Contact and support
Need help, have a question, or want to contact the ResearchHub team?
© 2026 ResearchHub. Built for responsible scholarly connection.
Research graph
References from Computational Methods for Molecular Dynamics of Supercooled Water Between 200 and 273 K. Local targets link to admitted publications; unresolved targets remain external evidence.
Supercooled and Glassy Water
10.1063/1.1595053 · 2003 · External reference
The Structural Origin of Anomalous Properties of Liquid Water
10.1038/ncomms9998 · 2015 · External reference
Supercooled Water
10.1146/annurev.pc.34.100183.003113 · 1983 · External reference
Isothermal Compressibility of Supercooled Water and Evidence for a Thermodynamic Singularity at −45 °C
10.1063/1.433153 · 1976 · External reference
The Puzzling behavior of Water at Very Low Temperature
10.1039/b000058m · 2000 · External reference
Ice Nucleation by Particles Immersed in Supercooled Cloud Droplets
10.1039/c2cs35200a · 2012 · External reference
Supercooling Enables Long-Term Transplantation Survival Following 4 Days of Liver Preservation
10.1038/nm.3588 · 2014 · External reference
Supercooling Extends Preservation Time of Human Livers
10.1038/s41587-019-0223-y · 2019 · External reference
10.1371/journal.pone.0069334
10.1371/journal.pone.0069334 · External reference
Review on the Control of Ice Nucleation by Ultrasound Waves, Electric and Magnetic Fields
10.1016/j.jfoodeng.2016.10.001 · 2017 · External reference
Ab Initio Study of Glycine Formation in the Condensed Phase: Carbon Monoxide, Formaldimine, and Water Are Enough
10.3847/1538-4357/acea5b · 2023 · External reference
Recent Results on Computational Molecular Modeling of the Origins of Life
10.2478/fcds-2020-0003 · 2020 · External reference
Complex Organic Interstellar Molecules
10.1146/annurev-astro-082708-101654 · 2009 · External reference
Photochemistry and Astrochemistry: Photochemical Pathways to Interstellar Complex Organic Molecules
10.1021/acs.chemrev.5b00694 · 2016 · External reference
Amorphous and Crystalline H2O-Ice
10.1007/978-1-4614-3076-6_11 · 2013 · External reference
The ReaxFF Reactive Force-Field: Development, Applications and Future Directions
10.1038/npjcompumats.2015.11 · 2016 · External reference
Simulating Water with Rigid Non-Polarizable Models: A General Perspective
10.1039/c1cp22168j · 2011 · External reference
Nuclear Quantum Effects Enter the Mainstream
10.1038/s41570-017-0109 · 2018 · External reference
Perspective: How Good Is DFT for Water?
10.1063/1.4944633 · 2016 · External reference
Four Generations of High-Dimensional Neural Network Potentials
10.1021/acs.chemrev.0c00868 · 2021 · External reference
Path Integral Simulations of Condensed-Phase Vibrational Spectroscopy
10.1146/annurev-physchem-090722-124705 · 2024 · External reference
Nuclear Quantum Effects in Water and Aqueous Systems: Experiment, Theory, and Current Challenges
10.1021/acs.chemrev.5b00674 · 2016 · External reference
Kinetics of the Homogeneous Freezing of Water
10.1039/c003297b · 2010 · External reference
Freezing Water in No-Man’s Land
10.1039/c2cp23116f · 2012 · External reference
Ultrafast X-ray Probing of Water Structure Below the Homogeneous Ice Nucleation Temperature
10.1038/nature13266 · 2014 · External reference
The Structure of Water around the Compressibility Minimum
10.1063/1.4902412 · 2014 · External reference
Intermediate Range O–O Correlations in Supercooled Water Down to 235 K
10.1063/1.5100811 · 2019 · External reference
The Inhomogeneous Structure of Water at Ambient Conditions
10.1073/pnas.0904743106 · 2009 · External reference
Experimental Observation of the Liquid-Liquid Transition in Bulk Supercooled Water under Pressure
10.1126/science.abb9385 · 2020 · External reference
Advances in the Experimental Exploration of Water’s Phase Diagram
10.1063/1.5085163 · 2019 · External reference
A New Equation of State for H2O Ice Ih
10.1063/1.2183324 · 2006 · External reference
Nearest-Neighbor Oxygen Distances in Liquid Water and Ice Observed by X-Ray Raman Based Extended X-Ray Absorption Fine Structure
10.1063/1.2784123 · 2007 · External reference
Ice Ic without Stacking Disorder by Evacuating Hydrogen from Hydrogen Hydrate
10.1038/s41467-020-14346-5 · 2020 · External reference
Formation and Annealing of Cubic Ice: I. Modelling of Stacking Faults
10.1088/0953-8984/20/28/285104 · 2008 · External reference
Effects of Stacking Disorder on Thermal Conductivity of Cubic Ice
10.1063/1.4927566 · 2015 · External reference
Stacking Disorder in Ice I
10.1039/c4cp02893g · 2015 · External reference
Ice II: A Proton-Ordered Form of Ice
10.1107/s0365110x64003553 · 1964 · External reference
Holistic Approach for Studying Planetary Hydrospheres: Gibbs Representation of Ices Thermodynamics, Elasticity, and the Water Phase Diagram to 2300 MPa
10.1029/2019je006176 · 2020 · External reference
Formation and Stability of Cubic Ice in Water Droplets
10.1039/b513480c · 2006 · External reference
10.1017/cbo9780511609633
10.1017/cbo9780511609633 · External reference
CP2K: An Electronic Structure and Molecular Dynamics Software Package—Quickstep: Efficient and Accurate Electronic Structure Calculations
10.1063/5.0007045 · 2020 · External reference
