:: Library Catalog

Cover Image

Saved in:

Bibliographic Details
Main Authors:	Guo, Jianqing, Zhou, Liying, Zen, Andrea, Michaelides, Angelos, Wu, Xifan, Wang, Enge, Xu, Limei, Chen, Ji
Format:	Preprint
Published:	2020
Subjects:	Computational Physics
Online Access:	https://arxiv.org/abs/2009.04727
Tags:	Add Tag No Tags, Be the first to tag this record!

Similar Items

Interaction between water and carbon nanostructures: How good are current density functional approximations?
by: Brandenburg, Jan Gerit, et al.
Published: (2019)

DMC-ICE13: ambient and high pressure polymorphs of ice from Diffusion Monte Carlo and Density Functional Theory
by: Della Pia, Flaviano, et al.
Published: (2022)

How accurate are simulations and experiments for the lattice energies of molecular crystals?
by: Della Pia, Flaviano, et al.
Published: (2024)

Mechanisms of adsorbing hydrogen gas on metal decorated graphene
by: Al-Hamdani, Yasmine S., et al.
Published: (2022)

CO2 Hydration at the Air-Water Interface: A Surface-Mediated 'In and Out' Mechanism
by: Brookes, Samuel G. H., et al.
Published: (2025)

The first-principles phase diagram of monolayer nanoconfined water
by: Kapil, Venkat, et al.
Published: (2021)

Defect-Dependent Corrugation in Graphene
by: Thiemann, Fabian L., et al.
Published: (2021)

FastECPP over MPI
by: Enge, Andreas
Published: (2024)

Entropy governs the structure and reactivity of water dissociation under electric fields
by: Litman, Yair, et al.
Published: (2025)

Pressure-Induced Structural and Dielectric Changes in Liquid Water at Room Temperature
by: Song, Yizhi, et al.
Published: (2025)

When Is Nanoconfined Water Different From Interfacial Water?
by: Advincula, Xavier R., et al.
Published: (2025)

On the increase of the melting temperature of water confined in one-dimensional nano-cavities
by: Della Pia, Flaviano, et al.
Published: (2024)

Accurate and efficient machine learning interatomic potentials for finite temperature modeling of molecular crystals
by: Della Pia, Flaviano, et al.
Published: (2025)

Supporting data for "An accurate and efficient framework for modelling the surface chemistry of ionic materials"
by: Benjamin X. Shi, et al.
Published: (2025)

Systematic discrepancies between reference methods for non-covalent interactions within the S66 dataset
by: Shi, Benjamin X., et al.
Published: (2024)

An accurate and efficient framework for modelling the surface chemistry of ionic materials
by: Shi, Benjamin X., et al.
Published: (2024)

Synergistic Dynamic Hydrogen‐Bond Engineering in COF Cathode and Hydrogel Electrolyte for Durable NH 4 + Storage
by: Juan Chu, et al.
Published: (2026)

Synergistic Dynamic Hydrogen‐Bond Engineering in COF Cathode and Hydrogel Electrolyte for Durable NH 4 + Storage
by: Juan Chu, et al.
Published: (2026)

Cooperative CO$_2$ capture via oxalate formation on metal-decorated graphene
by: Popoola, Inioluwa Christianah, et al.
Published: (2024)

Mechanisms for the Formation of Active Sites in Single-Atom Alloys
by: Karageorgiou, Ioannis, et al.
Published: (2025)

To Pair or not to Pair? Machine-Learned Explicitly-Correlated Electronic Structure for NaCl in Water
by: O'Neill, Niamh, et al.
Published: (2023)

How Accurate Are DFT Forces? Unexpectedly Large Uncertainties in Molecular Datasets
by: Kuryla, Domantas, et al.
Published: (2025)

Stabilizing Bifurcated Hydrogen Bond in 8‐Aminoquinoline Appended Peptides
by: Shashank Shekhar, et al.
Published: (2024)

The complexity of class polynomial computation via floating point approximations
by: Enge, Andreas
Published: (2006)

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

The New Resonating Valence Bond Method for Ab-Initio Electronic Simulations
by: Sorella, Sandro, et al.
Published: (2013)

Sturm-Liouville Spectral Characterization of Chaotic Bifurcations in Perturbed Dissipative Systems
by: Revista, Zen, et al.
Published: (2025)

A degree 4 sum-of-squares lower bound for the clique number of the Paley graph
by: Kunisky, Dmitriy, et al.
Published: (2022)

Huhn, Arianna. Nourishing life: foodways and humanity in an African town. xviii, 216 pp., illus., bibliogr. Oxford, New York: Berghahn Books, 2020. £99.00 (cloth)
by: Bjørn Enge Bertelsen
Published: (2024)

The Wetting of H$_2$O by CO$_2$
by: Brookes, Samuel G. H., et al.
Published: (2024)

Protons accumulate at the graphene-water interface
by: Advincula, Xavier R., et al.
Published: (2024)

Defects induce phase transition from dynamic to static rippling in graphene
by: Thiemann, Fabian L., et al.
Published: (2024)

Effects of Hydration Level and Hydrogen Bonds on Hydroxide Transport Mechanisms in Anion Exchange Membranes
by: Lunliang Ma, et al.
Published: (2025)

Hydrogen Bonding and Molecular Geometry in Isolated Hydrates of 2‐Ethylthiazole Characterised by Microwave Spectroscopy
by: Charlotte N. Cummings, et al.
Published: (2024)

Chemical Bonds Containing Hydrogen: Choices for Hydrogen Carriers and Catalysts
by: James Cashel, et al.
Published: (2025)

Breaking the Air-Water Paradigm: Ion Behavior at Hydrophobic Solid-Water Interfaces
by: Advincula, Xavier R., et al.
Published: (2025)

Schertz style class invariants for higher degree CM fields
by: Enge, Andreas, et al.
Published: (2016)

ONAS - OCFL Native Archive System
by: Enge, Jürgen, et al.
Published: (2024)

Optical phased array receiver with mode diversity and coherent combination
by: Enge Zhang, et al.
Published: (2025)

Going for Gold(-Standard): Attaining Coupled Cluster Accuracy in Oxide-Supported Nanoclusters
by: Shi, Benjamin X., et al.
Published: (2023)