Learning from the density to correct total energy and forces in first principle simulations
|
journal
|
October 2019 |
A comparative study of imaginary time path integral based methods for quantum dynamics
|
journal
|
April 2006 |
Note: Assessment of the SCAN+rVV10 functional for the structure of liquid water
|
journal
|
December 2017 |
Temperature and size dependence for Monte Carlo simulations of TIP4P water
|
journal
|
December 1985 |
Isothermal-isobaric molecular dynamics using stochastic velocity rescaling
|
journal
|
February 2009 |
Exploiting the isomorphism between quantum theory and classical statistical mechanics of polyatomic fluids
|
journal
|
April 1981 |
Fast Parallel Algorithms for Short-Range Molecular Dynamics
|
journal
|
March 1995 |
Chemical accuracy for the van der Waals density functional
|
journal
|
December 2009 |
Temperature dependence of nuclear quantum effects on liquid water via artificial neural network model based on SCAN meta-GGA functional
|
journal
|
July 2020 |
Nuclear Quantum Effects in Water and Aqueous Systems: Experiment, Theory, and Current Challenges
|
journal
|
April 2016 |
Density, structure, and dynamics of water: The effect of van der Waals interactions
|
journal
|
January 2011 |
Machine learning accurate exchange and correlation functionals of the electronic density
|
journal
|
July 2020 |
Optimal finite-range atomic basis sets for liquid water and ice
|
journal
|
October 2013 |
Water at charged interfaces
|
journal
|
June 2021 |
Isotope effects in molecular structures and electronic properties of liquid water via deep potential molecular dynamics based on the SCAN functional
|
journal
|
December 2020 |
Simulation of quantum zero-point effects in water using a frequency-dependent thermostat
|
journal
|
April 2013 |
DeePMD-kit: A deep learning package for many-body potential energy representation and molecular dynamics
|
journal
|
July 2018 |
Perspective: Machine learning potentials for atomistic simulations
|
journal
|
November 2016 |
Force Field for Water Based on Neural Network
|
journal
|
May 2018 |
Comparison of path integral molecular dynamics methods for the infrared absorption spectrum of liquid water
|
journal
|
August 2008 |
Efficient molecular dynamics and hybrid Monte Carlo algorithms for path integrals
|
journal
|
August 1993 |
Optimization of an exchange-correlation density functional for water
|
journal
|
June 2016 |
Ab initio theory and modeling of water
|
journal
|
September 2017 |
The structure of water around the compressibility minimum
|
journal
|
December 2014 |
High Throughput Screening of Millions of van der Waals Heterostructures for Superlubricant Applications
|
journal
|
September 2020 |
How van der Waals interactions determine the unique properties of water
|
journal
|
July 2016 |
Exchange functional that tests the robustness of the plasmon description of the van der Waals density functional
|
journal
|
January 2014 |
Network equilibration and first-principles liquid water
|
journal
|
January 2004 |
The Radial Distribution Functions of Water as Derived from Radiation Total Scattering Experiments: Is There Anything We Can Say for Sure?
|
journal
|
January 2013 |
The SIESTA method for ab initio order- N materials simulation
|
journal
|
March 2002 |
Physics and chemistry of water and ice
|
journal
|
January 2011 |
Polymorphic transitions in single crystals: A new molecular dynamics method
|
journal
|
December 1981 |
Temperature-dependent self-diffusion coefficients of water and six selected molecular liquids for calibration in accurate 1H NMR PFG measurements
|
journal
|
January 2000 |
Bias-dependent local structure of water molecules at a metallic interface
|
journal
|
January 2018 |
Anomalous Nuclear Quantum Effects in Ice
|
journal
|
May 2012 |
Viscosity of liquid water in the range −8 °C to 150 °C
|
journal
|
July 1978 |
Re-examining the properties of the aqueous vapor–liquid interface using dispersion corrected density functional theory
|
journal
|
September 2011 |
Ensemble first-principles molecular dynamics simulations of water using the SCAN meta-GGA density functional
|
journal
|
October 2019 |
Competing quantum effects in the dynamics of a flexible water model
|
journal
|
July 2009 |
Signatures of a liquid–liquid transition in an ab initio deep neural network model for water
|
journal
|
October 2020 |
Approximation capabilities of multilayer feedforward networks
|
journal
|
January 1991 |
Quantum Differences between Heavy and Light Water
|
journal
|
August 2008 |
Perspective: How good is DFT for water?
|
journal
|
April 2016 |
Structure and dynamics of aqueous solutions from PBE-based first-principles molecular dynamics simulations
|
journal
|
October 2016 |
Extending the Applicability of the ANI Deep Learning Molecular Potential to Sulfur and Halogens
|
journal
|
June 2020 |