Efficient Iterative Schemes for Ab Initio Total-Energy Calc. Using A Plane-Wave Basis Set
10.1103/physrevb.54.11169 · 1996 · External reference
QUANTUM ESPRESSO: A Modular and Open-Source Software Project for Quantum Simulations of Materials
10.1088/0953-8984/21/39/395502 · 2009 · External reference
Quickstep: Fast and Accurate Density Functional Calculations Using a Mixed Gaussian and Plane Waves Approach
10.1016/j.cpc.2004.12.014 · 2005 · External reference
Unified Approach for Molecular Dynamics and Density-Functional Theory
10.1103/physrevlett.55.2471 · 1985 · External reference
Ab Initio Molecular Dynamics: Theory and Implementation
2000 · External reference
On the Theory Underlying the Car-Parrinello Method and the Role of the Fictitious Mass Parameter
10.1063/1.2162893 · 2006 · External reference
Nuclear Quantum Effects in Water
10.1103/physrevlett.101.017801 · 2008 · External reference
Ab Initio Path Integral Molecular Dynamics: Basic Ideas
10.1063/1.471221 · 1996 · External reference
Unresolved reference
External reference
Isotope Effects in Ice Ih: A Path-Integral Simulation
10.1063/1.3559466 · 2011 · External reference
Nuclear Quantum Effects on the Thermodynamic, Structural, and Dynamical Properties of Water
10.1039/d0cp04325g · 2021 · External reference
Accelerating the Convergence of Path Integral Dynamics with a Generalized Langevin Equation
10.1063/1.3556661 · 2011 · External reference
Competing Quantum Effects in the Dynamics of a Flexible Water Model
10.1063/1.3167790 · 2009 · External reference
Unresolved reference
External reference
Unresolved reference
External reference
An Efficient Ring Polymer Contraction Scheme for Imaginary Time Path Integral Simulations
10.1063/1.2953308 · 2008 · External reference
Efficient First-Principles Calculation of the Quantum Kinetic Energy and Momentum Distribution of Nuclei
10.1103/physrevlett.109.100604 · 2012 · External reference
Nuclear Quantum Effects on the Electronic Structure of Water and Ice
10.1021/acs.jpclett.4c01315 · 2024 · External reference
I-PI 2.0: A Universal Force Engine for Advanced Molecular Simulations
10.1016/j.cpc.2018.09.020 · 2019 · External reference
Nonphysical Sampling Distributions in Monte Carlo Free-Energy Estimation: Umbrella Sampling
10.1016/0021-9991(77)90121-8 · 1977 · External reference
Escaping Free-Energy Minima
10.1073/pnas.202427399 · 2002 · External reference
Temperature Dependence of Homogeneous Nucleation in Ice
10.1103/physrevlett.122.245501 · 2019 · External reference
Seeding Approach to Crystal Nucleation
10.1063/1.4939641 · 2016 · External reference
Homogeneous Ice Nucleation in an Ab Initio Machine-Learning Model of Water
10.1073/pnas.2207294119 · 2022 · External reference
Sampling Rare Switching Events in Biochemical Networks
10.1103/physrevlett.94.018104 · 2005 · External reference
Direct Calculation of Ice Homogeneous Nucleation Rate for a Molecular Model of Water
10.1073/pnas.1509267112 · 2015 · External reference
Enhanced Sampling in the Age of Machine Learning: Algorithms and Applications
10.1021/acs.chemrev.5c00700 · 2025 · External reference
Quantum Statistics and Classical Mechanics: Real Time Correlation Functions from Ring Polymer Molecular Dynamics
10.1063/1.1777575 · 2004 · External reference
Ring-Polymer Molecular Dynamics: Quantum Effects in Chemical Dynamics from Classical Trajectories in an Extended Phase Space
10.1146/annurev-physchem-040412-110122 · 2013 · External reference
Chemical Reaction Rates from Ring Polymer Molecular Dynamics
10.1063/1.1850093 · 2005 · External reference
How to Remove the Spurious Resonances from Ring Polymer Molecular Dynamics
10.1063/1.4883861 · 2014 · External reference
The Formulation of Quantum Statistical Mechanics Based on the Feynman Path Centroid Density. II. Dynamical Properties
10.1063/1.467176 · 1994 · External reference
Communications: On Artificial Frequency Shifts in Infrared Spectra Obtained from Centroid Molecular Dynamics: Quantum Liquid Water
10.1063/1.3290958 · 2010 · External reference
Path-Integral Dynamics of Water Using Curvilinear Centroids
10.1063/1.5100587 · 2019 · External reference
Ring-Polymer Instanton Theory
10.1080/0144235x.2018.1472353 · 2018 · External reference
Generalized Neural-Network Representation of High-Dimensional Potential-Energy Surfaces
10.1103/physrevlett.98.146401 · 2007 · External reference
Gaussian Approximation Potentials: The Accuracy of Quantum Mechanics, without the Electrons
10.1103/physrevlett.104.136403 · 2010 · External reference
Ab Initio Thermodynamics of Liquid and Solid Water
10.1073/pnas.1815117116 · 2019 · External reference
Realistic Phase Diagram of Water from “First Principles” Data-Driven Quantum Simulations
10.1038/s41467-023-38855-1 · 2023 · External reference
High Order Path Integrals Made Easy
10.1063/1.4971438 · 2016 · External reference
Quantum Dynamics and Spectroscopy of Ab Initio Liquid Water: The Interplay of Nuclear and Electronic Quantum Effects
10.1021/acs.jpclett.7b00391 · 2017 · External reference
Signatures of a Liquid-Liquid Transition in an Ab Initio Deep Neural Network Model for Water
10.1073/pnas.2015440117 · 2020 · External reference
How van der Waals Interactions Determine the Unique Properties of Water
