(Q39344091)

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:24070273%20AND%20SRC:MED&resulttype=core&format=json

23 February 2020

title

Energy benchmarks for water clusters and ice structures from an embedded many-body expansion (English)

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:24070273%20AND%20SRC:MED&resulttype=core&format=json

23 February 2020

2

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:24070273%20AND%20SRC:MED&resulttype=core&format=json

23 February 2020

author name string

M J Gillan

1

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:24070273%20AND%20SRC:MED&resulttype=core&format=json

23 February 2020

P J Bygrave

3

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:24070273%20AND%20SRC:MED&resulttype=core&format=json

23 February 2020

C R Taylor

4

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:24070273%20AND%20SRC:MED&resulttype=core&format=json

23 February 2020

F R Manby

5

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:24070273%20AND%20SRC:MED&resulttype=core&format=json

23 February 2020

language of work or name

English

0 references

publication date

1 September 2013

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:24070273%20AND%20SRC:MED&resulttype=core&format=json

Journal of Chemical Physics

23 February 2020

published in

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:24070273%20AND%20SRC:MED&resulttype=core&format=json

23 February 2020

volume

139

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:24070273%20AND%20SRC:MED&resulttype=core&format=json

23 February 2020

issue

11

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:24070273%20AND%20SRC:MED&resulttype=core&format=json

23 February 2020

page(s)

114101

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:24070273%20AND%20SRC:MED&resulttype=core&format=json

W4-11: A high-confidence benchmark dataset for computational thermochemistry derived from first-principles W4 data

23 February 2020

cites work

1 reference

Towards an assessment of the accuracy of density functional theory for first principles simulations of water. II.

21 January 2018

1 reference

Static and dynamical properties of heavy water at ambient conditions from first-principles molecular dynamics.

21 January 2018

1 reference

On the accuracy of density-functional theory exchange-correlation functionals for H bonds in small water clusters. II. The water hexamer and van der Waals interactions

21 January 2018

1 reference

Hydrogen bonds and van der waals forces in ice at ambient and high pressures.

21 January 2018

1 reference

Ab initio molecular dynamics study of water at constant pressure using converged basis sets and empirical dispersion corrections.

21 January 2018

1 reference

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

21 January 2018

1 reference

Full-dimensional, ab initio potential energy and dipole moment surfaces for water.

21 January 2018

1 reference

Toward a Universal Water Model: First Principles Simulations from the Dimer to the Liquid Phase

21 January 2018

1 reference

Assessment of the accuracy of density functionals for prediction of relative energies and geometries of low-lying isomers of water hexamers

21 January 2018

1 reference

A Critical Assessment of Two-Body and Three-Body Interactions in Water

21 January 2018

1 reference

The spectroscopic signature of the "all-surface" to "internally solvated" structural transition in water clusters in the n = 17-21 size regime

21 January 2018

1 reference

On the accuracy of density-functional theory exchange-correlation functionals for H bonds in small water clusters: benchmarks approaching the complete basis set limit.

21 January 2018

1 reference

Note on an Approximation Treatment for Many-Electron Systems

21 January 2018

1 reference

Molecular Electronic-Structure Theory

21 January 2018

1 reference

A Simple, Exact Density-Functional-Theory Embedding Scheme

21 January 2018

1 reference

Practical quantum mechanics-based fragment methods for predicting molecular crystal properties

21 January 2018

1 reference

Molpro: a general-purpose quantum chemistry program package

21 January 2018

1 reference

Projector augmented-wave method

21 January 2018

1 reference

From ultrasoft pseudopotentials to the projector augmented-wave method

21 January 2018

1 reference

Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set

21 January 2018

1 reference

Special points for Brillouin-zone integrations

21 January 2018

1 reference

Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen

21 January 2018

1 reference

General orbital invariant MP2-F12 theory.

21 January 2018

1 reference

Comparison of simple potential functions for simulating liquid water

21 January 2018

1 reference

Benchmark study of the interaction energy for an (H2O)16 cluster: quantum Monte Carlo and complete basis set limit MP2 results

21 January 2018

1 reference

Towards an exact description of electronic wavefunctions in real solids

21 January 2018

1 reference

Electron Correlation in the Condensed Phase from a Resolution of Identity Approach Based on the Gaussian and Plane Waves Scheme.

21 January 2018

1 reference

Surface energy and surface proton order of the ice Ih basal and prism surfaces.

21 January 2018

1 reference

Two- and three-body interatomic dispersion energy contributions to binding in molecules and solids

21 January 2018

1 reference

Gaussian‐2 theory for molecular energies of first‐ and second‐row compounds

21 January 2018

1 reference

Robust and Affordable Multicoefficient Methods for Thermochemistry and Thermochemical Kinetics: The MCCM/3 Suite and SAC/3

21 January 2018

1 reference

Electrostatically Embedded Many-Body Approximation for Systems of Water, Ammonia, and Sulfuric Acid and the Dependence of Its Performance on Embedding Charges

21 January 2018

1 reference

DFT and Local-MP2 Periodic Study of the Structure and Stability of Two Proton-Ordered Polymorphs of Ice

21 January 2018

1 reference

Benchmark database of accurate (MP2 and CCSD(T) complete basis set limit) interaction energies of small model complexes, DNA base pairs, and amino acid pairs

21 January 2018

1 reference

Density, structure, and dynamics of water: The effect of van der Waals interactions

21 January 2018

1 reference

21 January 2018

Identifiers

DOI

10.1063/1.4820906

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:24070273%20AND%20SRC:MED&resulttype=core&format=json

23 February 2020

1 reference

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:24070273%20AND%20SRC:MED&resulttype=core&format=json