutions: Hydroxide Solvation, Structural Diffusion, and Comparison to the Hydrated Proton
journal, April 2010


The Properties of Water: Insights from Quantum Simulations
journal, April 2009


Effect of quantum nuclear motion on hydrogen bonding
journal, May 2014


Competing quantum effects in the dynamics of a flexible water model
journal, July 2009


Hydrogen Bonding in Water
journal, November 2003


Unraveling quantum mechanical effects in water using isotopic fractionation
journal, May 2012


Quantum nature of the hydrogen bond
journal, April 2011


Efficient methods and practical guidelines for simulating isotope effects
journal, January 2013


Ring-Polymer Molecular Dynamics: Quantum Effects in Chemical Dynamics from Classical Trajectories in an Extended Phase Space
journal, April 2013


Efficient stochastic thermostatting of path integral molecular dynamics
journal, September 2010


A fast path integral method for polarizable force fields
journal, January 2009


A refined ring polymer contraction scheme for systems with electrostatic interactions
journal, October 2008


An efficient ring polymer contraction scheme for imaginary time path integral simulations
journal, July 2008


Efficient First-Principles Calculation of the Quantum Kinetic Energy and Momentum Distribution of Nuclei
journal, September 2012


Accelerating the convergence of path integral dynamics with a generalized Langevin equation
journal, February 2011


Improving the convergence of closed and open path integral molecular dynamics via higher order Trotter factorization schemes
journal, August 2011


Nuclear Quantum Effects in Water
journal, July 2008


Quantum fluctuations and isotope effects in ab initio descriptions of water
journal, September 2014


Nuclear quantum effects and hydrogen bond fluctuations in water
journal, September 2013


Ab initio path-integral molecular dynamics
journal, June 1994


Efficient and general algorithms for path integral Car–Parrinello molecular dynamics
journal, April 1996


Ab initio path integral molecular dynamics: Basic ideas
journal, March 1996


Flexible, ab initio potential, and dipole moment surfaces for water. I. Tests and applications for clusters up to the 22-mer
journal, March 2011


The vibrational proton potential in bulk liquid water and ice
journal, April 2008


Development of a “First-Principles” Water Potential with Flexible Monomers. III. Liquid Phase Properties
journal, July 2014


Temperature dependence of the zero point kinetic energy in ice and water above room temperature
journal, December 2013


Direct Measurement of Competing Quantum Effects on the Kinetic Energy of Heavy Water upon Melting
journal, September 2013


The quantum nature of the OH stretching mode in ice and water probed by neutron scattering experiments
journal, August 2013


Ground state proton dynamics in stable phases of water
journal, December 2011


Quantum effects in water: proton kinetic energy maxima in stable and supercooled liquid
journal, January 2009


Proton Momentum Distribution of Liquid Water from Room Temperature to the Supercritical Phase
journal, May 2008


Excess of Proton Mean Kinetic Energy in Supercooled Water
journal, March 2008


Structure and Single Proton Dynamics of Bulk Supercooled Water
journal, December 2007


Proton quantum coherence observed in water confined in silica nanopores
journal, October 2007


Proton dynamics in supercritical water
journal, December 2001


Anomalous Ground State of the Electrons in Nanoconfined Water
journal, July 2013


Evidence for an anomalous quantum state of protons in nanoconfined water
journal, January 2012


The proton momentum distribution in strongly H-bonded phases of water: A critical test of electrostatic models
journal, October 2011


The proton momentum distribution in water and ice
journal, January 2004


Pharmacological uses and perspectives of heavy water and deuterated compounds
journal, February 1999


Physiological Effects of d2o in Mammals*
journal, November 1960


Physiological effects of deuterium on dogs
journal, August 1961


A direct measurement of the dissociation energy of water
journal, November 2006


Electric dipole moments of low J states of H 2 O and D 2 O
journal, September 1973


IUPAC critical evaluation of the rotational–vibrational spectra of water vapor. Part IV. Energy levels and transition wavenumbers for D216O, D217O, and D218O
journal, July 2014