10.1073/pnas.1602375113 · 2016 · External reference
Connection between Water’s Dynamical and Structural Properties: Insights from Ab Initio Simulations
10.1073/pnas.2121641119 · 2022 · External reference
Bimolecular Reaction Rates from Ring Polymer Molecular Dynamics: Application to H + CH4 → H2 + CH3
10.1063/1.3533275 · 2011 · External reference
Mode Coupling and Fragile to Strong Transition in Supercooled TIP4P Water
10.1063/1.4759262 · 2012 · External reference
Mode Coupling Theory and Fragile to Strong Transition in Supercooled TIP4P/2005 Water
10.1063/1.4941946 · 2016 · External reference
Error Estimates on Averages of Correlated Data
10.1063/1.457480 · 1989 · External reference
Structural Relaxation and Crystallization in Supercooled Water from 170 to 260 K
10.1073/pnas.2022884118 · 2021 · External reference
A Simple Method for Automated Equilibration Detection in Molecular Simulations
10.1021/acs.jctc.5b00784 · 2016 · External reference
Best Practices for Quantification of Uncertainty and Sampling Quality in Molecular Simulations [Article v1.0]
10.33011/livecoms.1.1.5067 · 2019 · External reference
Advances in Computational Studies of the Liquid–Liquid Transition in Water and Water-Like Models
10.1021/acs.chemrev.8b00228 · 2018 · External reference
Direct Observation of Liquid–Liquid Phase Coexistence in Deeply Supercooled Water Using an Accurate Polarizable Multipole Model
10.1073/pnas.2526573123 · 2026 · External reference
System-Size Dependence of Diffusion Coefficients and Viscosities from Molecular Dynamics Simulations with Periodic Boundary Conditions
10.1021/jp0477147 · 2004 · External reference
Bond-Orientational Order in Liquids and Glasses
10.1103/physrevb.28.784 · 1983 · External reference
Identification of Clathrate Hydrates, Hexagonal Ice, Cubic Ice, and Liquid Water in Simulations: The CHILL+ Algorithm
10.1021/jp510289t · 2015 · External reference
Crystal Nucleation in Liquids: Open Questions and Future Challenges in Molecular Dynamics Simulations
10.1021/acs.chemrev.5b00744 · 2016 · External reference
Cooling Rate, Heating Rate, and Aging Effects in Glassy Water
10.1103/physreve.69.050201 · 2004 · External reference
The Radial Distribution Functions of Water and Ice from 220 to 673 K and at Pressures up to 400 MPa
10.1016/s0301-0104(00)00179-8 · 2000 · External reference
Joint Structure Refinement of X-Ray and Neutron Diffraction Data on Disordered Materials: Application to Liquid Water
10.1088/0953-8984/19/33/335206 · 2007 · External reference
Probing the Network Topology in Network-Forming Materials: The Case of Water
10.1063/5.0005332 · 2020 · External reference
Enhancement and Maximum in the Isobaric Specific-Heat Capacity Measurements of Deeply Supercooled Water Using Ultrafast Calorimetry
10.1073/pnas.2018379118 · 2021 · External reference
Quantum Differences between Heavy and Light Water
10.1103/physrevlett.101.065502 · 2008 · External reference
A New Order Parameter for Tetrahedral Configurations
10.1080/002689798169195 · 1998 · External reference
Relationship between Structural Order and the Anomalies of Liquid Water
10.1038/35053024 · 2001 · External reference
10.1021/acs.jpca.6c00577
10.1021/acs.jpca.6c00577 · External reference
Evidence of Ferroelectric Features in Low-Density Supercooled Water from Ab Initio Deep Neural-Network Simulations
10.1073/pnas.2407295121 · 2024 · External reference
Density-Functional Exchange-Energy Approximation with Correct Asymptotic behavior
10.1103/physreva.38.3098 · 1988 · External reference
Development of the Colle-Salvetti Correlation-Energy Formula into a Functional of the Electron Density
10.1103/physrevb.37.785 · 1988 · External reference
The Influence of Temperature and Density Functional Models in Ab Initio Molecular Dynamics Simulation of Liquid Water
10.1063/1.1828433 · 2005 · External reference
Isobaric-Isothermal Molecular Dynamics Simulations Utilizing Density Functional Theory: An Assessment of the Structure and Density of Water at Near-Ambient Conditions
10.1021/jp901990u · 2009 · External reference
Crossovers in Supercooled Solvation Water: Effects of Hydrophilic and Hydrophobic Interactions
10.1209/0295-5075/110/38006 · 2015 · External reference
Towards an Assessment of the Accuracy of Density Functional Theory for First Principles Simulations of Water. II
10.1063/1.1782074 · 2004 · External reference
Liquid Water from First Principles: Investigation of Different Sampling Approaches
10.1021/jp047788i · 2004 · External reference
A Look at the Density Functional Theory Zoo with the Advanced GMTKN55 Database for General Main Group Thermochemistry, Kinetics and Noncovalent Interactions
10.1039/c7cp04913g · 2017 · External reference
Generalized Gradient Approximation Made Simple
10.1103/physrevlett.77.3865 · 1996 · External reference
On the Phase Diagram of Water with Density Functional Theory Potentials: The Melting Temperature of Ice Ih with the Perdew-Burke-Ernzerhof and Becke-Lee-Yang-Parr Functionals
10.1063/1.3153871 · 2009 · External reference
Comment on “Generalized Gradient Approximation Made Simple”
10.1103/physrevlett.80.890 · 1998 · External reference
