Cover Image

Computation of the heat capacity of water from first principles

Fuente: arXiv

Saved in:

Bibliographic Details
Main Authors:	Shiga, Motoyuki, Elsner, Jan, Behler, Jörg, Thomsen, Bo
Format:	Preprint
Published:	2025
Subjects:	Chemical Physics
Online Access:	Acceder al recurso
Tags:	Add Tag No Tags, Be the first to tag this record!

Similar Items

Inelastic Neutron Scattering of Hydrogen in Palladium Studied by Semiclassical Dynamics
by: Shiga, Motoyuki, et al.
Published: (2024)

Path Integral Brownian Chain Molecular Dynamics: A Simple Approximation of Quantum Vibrational Dynamics
by: Shiga, Motoyuki
Published: (2024)

Atomistic Simulations of Oxide-Water Interfaces using Machine Learning Potentials
by: Elsner, Jan, et al.
Published: (2025)

Self-learning path integral hybrid Monte Carlo with mixed ab initio and machine learning potentials for modeling nuclear quantum effects in water
by: Thomsen, Bo, et al.
Published: (2024)

Machine Learning Potentials for Heterogeneous Catalysis
by: Omranpour, Amir, et al.
Published: (2024)

Molecular Dynamics Simulations of $γ$-Belite(010)-Water Interfaces with High-Dimensional Neural Network Potentials
by: Prus, Bernadeta, et al.
Published: (2025)

Insights into the Structure and Dynamics of Water at Co$_3$O$_4$(001) Using a High-Dimensional Neural Network Potential
by: Omranpour, Amir, et al.
Published: (2025)

Nuclear quantum effect on the elasticity of ice VII under pressure: A path-integral molecular dynamics study
by: Tsuchiya, Jun, et al.
Published: (2023)

Impact of the damping function in dispersion-corrected density functional theory on the properties of liquid water
by: Lausch, K. Nikolas, et al.
Published: (2025)

Random sampling versus active learning algorithms for machine learning potentials of quantum liquid water
by: Stolte, Nore, et al.
Published: (2024)

Accuracy of Charge Densities in Electronic Structure Calculations
by: Gubler, Moritz, et al.
Published: (2024)

Machine learning potentials for redox chemistry in solution
by: Kocer, Emir, et al.
Published: (2024)

Free energy profiles for chemical reactions in solution from high-dimensional neural network potentials: The case of the Strecker synthesis
by: Tokita, Alea Miako, et al.
Published: (2025)

Nuclear Quantum Effects in Liquid Water Are Negligible for Structure but Significant for Dynamics
by: Stolte, Nore, et al.
Published: (2024)

Target-Distribution-Guided Cross-Functional Fine-Tuning of Machine-Learning Interatomic Potentials
by: Nagai, Yuki, et al.
Published: (2026)

Ab initio thermodynamics of liquid and solid water
by: Cheng, Bingqing, et al.
Published: (2018)

Perspective: Atomistic Simulations of Water and Aqueous Systems with Machine Learning Potentials
by: Omranpour, Amir, et al.
Published: (2024)

How reproducible are first-principles simulations of liquid water?
by: ONeill, Niamh, et al.
Published: (2026)

Electrical double layer and capacitance of TiO2 electrolyte interfaces from first principles simulations
by: Zhang, Chunyi, et al.
Published: (2024)

Magnetic properties of polyacetylene: Exploring electronic correlation effects through first-principles modeling
by: Nokelainen, Johannes, et al.
Published: (2024)

Monolayer C$_{60}$ networks: A first-principles perspective
by: Peng, Bo, et al.
Published: (2025)

Modeling glasses from first-principles using random structure sampling
by: Wolf, Laszlo, et al.
Published: (2024)

Absolute standard hydrogen electrode potential and redox potentials of atoms and molecules: machine learning aided first principles calculations
by: Jinnouchi, Ryosuke, et al.
Published: (2024)

Third and fourth density and acoustic virial coefficients of neon from first-principles calculations
by: Hellmann, Robert, et al.
Published: (2026)

Phase transitions in KNbO3: symmetry analysis and first principles calculations
by: Evarestov, R. A., et al.
Published: (2024)

Efficient first-principles modeling of complex molecular crystals at sub-chemical accuracy
by: Shi, Benjamin X., et al.
Published: (2026)

Data-efficient fine-tuning of foundational models for first-principles quality sublimation enthalpies
by: Kaur, Harveen, et al.
Published: (2024)

Impact of scissors-correction schemes on first-principles calculations of second-harmonic generation in ultraviolet nonlinear-optical crystals
by: Cheng, YingXing, et al.
Published: (2026)

Hydrogen-atom roaming reactions in water clusters: Unveiling an unusual dimension of water reactivity through first-principles calculations and machine learning
by: Liu, Rui, et al.
Published: (2026)

Comparison between first-principles supercell calculations of polarons and the ab initio polaron equations
by: Dai, Zhenbang, et al.
Published: (2025)

Prediction of semi-metallic tetragonal Hf2O3 and Zr2O3 from first-principles
by: Xue, Kan-Hao, et al.
Published: (2012)

Accurate bandgaps of photovoltaic kesterites from first-principles DFT+U
by: Burgess, Andrew C., et al.
Published: (2025)

Speed of sound data, derived perfect-gas heat capacities, and acoustic virial coefficients of a calibration standard natural gas mixture and a low-calorific $H_{2}$-enriched mixture
by: Lozano-Martín, Daniel, et al.
Published: (2024)

Thermodynamic principles of emerging cryopreservation technologies
by: Powell-Palm, Matthew J., et al.
Published: (2026)

Thermoelectric power factors of defective scandium nitride nanostructures from first principles
by: Cigarini, Luigi, et al.
Published: (2025)

Uncertainty-aware First-principles Exploration of Chemical Reaction Networks
by: Bensberg, Moritz, et al.
Published: (2023)

Liquid structure adjacent to solid surfaces follows the superposition principle
by: Ai, Qian, et al.
Published: (2026)

Optical properties and exciton transfer between N-heterocyclic carbene iridium (III) complexes for blue light-emitting diode applications from first principles
by: Lebedeva, Irina V., et al.
Published: (2023)

Thermodynamic modeling using Extended UNIQUAC and COSMO-RS-ES models: Case study of the cesium nitrate - water system over a large range of temperatures
by: Arrad, Mouad, et al.
Published: (2024)

First principles simulation of the collective rovibronic ground state in a cavity
by: Krupp, Niclas, et al.
Published: (2025)