Experimental and Theoretical Investigations of Energy Transfer and Hydrogen-Bond Breaking in the Water Dimer
journal, September 2012


Imaging H 2 O Photofragments in the Predissociation of the HCl−H 2 O Hydrogen-Bonded Dimer
journal, June 2011


Communication: Determination of the bond dissociation energy ( D 0 ) of the water dimer, (H 2 O) 2 , by velocity map imaging
journal, June 2011


A Fundamental Equation of State for Heavy Water
journal, January 1982


Physical properties of heavy-oxygen water. Absolute viscosity of H218O between 15 and 35°C
journal, January 1972

  • Kudish, A. I.; Wolf, D.; Steckel, F.
  • Journal of the Chemical Society, Faraday Transactions 1: Physical Chemistry in Condensed Phases, Vol. 68, Issue 0
  • https://doi.org/10.1039/f19726802041

Effects of isotopic composition, temperature, pressure, and dissolved gases on the density of liquid water
journal, October 1977


Isotope effects on thermodynamic properties: mixtures of x(D2O or H2O) + (1 − x)CH3CN at 298.15 K
journal, April 1995


Temperature-dependent self-diffusion coefficients of water and six selected molecular liquids for calibration in accurate 1H NMR PFG measurements
journal, January 2000


Temperature Dependence of the Self-Diffusion of Supercooled Heavy Water to 244 K
journal, June 2000


Pressure and temperature dependence of the self diffusion coefficient of water and oxygen-18 water
journal, January 1980

  • Harris, Kenneth R.; Woolf, Lawrence A.
  • Journal of the Chemical Society, Faraday Transactions 1: Physical Chemistry in Condensed Phases, Vol. 76, Issue 0
  • https://doi.org/10.1039/f19807600377

Isotope effect on the translational and rotational motion in liquid water and ammonia
journal, February 2001


Correlated Tunneling in Hydrogen Bonds
journal, September 2011


Phase transitions induced by proton tunneling in hydrogen-bonded crystals. Ground-state theory
journal, January 1984


High pressure phase transitions and hydrogen‐bond symmetry in ice polymorphs
journal, February 1984


Ice under pressure: transition to symmetrical hydrogen bonds
journal, October 1983


Tunnelling and zero-point motion in high-pressure ice
journal, March 1998


Dielectric Anomaly in Ice near 20 K: Evidence of Macroscopic Quantum Phenomena
journal, July 2015


Exceptional Isotopic-Substitution Effect: Breakdown of Collective Proton Tunneling in Hexagonal Ice due to Partial Deuteration
journal, August 2014


Quantum Simulation of Collective Proton Tunneling in Hexagonal Ice Crystals
journal, April 2014


Quantum delocalization of protons in the hydrogen-bond network of an enzyme active site
journal, December 2014


Importance of rain evaporation and continental convection in the tropical water cycle
journal, February 2007


On equilibrium structures of the water molecule
journal, June 2005


The Water Hexamer: Cage, Prism, or Both. Full Dimensional Quantum Simulations Say Both
journal, June 2012


The curious case of the water hexamer: Cage vs. Prism
journal, August 2013


Characterization of a cage form of the water hexamer
journal, June 1996


Free energy calculations for a flexible water model
journal, January 2011


Quantum path integral simulation of isotope effects in the melting temperature of ice Ih
journal, October 2010


The phase diagram of water from quantum simulations
journal, January 2012


Heat capacity of water: A signature of nuclear quantum effects
journal, January 2010


Isobaric−Isothermal Molecular Dynamics Simulations Utilizing Density Functional Theory: An Assessment of the Structure and Density of Water at Near-Ambient Conditions
journal, September 2009


Isotope effects in liquid water probed by x-ray Raman spectroscopy
journal, July 2007


Selective Probing of the OH or OD Stretch Vibration in Liquid Water Using Resonant Inelastic Soft-X-Ray Scattering
journal, November 2013


X-ray absorption spectroscopy and X-ray Raman scattering of water and ice; an experimental view
journal, March 2010