A Consistent and Accurate Ab Initio Parametrization of Density Functional Dispersion Correction (DFT-D) for the 94 Elements H-Pu
10.1063/1.3382344 · 2010 · External reference
Ab Initio Molecular Dynamics Simulations of Liquid Water Using High Quality Meta-GGA Functionals
10.1039/c6sc04711d · 2017 · External reference
Strongly Constrained and Appropriately Normed Semilocal Density Functional
10.1103/physrevlett.115.036402 · 2015 · External reference
Ab Initio Theory and Modeling of Water
10.1073/pnas.1712499114 · 2017 · External reference
Phase Equilibrium of Water with Hexagonal and Cubic Ice Using the SCAN Functional
10.1021/acs.jctc.1c00041 · 2021 · External reference
Regularized SCAN Functional
10.1063/1.5094646 · 2019 · External reference
Accurate and Numerically Efficient
10.1021/acs.jpclett.0c02405 · 2020 · External reference
Radicals in Aqueous Solution: Assessment of Density-Corrected SCAN Functional
10.1039/d3cp02517a · 2023 · External reference
Elevating Density Functional Theory to Chemical Accuracy for Water Simulations through a Density-Corrected Many-Body Formalism
10.1038/s41467-021-26618-9 · 2021 · External reference
Many-Electron Self-Interaction Error in Approximate Density Functionals
10.1063/1.2403848 · 2006 · External reference
Toward Reliable Density Functional Methods without Adjustable Parameters: The PBE0 Model
10.1063/1.478522 · 1999 · External reference
A Thorough Benchmark of Density Functional Methods for General Main Group Thermochemistry, Kinetics, and Noncovalent Interactions
10.1039/c0cp02984j · 2011 · External reference
Benchmark Study of the Performance of Density Functional Theory for Bond Activations with (Ni,Pd)-Based Transition-Metal Catalysts
10.1002/open.201300012 · 2013 · External reference
An Accurate Density Functional Method for the Study of Magnetic Properties: The PBE0 Model
10.1016/s0166-1280(99)00235-3 · 1999 · External reference
The Individual and Collective Effects of Exact Exchange and Dispersion Interactions on the Ab Initio Structure of Liquid Water
10.1063/1.4893377 · 2014 · External reference
Auxiliary Density Matrix Methods for Hartree-Fock Exchange Calculations
10.1021/ct1002225 · 2010 · External reference
The Quest for Accurate Liquid Water Properties from First Principles
10.1021/acs.jpclett.8b02400 · 2018 · External reference
ωB97X-V: A 10-Parameter, Range-Separated Hybrid, Generalized Gradient Approximation Density Functional with Nonlocal Correlation, Designed by a Survival-of-the-Fittest Strategy
10.1039/c3cp54374a · 2014 · External reference
ωB97M-V: A Combinatorially Optimized, Range-Separated Hybrid, 1241 Meta-GGA Density Functional with VV10 Nonlocal Correlation
10.1063/1.4952647 · 2016 · External reference
Conventional and Explicitly Correlated Ab Initio Benchmark Study Water Clust. Revis. BEGDB WATER27 Data Sets
10.1021/acs.jctc.6b01046 · 2017 · External reference
Use of the rVV10 Nonlocal Correlation Functional in the B97M-V Density Functional: Defining B97M-rV and Related Functionals
10.1021/acs.jpclett.6b02527 · 2017 · External reference
Nonlocal van der Waals Density Functional: The Simpler the Better
10.1063/1.3521275 · 2010 · External reference
Hydrogen Bonds and van der Waals Forces in Ice at Ambient and High Pressures
10.1103/physrevlett.107.185701 · 2011 · External reference
On the Accuracy of van der Waals Inclusive Density-Functional Theory Exchange-Correlation Functionals for Ice at Ambient and High Pressures
10.1063/1.4824481 · 2013 · External reference
Effect of the Damping Function in Dispersion Corrected Density Functional Theory
10.1002/jcc.21759 · 2011 · External reference
Understanding and Quantifying London Dispersion Effects in Organometallic Complexes
10.1021/acs.accounts.8b00505 · 2019 · External reference
Progress and challenges in ab initio simulations of quantum nuclei in weakly bonded systems
10.1063/5.0042572 · 2021 · External reference
Gibbs free energy of liquid water derived from infrared measurements
10.1039/c4cp03466j · 2014 · External reference
Quantum nature of the hydrogen bond
10.1073/pnas.1016653108 · 2011 · External reference
Path Integrals in the Theory of Condensed Helium
10.1103/revmodphys.67.279 · 1995 · External reference
Path Integral Molecular Dynamics for Bosons
10.1073/pnas.1913365116 · 2019 · External reference
The Importance of Nuclear Quantum Effects on the Thermodynamic and Structural Properties of Low-Density Amorphous Ice: A Comparison with Hexagonal Ice
10.1021/acs.jpcb.3c01025 · 2023 · External reference
Hydrogen Bonding in Water
10.1103/physrevlett.91.215503 · 2003 · External reference
The Density of Supercooled Water. II. Bulk Samples Cooled to the Homogeneous Nucleation Limit
10.1063/1.453710 · 1987 · External reference
Self-Diffusion of Supercooled Water to 238 K Using PGSE NMR Diffusion Measurements
10.1021/jp9839044 · 1999 · External reference
Heterogeneous Nucleation of Ice Particles on Glassy Aerosols under Cirrus Conditions
10.1038/ngeo817 · 2010 · External reference
Effect of the Damping Function in Dispersion Corrected Density Functional Theory
10.1002/jcc.21759 · ExternalCitation · doi-reference
Benchmark Study of the Performance of Density Functional Theory for Bond Activations with (Ni,Pd)-Based Transition-Metal Catalysts
