Articles citing this article

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Cited article:

Born–Oppenheimer Molecular Dynamics with a Linear Combination of Atomic Orbitals and Hybrid Functionals for Condensed Matter Simulations Made Possible. Theory and Performance for the Microcanonical and Canonical Ensembles

Chiara Ribaldone and Silvia Casassa
Journal of Chemical Theory and Computation 20 (9) 3954 (2024)
https://doi.org/10.1021/acs.jctc.3c01231

Ice XI: Not That Ferroelectric

Pauli Parkkinen, Sampsa Riikonen and Lauri Halonen
The Journal of Physical Chemistry C 141015162743008 (2014)
https://doi.org/10.1021/jp510009m

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

Alessandro Erba, Silvia Casassa, Lorenzo Maschio and Cesare Pisani
The Journal of Physical Chemistry B 113 (8) 2347 (2009)
https://doi.org/10.1021/jp809885e

The effect of proton disorder on the structure of ice-Ih: A theoretical study

Jer-Lai Kuo, Michael L. Klein and Werner F. Kuhs
The Journal of Chemical Physics 123 (13) 134505 (2005)
https://doi.org/10.1063/1.2036971

Graph invariants for periodic systems: Towards predicting physical properties from the hydrogen bond topology of ice

Jer-Lai Kuo and Sherwin J. Singer
Physical Review E 67 (1) (2003)
https://doi.org/10.1103/PhysRevE.67.016114

The dependence on structure of the projected vibrational density of states of various phases of ice as calculated byab initiomethods

S Jenkins and I Morrison
Journal of Physics: Condensed Matter 13 (41) 9207 (2001)
https://doi.org/10.1088/0953-8984/13/41/312

On the use of graph invariants for efficiently generating hydrogen bond topologies and predicting physical properties of water clusters and ice

Jer-Lai Kuo, James V. Coe, Sherwin J. Singer, Yehuda B. Band and Lars Ojamäe
The Journal of Chemical Physics 114 (6) 2527 (2001)
https://doi.org/10.1063/1.1336804

Proton-ordered models of ordinary ice for quantum-mechanical studies

Silvia Casassa, Piero Ugliengo and Cesare Pisani
The Journal of Chemical Physics 106 (19) 8030 (1997)
https://doi.org/10.1063/1.473813

Single-Crystal Neutron Diffraction Studies of the Structure of Ice XI

S. M. Jackson, V. M. Nield, R. W. Whitworth, M. Oguro and C. C. Wilson
The Journal of Physical Chemistry B 101 (32) 6142 (1997)
https://doi.org/10.1021/jp9632551

Proton-ordered ice structures at zero pressure. A quantum-mechanical investigation

Cesare Pisani, Silvia Casassa and Piero Ugliengo
Chemical Physics Letters 253 (3-4) 201 (1996)
https://doi.org/10.1016/0009-2614(96)00228-X

A high resolution neutron powder diffraction study of D2O ice XI

Christina M. B. Line and R. W. Whitworth
The Journal of Chemical Physics 104 (24) 10008 (1996)
https://doi.org/10.1063/1.471745

Properties of a statistical model of ice at low temperatures

G. T. Barkema and Jan de Boer
The Journal of Chemical Physics 99 (3) 2059 (1993)
https://doi.org/10.1063/1.465270

A determination of the crystal structure of ice XI

Rachel Howe and R. W. Whitworth
The Journal of Chemical Physics 90 (8) 4450 (1989)
https://doi.org/10.1063/1.456630