Perspective on the structure of liquid water
journal, November 2011


The inhomogeneous structure of water at ambient conditions
journal, August 2009


High resolution X-ray emission spectroscopy of water and its assignment based on two structural motifs
journal, March 2010


High resolution X-ray emission spectroscopy of liquid water: The observation of two structural motifs
journal, July 2008


Quantum effects in the structure of water measured by gamma ray diffraction
journal, November 1986


Quantum Differences between Heavy and Light Water
journal, August 2008


Isotopic quantum effects in water structure measured with high energy photon diffraction
journal, March 2000


Zeidler et al. Reply:
journal, June 2012


Isotope effects in water as investigated by neutron diffraction and path integral molecular dynamics
journal, June 2012


Self-diffusion coefficients for water and organic solvents at high temperatures along the coexistence curve
journal, December 2008


Effect of high pressure on the Raman spectra of ice VIII and evidence for ice X
journal, March 1986


Symmetric hydrogen bonds in ice X
journal, March 1984


Structure and Bonding of Water on Pt(111)
journal, December 2002


A molecular perspective of water at metal interfaces
journal, July 2012


Water adsorption and the wetting of metal surfaces
journal, September 2009


Quantum Nature of the Proton in Water-Hydroxyl Overlayers on Metal Surfaces
journal, February 2010


Symmetric hydrogen bond in a water-hydroxyl complex on Cu(110)
journal, January 2010


Direct visualization of concerted proton tunnelling in a water nanocluster
journal, February 2015


The Effect of D 2 O on the Thermal Stability of Proteins. Thermodynamic Parameters for the Transfer of Model Compounds from H 2 O to D 2 O 1,2
journal, September 1965


The thermally induced configurational change of ribonuclease in H2O and D2O
journal, December 1959


Deuterium Isotope Effect on the Solvation Dynamics of Methanol:  CH 3 OH, CH 3 OD, CD 3 OH, and CD 3 OD
journal, January 1996


Solvent isotope effect on thermodynamics of hydration
journal, August 1998


On the Solvent Isotope Effect in Hydrophobic Hydration
journal, September 2000


Nuclear quantum effects in water exchange around lithium and fluoride ions
journal, February 2015


Zero-point energy effects in anion solvation shells
journal, January 2014


The isotope substitution effect on the hydrated proton
journal, October 2000


Quantum effects and the excess proton in water
journal, November 1997


The quantum dynamics of an excess proton in water
journal, February 1996


Proton Transfer Studied Using a Combined Ab Initio Reactive Potential Energy Surface with Quantum Path Integral Methodology
journal, August 2010


The nature and transport mechanism of hydrated hydroxide ions in aqueous solution
journal, June 2002


On the recombination of hydronium and hydroxide ions in water
journal, December 2011


Quantum diffusion of hydrogen and muonium atoms in liquid water and hexagonal ice
journal, May 2008


Computer simulation of muonium in water
journal, June 1984


Nonadiabatic relaxation dynamics of water anion cluster and its isotope effects by ring-polymer molecular dynamics simulation
journal, February 2014


Structure, Dynamics, and Reactivity of Hydrated Electrons by Ab Initio Molecular Dynamics
journal, September 2011


Hydrogen Forms in Water by Proton Transfer to a Distorted Electron
journal, December 2009


Low temperature photoelectron spectra of water cluster anions
journal, October 2009


Hydrated Electrons in Water Clusters: Inside or Outside, Cavity or Noncavity?
journal, March 2015


Does the Hydrated Electron Occupy a Cavity?
journal, July 2010


On the Quantum Nature of the Shared Proton in Hydrogen Bonds
journal, February 1997


Nature of proton transport in a water-filled carbon nanotube and in liquid water
journal, January 2013


Proton and deuteron mobility in normal and heavy water solutions of electrolytes
journal, January 1974

  • Roberts, Noel K.; Northey, Helen L.
  • Journal of the Chemical Society, Faraday Transactions 1: Physical Chemistry in Condensed Phases, Vol. 70, Issue 0
  • https://doi.org/10.1039/f19747000253