10.1002/open.201300012 · ExternalCitation · doi-reference
Amorphous and Crystalline H2O-Ice
10.1007/978-1-4614-3076-6_11 · ExternalCitation · doi-reference
Nonphysical Sampling Distributions in Monte Carlo Free-Energy Estimation: Umbrella Sampling
10.1016/0021-9991(77)90121-8 · ExternalCitation · doi-reference
Quickstep: Fast and Accurate Density Functional Calculations Using a Mixed Gaussian and Plane Waves Approach
10.1016/j.cpc.2004.12.014 · ExternalCitation · doi-reference
I-PI 2.0: A Universal Force Engine for Advanced Molecular Simulations
10.1016/j.cpc.2018.09.020 · ExternalCitation · doi-reference
Review on the Control of Ice Nucleation by Ultrasound Waves, Electric and Magnetic Fields
10.1016/j.jfoodeng.2016.10.001 · ExternalCitation · doi-reference
An Accurate Density Functional Method for the Study of Magnetic Properties: The PBE0 Model
10.1016/s0166-1280(99)00235-3 · ExternalCitation · doi-reference
The Radial Distribution Functions of Water and Ice from 220 to 673 K and at Pressures up to 400 MPa
10.1016/s0301-0104(00)00179-8 · ExternalCitation · doi-reference
10.1017/cbo9780511609633
10.1017/cbo9780511609633 · ExternalCitation · doi-reference
Understanding and Quantifying London Dispersion Effects in Organometallic Complexes
10.1021/acs.accounts.8b00505 · ExternalCitation · doi-reference
Four Generations of High-Dimensional Neural Network Potentials
10.1021/acs.chemrev.0c00868 · ExternalCitation · doi-reference
Nuclear Quantum Effects in Water and Aqueous Systems: Experiment, Theory, and Current Challenges
10.1021/acs.chemrev.5b00674 · ExternalCitation · doi-reference
Photochemistry and Astrochemistry: Photochemical Pathways to Interstellar Complex Organic Molecules
10.1021/acs.chemrev.5b00694 · ExternalCitation · doi-reference
Crystal Nucleation in Liquids: Open Questions and Future Challenges in Molecular Dynamics Simulations
10.1021/acs.chemrev.5b00744 · ExternalCitation · doi-reference
Enhanced Sampling in the Age of Machine Learning: Algorithms and Applications
10.1021/acs.chemrev.5c00700 · ExternalCitation · doi-reference
Advances in Computational Studies of the Liquid–Liquid Transition in Water and Water-Like Models
10.1021/acs.chemrev.8b00228 · ExternalCitation · doi-reference
Phase Equilibrium of Water with Hexagonal and Cubic Ice Using the SCAN Functional
10.1021/acs.jctc.1c00041 · ExternalCitation · doi-reference
A Simple Method for Automated Equilibration Detection in Molecular Simulations
10.1021/acs.jctc.5b00784 · ExternalCitation · doi-reference
Conventional and Explicitly Correlated Ab Initio Benchmark Study Water Clust. Revis. BEGDB WATER27 Data Sets
10.1021/acs.jctc.6b01046 · ExternalCitation · doi-reference
10.1021/acs.jpca.6c00577
10.1021/acs.jpca.6c00577 · ExternalCitation · doi-reference
The Importance of Nuclear Quantum Effects on the Thermodynamic and Structural Properties of Low-Density Amorphous Ice: A Comparison with Hexagonal Ice
10.1021/acs.jpcb.3c01025 · ExternalCitation · doi-reference
Accurate and Numerically Efficient
10.1021/acs.jpclett.0c02405 · ExternalCitation · doi-reference
Nuclear Quantum Effects on the Electronic Structure of Water and Ice
10.1021/acs.jpclett.4c01315 · ExternalCitation · doi-reference
Use of the rVV10 Nonlocal Correlation Functional in the B97M-V Density Functional: Defining B97M-rV and Related Functionals
10.1021/acs.jpclett.6b02527 · ExternalCitation · doi-reference
Quantum Dynamics and Spectroscopy of Ab Initio Liquid Water: The Interplay of Nuclear and Electronic Quantum Effects
10.1021/acs.jpclett.7b00391 · ExternalCitation · doi-reference
The Quest for Accurate Liquid Water Properties from First Principles
10.1021/acs.jpclett.8b02400 · ExternalCitation · doi-reference
Auxiliary Density Matrix Methods for Hartree-Fock Exchange Calculations
10.1021/ct1002225 · ExternalCitation · doi-reference
System-Size Dependence of Diffusion Coefficients and Viscosities from Molecular Dynamics Simulations with Periodic Boundary Conditions
10.1021/jp0477147 · ExternalCitation · doi-reference
Liquid Water from First Principles: Investigation of Different Sampling Approaches
10.1021/jp047788i · ExternalCitation · doi-reference
Identification of Clathrate Hydrates, Hexagonal Ice, Cubic Ice, and Liquid Water in Simulations: The CHILL+ Algorithm
10.1021/jp510289t · ExternalCitation · doi-reference
Isobaric-Isothermal Molecular Dynamics Simulations Utilizing Density Functional Theory: An Assessment of the Structure and Density of Water at Near-Ambient Conditions
10.1021/jp901990u · ExternalCitation · doi-reference
Self-Diffusion of Supercooled Water to 238 K Using PGSE NMR Diffusion Measurements
10.1021/jp9839044 · ExternalCitation · doi-reference
Holistic Approach for Studying Planetary Hydrospheres: Gibbs Representation of Ices Thermodynamics, Elasticity, and the Water Phase Diagram to 2300 MPa
10.1029/2019je006176 · ExternalCitation · doi-reference
Relationship between Structural Order and the Anomalies of Liquid Water
10.1038/35053024 · ExternalCitation · doi-reference
Ultrafast X-ray Probing of Water Structure Below the Homogeneous Ice Nucleation Temperature
10.1038/nature13266 · ExternalCitation · doi-reference
The Structural Origin of Anomalous Properties of Liquid Water
10.1038/ncomms9998 · ExternalCitation · doi-reference
Heterogeneous Nucleation of Ice Particles on Glassy Aerosols under Cirrus Conditions
10.1038/ngeo817 · ExternalCitation · doi-reference
Supercooling Enables Long-Term Transplantation Survival Following 4 Days of Liver Preservation
10.1038/nm.3588 · ExternalCitation · doi-reference
The ReaxFF Reactive Force-Field: Development, Applications and Future Directions
10.1038/npjcompumats.2015.11 · ExternalCitation · doi-reference
Ice Ic without Stacking Disorder by Evacuating Hydrogen from Hydrogen Hydrate
10.1038/s41467-020-14346-5 · ExternalCitation · doi-reference
Elevating Density Functional Theory to Chemical Accuracy for Water Simulations through a Density-Corrected Many-Body Formalism
10.1038/s41467-021-26618-9 · ExternalCitation · doi-reference
Realistic Phase Diagram of Water from “First Principles” Data-Driven Quantum Simulations
10.1038/s41467-023-38855-1 · ExternalCitation · doi-reference
Nuclear Quantum Effects Enter the Mainstream
10.1038/s41570-017-0109 · ExternalCitation · doi-reference
Supercooling Extends Preservation Time of Human Livers
10.1038/s41587-019-0223-y · ExternalCitation · doi-reference
The Puzzling behavior of Water at Very Low Temperature
10.1039/b000058m · ExternalCitation · doi-reference
Formation and Stability of Cubic Ice in Water Droplets
10.1039/b513480c · ExternalCitation · doi-reference
Kinetics of the Homogeneous Freezing of Water
10.1039/c003297b · ExternalCitation · doi-reference
A Thorough Benchmark of Density Functional Methods for General Main Group Thermochemistry, Kinetics, and Noncovalent Interactions
10.1039/c0cp02984j · ExternalCitation · doi-reference
Simulating Water with Rigid Non-Polarizable Models: A General Perspective
10.1039/c1cp22168j · ExternalCitation · doi-reference
Freezing Water in No-Man’s Land
10.1039/c2cp23116f · ExternalCitation · doi-reference
Ice Nucleation by Particles Immersed in Supercooled Cloud Droplets
10.1039/c2cs35200a · ExternalCitation · doi-reference
ωB97X-V: A 10-Parameter, Range-Separated Hybrid, Generalized Gradient Approximation Density Functional with Nonlocal Correlation, Designed by a Survival-of-the-Fittest Strategy
10.1039/c3cp54374a · ExternalCitation · doi-reference
Stacking Disorder in Ice I
10.1039/c4cp02893g · ExternalCitation · doi-reference
Gibbs free energy of liquid water derived from infrared measurements
10.1039/c4cp03466j · ExternalCitation · doi-reference
Ab Initio Molecular Dynamics Simulations of Liquid Water Using High Quality Meta-GGA Functionals
10.1039/c6sc04711d · ExternalCitation · doi-reference
A Look at the Density Functional Theory Zoo with the Advanced GMTKN55 Database for General Main Group Thermochemistry, Kinetics and Noncovalent Interactions
10.1039/c7cp04913g · ExternalCitation · doi-reference
Nuclear Quantum Effects on the Thermodynamic, Structural, and Dynamical Properties of Water
10.1039/d0cp04325g · ExternalCitation · doi-reference
Radicals in Aqueous Solution: Assessment of Density-Corrected SCAN Functional
10.1039/d3cp02517a · ExternalCitation · doi-reference
Supercooled and Glassy Water
10.1063/1.1595053 · ExternalCitation · doi-reference
Quantum Statistics and Classical Mechanics: Real Time Correlation Functions from Ring Polymer Molecular Dynamics
10.1063/1.1777575 · ExternalCitation · doi-reference
Towards an Assessment of the Accuracy of Density Functional Theory for First Principles Simulations of Water. II
10.1063/1.1782074 · ExternalCitation · doi-reference
The Influence of Temperature and Density Functional Models in Ab Initio Molecular Dynamics Simulation of Liquid Water
10.1063/1.1828433 · ExternalCitation · doi-reference
Chemical Reaction Rates from Ring Polymer Molecular Dynamics
10.1063/1.1850093 · ExternalCitation · doi-reference
On the Theory Underlying the Car-Parrinello Method and the Role of the Fictitious Mass Parameter
10.1063/1.2162893 · ExternalCitation · doi-reference
A New Equation of State for H2O Ice Ih
10.1063/1.2183324 · ExternalCitation · doi-reference
Many-Electron Self-Interaction Error in Approximate Density Functionals
10.1063/1.2403848 · ExternalCitation · doi-reference
Nearest-Neighbor Oxygen Distances in Liquid Water and Ice Observed by X-Ray Raman Based Extended X-Ray Absorption Fine Structure
10.1063/1.2784123 · ExternalCitation · doi-reference
An Efficient Ring Polymer Contraction Scheme for Imaginary Time Path Integral Simulations
10.1063/1.2953308 · ExternalCitation · doi-reference
On the Phase Diagram of Water with Density Functional Theory Potentials: The Melting Temperature of Ice Ih with the Perdew-Burke-Ernzerhof and Becke-Lee-Yang-Parr Functionals
10.1063/1.3153871 · ExternalCitation · doi-reference
Competing Quantum Effects in the Dynamics of a Flexible Water Model
10.1063/1.3167790 · ExternalCitation · doi-reference
Communications: On Artificial Frequency Shifts in Infrared Spectra Obtained from Centroid Molecular Dynamics: Quantum Liquid Water
10.1063/1.3290958 · ExternalCitation · doi-reference
A Consistent and Accurate Ab Initio Parametrization of Density Functional Dispersion Correction (DFT-D) for the 94 Elements H-Pu
10.1063/1.3382344 · ExternalCitation · doi-reference