Diffusion of atomic hydrogen in ice-Ih
journal, July 1993


Diffusion and CIDEP of H and D atoms in solid H2O, D2O and isotopic mixtures
journal, August 1992


Climate and atmospheric history of the past 420,000 years from the Vostok ice core, Antarctica
journal, June 1999


Quantum-instanton evaluation of the kinetic isotope effects
journal, August 2005


Momentum distribution, vibrational dynamics, and the potential of mean force in ice
journal, June 2011


Displaced Path Integral Formulation for the Momentum Distribution of Quantum Particles
journal, September 2010


Tunneling and delocalization effects in hydrogen bonded systems: A study in position and momentum space
journal, May 2009


Proton momentum distribution in water: an open path integral molecular dynamics study
journal, June 2007


An accurate and simple quantum model for liquid water
journal, November 2006


A quantum mechanical study of structure in liquid H 2 O and D 2 O
journal, June 1985


Quantum effects in liquid water and ice: Model dependence
journal, August 2006


Ab initio molecular dynamics with nuclear quantum effects at classical cost: Ring polymer contraction for density functional theory
journal, February 2016


Probing Defects and Correlations in the Hydrogen-Bond Network of ab Initio Water
journal, March 2016


Maximally localized generalized Wannier functions for composite energy bands
journal, November 1997


The phase diagram of high-pressure superionic ice
journal, August 2015


A Surface-Specific Isotope Effect in Mixtures of Light and Heavy Water
journal, January 2013


Path integral evaluation of equilibrium isotope effects
journal, July 2009


Efficient Calculation of Free Energy Differences Associated with Isotopic Substitution Using Path-Integral Molecular Dynamics
journal, March 2014


Quantum Monte Carlo Benchmark of Exchange-Correlation Functionals for Bulk Water
journal, May 2014


Structural and Vibrational Properties of Liquid Water from van der Waals Density Functionals
journal, August 2011


Coupled cluster benchmarks of water monomers and dimers extracted from density-functional theory liquid water: The importance of monomer deformations
journal, September 2009


First-principles energetics of water clusters and ice: A many-body analysis
journal, December 2013


Quantum Nuclear ab Initio Molecular Dynamics Study of Water Wires
journal, December 1998


Water Dimer Diffusion on Pd{111} Assisted by an H-Bond Donor-Acceptor Tunneling Exchange
journal, April 2004


Computer Simulation of Proton Solvation and Transport in Aqueous and Biomolecular Systems
journal, February 2006


Direct Observation of Hydrogen-Bond Exchange within a Single Water Dimer
journal, April 2008


Ab initio statistical mechanics of surface adsorption and desorption. II. Nuclear quantum effects
journal, July 2010


Mechanism of Fast Proton Transport along One-Dimensional Water Chains Confined in Carbon Nanotubes
journal, August 2010


Multistate Empirical Valence Bond Model for Proton Transport in Water
journal, July 1998


Quantum Dynamics of an Excess Proton in Water Using an Extended Empirical Valence-Bond Hamiltonian
journal, May 1998


An extended empirical valence bond model for describing proton transfer in H+(H2O)n clusters and liquid water
journal, February 1998


An empirical valence bond approach for comparing reactions in solutions and in enzymes
journal, September 1980


High-pressure x-ray diffraction and Raman spectroscopy of ice VIII
journal, January 2006


Space-Time Approach to Non-Relativistic Quantum Mechanics
journal, April 1948


Path integrals in the theory of condensed helium
journal, April 1995


Exploiting the isomorphism between quantum theory and classical statistical mechanics of polyatomic fluids
journal, April 1981


Study of an F center in molten KCl
journal, January 1984


Quantum-classical crossover of the transition rate in the damped double well
journal, August 1987


Efficient molecular dynamics and hybrid Monte Carlo algorithms for path integrals
journal, August 1993