Nonlocal van der Waals Density Functional: The Simpler the Better
10.1063/1.3521275 · ExternalCitation · doi-reference
Bimolecular Reaction Rates from Ring Polymer Molecular Dynamics: Application to H + CH4 → H2 + CH3
10.1063/1.3533275 · ExternalCitation · doi-reference
Accelerating the Convergence of Path Integral Dynamics with a Generalized Langevin Equation
10.1063/1.3556661 · ExternalCitation · doi-reference
Isotope Effects in Ice Ih: A Path-Integral Simulation
10.1063/1.3559466 · ExternalCitation · doi-reference
Isothermal Compressibility of Supercooled Water and Evidence for a Thermodynamic Singularity at −45 °C
10.1063/1.433153 · ExternalCitation · doi-reference
The Density of Supercooled Water. II. Bulk Samples Cooled to the Homogeneous Nucleation Limit
10.1063/1.453710 · ExternalCitation · doi-reference
Error Estimates on Averages of Correlated Data
10.1063/1.457480 · ExternalCitation · doi-reference
The Formulation of Quantum Statistical Mechanics Based on the Feynman Path Centroid Density. II. Dynamical Properties
10.1063/1.467176 · ExternalCitation · doi-reference
Ab Initio Path Integral Molecular Dynamics: Basic Ideas
10.1063/1.471221 · ExternalCitation · doi-reference
Mode Coupling and Fragile to Strong Transition in Supercooled TIP4P Water
10.1063/1.4759262 · ExternalCitation · doi-reference
Toward Reliable Density Functional Methods without Adjustable Parameters: The PBE0 Model
10.1063/1.478522 · ExternalCitation · doi-reference
On the Accuracy of van der Waals Inclusive Density-Functional Theory Exchange-Correlation Functionals for Ice at Ambient and High Pressures
10.1063/1.4824481 · ExternalCitation · doi-reference
How to Remove the Spurious Resonances from Ring Polymer Molecular Dynamics
10.1063/1.4883861 · ExternalCitation · doi-reference
The Individual and Collective Effects of Exact Exchange and Dispersion Interactions on the Ab Initio Structure of Liquid Water
10.1063/1.4893377 · ExternalCitation · doi-reference
The Structure of Water around the Compressibility Minimum
10.1063/1.4902412 · ExternalCitation · doi-reference
Effects of Stacking Disorder on Thermal Conductivity of Cubic Ice
10.1063/1.4927566 · ExternalCitation · doi-reference
Seeding Approach to Crystal Nucleation
10.1063/1.4939641 · ExternalCitation · doi-reference
Mode Coupling Theory and Fragile to Strong Transition in Supercooled TIP4P/2005 Water
10.1063/1.4941946 · ExternalCitation · doi-reference
Perspective: How Good Is DFT for Water?
10.1063/1.4944633 · ExternalCitation · doi-reference
ωB97M-V: A Combinatorially Optimized, Range-Separated Hybrid, 1241 Meta-GGA Density Functional with VV10 Nonlocal Correlation
10.1063/1.4952647 · ExternalCitation · doi-reference
High Order Path Integrals Made Easy
10.1063/1.4971438 · ExternalCitation · doi-reference
Advances in the Experimental Exploration of Water’s Phase Diagram
10.1063/1.5085163 · ExternalCitation · doi-reference
Regularized SCAN Functional
10.1063/1.5094646 · ExternalCitation · doi-reference
Path-Integral Dynamics of Water Using Curvilinear Centroids
10.1063/1.5100587 · ExternalCitation · doi-reference
Intermediate Range O–O Correlations in Supercooled Water Down to 235 K
10.1063/1.5100811 · ExternalCitation · doi-reference
Probing the Network Topology in Network-Forming Materials: The Case of Water
10.1063/5.0005332 · ExternalCitation · doi-reference
CP2K: An Electronic Structure and Molecular Dynamics Software Package—Quickstep: Efficient and Accurate Electronic Structure Calculations
10.1063/5.0007045 · ExternalCitation · doi-reference
Progress and challenges in ab initio simulations of quantum nuclei in weakly bonded systems
10.1063/5.0042572 · ExternalCitation · doi-reference
The Inhomogeneous Structure of Water at Ambient Conditions
10.1073/pnas.0904743106 · ExternalCitation · doi-reference
Quantum nature of the hydrogen bond
10.1073/pnas.1016653108 · ExternalCitation · doi-reference
Direct Calculation of Ice Homogeneous Nucleation Rate for a Molecular Model of Water
10.1073/pnas.1509267112 · ExternalCitation · doi-reference
How van der Waals Interactions Determine the Unique Properties of Water
10.1073/pnas.1602375113 · ExternalCitation · doi-reference
Ab Initio Theory and Modeling of Water
10.1073/pnas.1712499114 · ExternalCitation · doi-reference
Ab Initio Thermodynamics of Liquid and Solid Water
10.1073/pnas.1815117116 · ExternalCitation · doi-reference
Path Integral Molecular Dynamics for Bosons
10.1073/pnas.1913365116 · ExternalCitation · doi-reference
Signatures of a Liquid-Liquid Transition in an Ab Initio Deep Neural Network Model for Water
10.1073/pnas.2015440117 · ExternalCitation · doi-reference
Enhancement and Maximum in the Isobaric Specific-Heat Capacity Measurements of Deeply Supercooled Water Using Ultrafast Calorimetry
10.1073/pnas.2018379118 · ExternalCitation · doi-reference
Structural Relaxation and Crystallization in Supercooled Water from 170 to 260 K
10.1073/pnas.2022884118 · ExternalCitation · doi-reference
Escaping Free-Energy Minima
10.1073/pnas.202427399 · ExternalCitation · doi-reference
Connection between Water’s Dynamical and Structural Properties: Insights from Ab Initio Simulations
10.1073/pnas.2121641119 · ExternalCitation · doi-reference