Separating Para and Ortho Water
journal, September 2014


On the product of semi-groups of operators
journal, April 1959


Quantum effects in liquid water: Path-integral simulations of a flexible and polarizable ab initio model
journal, October 2001


Calculation of heat capacities of light and heavy water by path-integral molecular dynamics
journal, October 2005


A fundamental theorem on the structure of symplectic integrators
journal, June 2006


Symplectic integrators from composite operator factorizations
journal, March 1997


High‐order correction to the Trotter expansion for use in computer simulation
journal, May 1987


Monte Carlo Calculation of Quantum Systems. II. Higher Order Correction
journal, November 1984


Applications of higher order composite factorization schemes in imaginary time path integral simulations
journal, November 2001


The inefficiency of re-weighted sampling and the curse of system size in high-order path integration
journal, September 2011

  • Ceriotti, Michele; Brain, Guy A. R.; Riordan, Oliver
  • Proceedings of the Royal Society A: Mathematical, Physical and Engineering Sciences, Vol. 468, Issue 2137
  • https://doi.org/10.1098/rspa.2011.0413

Colored-Noise Thermostats à la Carte
journal, March 2010


Langevin Equation with Colored Noise for Constant-Temperature Molecular Dynamics Simulations
journal, January 2009


Nuclear Quantum Effects in Solids Using a Colored-Noise Thermostat
journal, July 2009


Quantum Thermal Bath for Molecular Dynamics Simulation
journal, November 2009


Reversible multiple time scale molecular dynamics
journal, August 1992


i-PI: A Python interface for ab initio path integral molecular dynamics simulations
journal, March 2014


OpenMM 4: A Reusable, Extensible, Hardware Independent Library for High Performance Molecular Simulation
journal, November 2012


OpenMM: A Hardware-Independent Framework for Molecular Simulations
journal, July 2010


On the Quantum Correction For Thermodynamic Equilibrium
journal, June 1932


Quantum Statistics of Almost Classical Assemblies
journal, January 1934


The individual and collective effects of exact exchange and dispersion interactions on the ab initio structure of liquid water
journal, August 2014


Temperature Dependence of Quantum Effects in Liquid Water
journal, April 2005


Full-dimensional (15-dimensional) quantum-dynamical simulation of the protonated water dimer. I. Hamiltonian setup and analysis of the ground vibrational state
journal, November 2007


Full dimensional (15-dimensional) quantum-dynamical simulation of the protonated water dimer. II. Infrared spectrum and vibrational dynamics
journal, November 2007


Instanton calculations of tunneling splittings for water dimer and trimer
journal, September 2011


Vibrational spectroscopy of HOD in liquid D2O. II. Infrared line shapes and vibrational Stokes shift
journal, November 2002


Hydrogen bonding and Raman, IR, and 2D-IR spectroscopy of dilute HOD in liquid D2O
journal, June 2007


Coupled-monomers in molecular assemblies: Theory and application to the water tetramer, pentamer, and ring hexamer
journal, April 2012


Semiclassical theory of electronically nonadiabatic dynamics: Results of a linearized approximation to the initial value representation
journal, November 1998


On the semiclassical description of quantum coherence in thermal rate constants
journal, September 1998


Semiclassical approximations for the calculation of thermal rate constants for chemical reactions in complex molecular systems
journal, June 1998


Zero point energy leakage in condensed phase dynamics: An assessment of quantum simulation methods for liquid water
journal, December 2009


Communication: Relation of centroid molecular dynamics and ring-polymer molecular dynamics to exact quantum dynamics
journal, May 2015


Boltzmann-conserving classical dynamics in quantum time-correlation functions: “Matsubara dynamics”
journal, April 2015


Chemical reaction rates from ring polymer molecular dynamics
journal, February 2005


Quantum statistics and classical mechanics: Real time correlation functions from ring polymer molecular dynamics
journal, August 2004


On the short-time limit of ring polymer molecular dynamics
journal, September 2006


The formulation of quantum statistical mechanics based on the Feynman path centroid density. II. Dynamical properties
journal, April 1994


The formulation of quantum statistical mechanics based on the Feynman path centroid density. I. Equilibrium properties
journal, April 1994


A derivation of centroid molecular dynamics and other approximate time evolution methods for path integral centroid variables
journal, August 1999


Can the ring polymer molecular dynamics method be interpreted as real time quantum dynamics?
journal, April 2014


Quantum diffusion in liquid water from ring polymer molecular dynamics
journal, October 2005


Communication: On the consistency of approximate quantum dynamics simulation methods for vibrational spectra in the condensed phase
journal, November 2014


Communications: On artificial frequency shifts in infrared spectra obtained from centroid molecular dynamics: Quantum liquid water
journal, January 2010


On the applicability of centroid and ring polymer path integral molecular dynamics for vibrational spectroscopy
journal, May 2009


Comparison of path integral molecular dynamics methods for the infrared absorption spectrum of liquid water
journal, August 2008


A Feynman path centroid dynamics approach for the computation of time correlation functions involving nonlinear operators
journal, July 2000


Infrared Spectroscopy and Hydrogen-Bond Dynamics of Liquid Water from Centroid Molecular Dynamics with an Ab Initio-Based Force Field
journal, October 2009


Evaluation of Nonlinear Quantum Time Correlation Functions within the Centroid Dynamics Formulation
journal, September 2006


A comparative study of the centroid and ring-polymer molecular dynamics methods for approximating quantum time correlation functions from path integrals
journal, January 2009


How to remove the spurious resonances from ring polymer molecular dynamics
journal, June 2014


New advances in chemistry and materials science with CPMD and parallel computing
journal, July 2000


Ab initio molecular simulations with numeric atom-centered orbitals
journal, November 2009


First principles methods using CASTEP
journal, January 2005


Quickstep: Fast and accurate density functional calculations using a mixed Gaussian and plane waves approach
journal, April 2005


Fine-grained parallelization of the Car-Parrinello ab initio molecular dynamics method on the IBM Blue Gene/L supercomputer
journal, January 2008


Theory and simulations of quantum glass forming liquids
journal, February 2012


Quantum fluctuations can promote or inhibit glass formation
journal, January 2011


First Principles Simulations of the Infrared Spectrum of Liquid Water Using Hybrid Density Functionals
journal, March 2011


Auxiliary Density Matrix Methods for Hartree−Fock Exchange Calculations
journal, July 2010


Density functional theory with London dispersion corrections: Density functional theory with London dispersion corrections
journal, March 2011


van der Waals dispersion interactions in molecular materials: beyond pairwise additivity
journal, January 2015


Performance of conventional and dispersion-corrected density-functional theory methods for hydrogen bonding interaction energies
journal, January 2013


Probing the structural and dynamical properties of liquid water with models including non-local electron correlation
journal, August 2015


Tensor hypercontraction density fitting. I. Quartic scaling second- and third-order Møller-Plesset perturbation theory
journal, July 2012


Correction: “On-the-fly” coupled cluster path-integral molecular dynamics: impact of nuclear quantum effects on the protonated water dimer
journal, January 2015


Ab initio molecular dynamics simulation of liquid water by quantum Monte Carlo
journal, April 2015


Development of a “First Principles” Water Potential with Flexible Monomers: Dimer Potential Energy Surface, VRT Spectrum, and Second Virial Coefficient
journal, November 2013


Development of a “First Principles” Water Potential with Flexible Monomers. II: Trimer Potential Energy Surface, Third Virial Coefficient, and Small Clusters
journal, March 2014


Dynamic Precision for Electron Repulsion Integral Evaluation on Graphical Processing Units (GPUs)
journal, March 2011


Quantum Chemistry on Graphical Processing Units. 3. Analytical Energy Gradients, Geometry Optimization, and First Principles Molecular Dynamics
journal, August 2009


Graphical Processing Units for Quantum Chemistry
journal, November 2008


A new class of ensemble conserving algorithms for approximate quantum dynamics: Theoretical formulation and model problems
journal, June 2015