Homogeneous Ice Nucleation in an Ab Initio Machine-Learning Model of Water
10.1073/pnas.2207294119 · ExternalCitation · doi-reference
Evidence of Ferroelectric Features in Low-Density Supercooled Water from Ab Initio Deep Neural-Network Simulations
10.1073/pnas.2407295121 · ExternalCitation · doi-reference
Direct Observation of Liquid–Liquid Phase Coexistence in Deeply Supercooled Water Using an Accurate Polarizable Multipole Model
10.1073/pnas.2526573123 · ExternalCitation · doi-reference
A New Order Parameter for Tetrahedral Configurations
10.1080/002689798169195 · ExternalCitation · doi-reference
Ring-Polymer Instanton Theory
10.1080/0144235x.2018.1472353 · ExternalCitation · doi-reference
Joint Structure Refinement of X-Ray and Neutron Diffraction Data on Disordered Materials: Application to Liquid Water
10.1088/0953-8984/19/33/335206 · ExternalCitation · doi-reference
Formation and Annealing of Cubic Ice: I. Modelling of Stacking Faults
10.1088/0953-8984/20/28/285104 · ExternalCitation · doi-reference
QUANTUM ESPRESSO: A Modular and Open-Source Software Project for Quantum Simulations of Materials
10.1088/0953-8984/21/39/395502 · ExternalCitation · doi-reference
Density-Functional Exchange-Energy Approximation with Correct Asymptotic behavior
10.1103/physreva.38.3098 · ExternalCitation · doi-reference
Bond-Orientational Order in Liquids and Glasses
10.1103/physrevb.28.784 · ExternalCitation · doi-reference
Development of the Colle-Salvetti Correlation-Energy Formula into a Functional of the Electron Density
10.1103/physrevb.37.785 · ExternalCitation · doi-reference
Efficient Iterative Schemes for Ab Initio Total-Energy Calc. Using A Plane-Wave Basis Set
10.1103/physrevb.54.11169 · ExternalCitation · doi-reference
Cooling Rate, Heating Rate, and Aging Effects in Glassy Water
10.1103/physreve.69.050201 · ExternalCitation · doi-reference
Nuclear Quantum Effects in Water
10.1103/physrevlett.101.017801 · ExternalCitation · doi-reference
Quantum Differences between Heavy and Light Water
10.1103/physrevlett.101.065502 · ExternalCitation · doi-reference
Gaussian Approximation Potentials: The Accuracy of Quantum Mechanics, without the Electrons
10.1103/physrevlett.104.136403 · ExternalCitation · doi-reference
Hydrogen Bonds and van der Waals Forces in Ice at Ambient and High Pressures
10.1103/physrevlett.107.185701 · ExternalCitation · doi-reference
Efficient First-Principles Calculation of the Quantum Kinetic Energy and Momentum Distribution of Nuclei
10.1103/physrevlett.109.100604 · ExternalCitation · doi-reference
Strongly Constrained and Appropriately Normed Semilocal Density Functional
10.1103/physrevlett.115.036402 · ExternalCitation · doi-reference
Temperature Dependence of Homogeneous Nucleation in Ice
10.1103/physrevlett.122.245501 · ExternalCitation · doi-reference
Unified Approach for Molecular Dynamics and Density-Functional Theory
10.1103/physrevlett.55.2471 · ExternalCitation · doi-reference
Generalized Gradient Approximation Made Simple
10.1103/physrevlett.77.3865 · ExternalCitation · doi-reference
Comment on “Generalized Gradient Approximation Made Simple”
10.1103/physrevlett.80.890 · ExternalCitation · doi-reference
Hydrogen Bonding in Water
10.1103/physrevlett.91.215503 · ExternalCitation · doi-reference
Sampling Rare Switching Events in Biochemical Networks
10.1103/physrevlett.94.018104 · ExternalCitation · doi-reference
Generalized Neural-Network Representation of High-Dimensional Potential-Energy Surfaces
10.1103/physrevlett.98.146401 · ExternalCitation · doi-reference
Path Integrals in the Theory of Condensed Helium
10.1103/revmodphys.67.279 · ExternalCitation · doi-reference
Ice II: A Proton-Ordered Form of Ice
10.1107/s0365110x64003553 · ExternalCitation · doi-reference
Experimental Observation of the Liquid-Liquid Transition in Bulk Supercooled Water under Pressure
10.1126/science.abb9385 · ExternalCitation · doi-reference
Complex Organic Interstellar Molecules
10.1146/annurev-astro-082708-101654 · ExternalCitation · doi-reference
Ring-Polymer Molecular Dynamics: Quantum Effects in Chemical Dynamics from Classical Trajectories in an Extended Phase Space
10.1146/annurev-physchem-040412-110122 · ExternalCitation · doi-reference
Path Integral Simulations of Condensed-Phase Vibrational Spectroscopy
10.1146/annurev-physchem-090722-124705 · ExternalCitation · doi-reference
Supercooled Water
10.1146/annurev.pc.34.100183.003113 · ExternalCitation · doi-reference
Crossovers in Supercooled Solvation Water: Effects of Hydrophilic and Hydrophobic Interactions
10.1209/0295-5075/110/38006 · ExternalCitation · doi-reference
10.1371/journal.pone.0069334
10.1371/journal.pone.0069334 · ExternalCitation · doi-reference
Recent Results on Computational Molecular Modeling of the Origins of Life
10.2478/fcds-2020-0003 · ExternalCitation · doi-reference
Best Practices for Quantification of Uncertainty and Sampling Quality in Molecular Simulations [Article v1.0]
10.33011/livecoms.1.1.5067 · ExternalCitation · doi-reference
Ab Initio Study of Glycine Formation in the Condensed Phase: Carbon Monoxide, Formaldimine, and Water Are Enough
10.3847/1538-4357/acea5b · ExternalCitation · doi-reference