Path integral Liouville dynamics for thermal equilibrium systems
journal, June 2014


Liquid-vapor fractionation of oxygen and hydrogen isotopes of water from the freezing to the critical temperature
journal, August 1994


Works referencing / citing this record:

Quantum kinetic energy and isotope fractionation in aqueous ionic solutions
journal, January 2020


Rapid freezing of water under dynamic compression
journal, May 2018


Critical role of quantum dynamical effects in the Raman spectroscopy of liquid water
journal, November 2017


Approximating Matsubara dynamics using the planetary model: Tests on liquid water and ice
journal, March 2018


Exact Factorization-Based Density Functional Theory of Electrons and Nuclei
journal, November 2016


Using a monomer potential energy surface to perform approximate path integral molecular dynamics simulation of ab initio water at near-zero added cost
journal, January 2019


Note: Assessment of the SCAN+rVV10 functional for the structure of liquid water
journal, December 2017


Mass density fluctuations in quantum and classical descriptions of liquid water
journal, June 2017


Advanced models for water simulations
journal, September 2017


Maxima in the thermodynamic response and correlation functions of deeply supercooled water
journal, December 2017


Recent advances in inelastic electron tunneling spectroscopy
journal, May 2017


Path integral Monte Carlo simulations of dense carbon-hydrogen plasmas
journal, March 2018


Mean-field Matsubara dynamics: Analysis of path-integral curvature effects in rovibrational spectra
journal, July 2018


Decisive role of nuclear quantum effects on surface mediated water dissociation at finite temperature
journal, March 2018


Hydrogen Bonds and Life in the Universe
journal, January 2018


Observation of the thermal influenced quantum behaviour of water near a solid interface
journal, May 2018


The origin of the Debye relaxation in liquid water and fitting the high frequency excess response
journal, January 2017


Lattice Thermal Conductivity of Polyethylene Molecular Crystals from First-Principles Including Nuclear Quantum Effects
journal, October 2017


Optimization of detection strategies for epithermal neutron spectroscopy using photon-sensitive detectors
journal, July 2019


Isotope effects in liquid water via deep potential molecular dynamics
journal, October 2019


Hydrogen bonding structure of confined water templated by a metal-organic framework with open metal sites
journal, October 2019


On the importance of anharmonicities and nuclear quantum effects in modelling the structural properties and thermal expansion of MOF-5
journal, March 2019


The electric double layer at metal-water interfaces revisited based on a charge polarization scheme
journal, August 2018


Ensemble first-principles molecular dynamics simulations of water using the SCAN meta-GGA density functional
journal, October 2019


Streams, cascades, and pools: various water cluster motifs in structurally similar Ni( ii ) complexes
journal, January 2018


Radial distribution functions of water: Models vs experiments
journal, July 2019


Quasi-classical approaches to vibronic spectra revisited
journal, March 2018


Emerging hydrovoltaic technology
journal, December 2018


A theoretical exploration of the intermolecular interactions between resveratrol and water: a DFT and AIM analysis
journal, February 2019


From classical to quantum and back: Hamiltonian adaptive resolution path integral, ring polymer, and centroid molecular dynamics
journal, December 2017


Proton transfer in guanine–cytosine base pair analogues studied by NMR spectroscopy and PIMD simulations
journal, January 2018


Cayley modification for strongly stable path-integral and ring-polymer molecular dynamics
journal, September 2019


Quantum tunnelling pathways of the water pentamer
journal, January 2020


Self-diffusion coefficient of bulk and confined water: a critical review of classical molecular simulation studies
journal, August 2018


Surface premelting of water ice
journal, February 2019


Ice is born in low-mobility regions of supercooled liquid water
journal, January 2019


Perspective: Ring-polymer instanton theory
journal, May 2018


High order path integrals made easy
journal, December 2016


Entangled trajectories Hamiltonian dynamics for treating quantum nuclear effects
journal, April 2018


Symmetry and 1 H NMR chemical shifts of short hydrogen bonds: impact of electronic and nuclear quantum effects
journal, January 2020


The quantum mechanics-based polarizable force field for water simulations
journal, November 2018


Alternative forms and transferability of electron-proton correlation functionals in nuclear-electronic orbital density functional theory
journal, July 2018


Nuclear quantum effects enter the mainstream
journal, February 2018


Recent advances in quantum‐mechanical molecular dynamics simulations of proton transfer mechanism in various water‐based environments
journal, May 2019


Temperature-dependence of the dielectric relaxation of water using non-polarizable water models
journal, January 2020


Multi-time formulation of Matsubara dynamics
journal, July 2019


Characterizing key features in the formation of ice and gas hydrate systems
journal, April 2019

  • Liang, Shuai; Hall, Kyle Wm.; Laaksonen, Aatto
  • Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences, Vol. 377, Issue 2146
  • https://doi.org/10.1098/rsta.2018.0167

Quantum effects on dislocation motion from ring-polymer molecular dynamics
journal, October 2018


Coupled electron-ion Monte Carlo simulation of hydrogen molecular crystals
journal, March 2018


Nonadiabatic quantum transition-state theory in the golden-rule limit. I. Theory and application to model systems
journal, March 2019


Nuclear quantum effects on the vibrational dynamics of liquid water
journal, March 2018


Accurate calculation of zero point energy from molecular dynamics simulations of liquids and their mixtures
journal, December 2019


Nuclear quantum effects of light and heavy water studied by all-electron first principles path integral simulations
journal, March 2018


Theoretical assessment of the nuclear quantum effects on polymer crystallinity via perturbation theory and dynamics
journal, September 2018


Ab initio thermodynamics of liquid and solid water
journal, January 2019


Stabilization of ammonia-rich hydrate inside icy planets
journal, August 2017


Nuclear quantum effects on the liquid–liquid phase transition of a water-like monatomic liquid
journal, January 2018


Ice is born in low-mobility regions of supercooled liquid water.
journalarticle, January 2019


Quantum tunnelling pathways of the water pentamer
text, January 2020


Mass density fluctuations in quantum and classical descriptions of liquid water
text, January 2017


Quantifying the hydration structure of sodium and potassium ions: taking additional steps on Jacob's Ladder
text, January 2020


Self-diffusion coefficient of bulk and confined water: a critical review of classical molecular simulation studies
text, January 2018


Approximating Matsubara dynamics using the planetary model: Tests on liquid water and ice.
text, January 2018


Mean-field Matsubara dynamics: analysis of path-integral curvature effects in rovibrational spectra
text, January 2018


Perspective: Ring-polymer instanton theory
text, January 2018


Ring-polymer instanton theory
text, January 2018


High Order Path Integrals Made Easy
text, January 2016


Mass Density Fluctuations in Quantum and Classical descriptions of Liquid Water
text, January 2017


Coupled Electron-Ion Monte Carlo simulation of hydrogen molecular crystals
text, January 2017


Quantum effects on dislocation motion from Ring-Polymer Molecular Dynamics
text, January 2017


Nuclear Quantum Effects on the Vibrational Dynamics of Liquid Water
text, January 2018


Ab initio thermodynamics of liquid and solid water
text, January 2018


The quantum nature of hydrogen
preprint, January 2018


Isotope Effects in Liquid Water via Deep Potential Molecular Dynamics
text, January 2019


Record-Setting Sorbents for Reversible Water Uptake by Systematic Anion Exchanges in Metal–Organic Frameworks
journal, August 2019


Nature of Excess Hydrated Proton at the Water–Air Interface
journal, December 2019


Hydrogen bonding structure of confined water templated by a metal-organic framework with open metal sites
journal, October 2019


Observation of the thermal influenced quantum behaviour of water near a solid interface
journal, May 2018


The Role of Proton Transfer on Mutations
journal, August 2019


Ab initio thermodynamics of liquid and solid water
text, January 2018


Ice is Born in Low-Mobility Regions of Supercooled Liquid Water
text, January 2018