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Symmetry-Adapted Machine Learning for Tensorial Properties of Atomistic Systems
Here we present 1,000 structures each of a water monomer, water dimer, Zundel cation and bulk water used to train tensorial machine-learning models in Phys. Rev. Lett. 120,... -
Effect of the Solvent on the Oxygen Evolution Reaction at the TiO2-Water Inte...
We investigate the solvation effect of water on the overpotentials of the oxygen evolution reaction on rutile TiO2 by applying the thermodynamic integration method on atomistic... -
Efficient Training of ANN Potentials by Including Atomic Forces via Taylor Ex...
This data set contains atomic structures of water clusters, bulk water and rock-salt Li8Mo2Ni7Ti7O32 in the XCrySDen [1] structure format (XSF), and total energies are included... -
Mapping uncharted territory in ice from zeolite networks to ice structures
We report a large-scale density-functional-theory study of the configuration space of water ice. We geometry optimise 74,963 ice structures, which are selected and constructed... -
Multithermal-multibaric molecular simulations from a variational principle
We present a method for performing multithermal-multibaric molecular dynamics simulations that sample entire regions of the temperature-pressure (TP) phase diagram. The method... -
Effect of the Solvent on the Oxygen Evolution Reaction at the TiO2-Water Inte...
We investigate the solvation effect of water on the overpotentials of the oxygen evolution reaction on rutile TiO2 by applying the thermodynamic integration method on atomistic... -
Multithermal-multibaric molecular simulations from a variational principle
We present a method for performing multithermal-multibaric molecular dynamics simulations that sample entire regions of the temperature-pressure (TP) phase diagram. The method... -
Multithermal-multibaric molecular simulations from a variational principle
We present a method for performing multithermal-multibaric molecular dynamics simulations that sample entire regions of the temperature-pressure (TP) phase diagram. The method... -
Water en archeologisch erfgoed NAR 30
Ter bevordering van de leesbaarheid is het rapport in vier delen opgesplitst: een strategisch deel A en de delen B, C en D met achtergrondinformatie voor verschillende... -
Udhruh Oral History Project Interview 17
Interview with Ibrahiym (husband), Jamiylah (wife), Mohammad (son) and Saijdah (daughter). Ibrahiym helped us earlier to establish contacts among the local community. He... -
Udhruh Oral History Project Interview 4
Interview with Rabiy'ah, Mohamad Farhan and Bassaam. Interview starts with Rabiy'ah, the wife of Mohamad and mother of Bassaam. She tells what her father and grandfather told... -
Udhruh Oral History Project Interview 11
Interview with Mohammad Qida. He says this area is called Tumay'a, which means 'from Udhruh'. He is more interested in Islamic history than in the Roman past. It is a holy land,... -
Symmetry-Adapted Machine Learning for Tensorial Properties of Atomistic Systems
Here we present 1,000 structures each of a water monomer, water dimer, Zundel cation and bulk water used to train tensorial machine-learning models in Phys. Rev. Lett. 120,... -
Mapping uncharted territory in ice from zeolite networks to ice structures
We report a large-scale density-functional-theory study of the configuration space of water ice. We geometry optimise 74,963 ice structures, which are selected and constructed... -
Multithermal-multibaric molecular simulations from a variational principle
We present a method for performing multithermal-multibaric molecular dynamics simulations that sample entire regions of the temperature-pressure (TP) phase diagram. The method... -
Multithermal-multibaric molecular simulations from a variational principle
We present a method for performing multithermal-multibaric molecular dynamics simulations that sample entire regions of the temperature-pressure (TP) phase diagram. The method... -
Multithermal-multibaric molecular simulations from a variational principle
We present a method for performing multithermal-multibaric molecular dynamics simulations that sample entire regions of the temperature-pressure (TP) phase diagram. The method... -
Effect of the Solvent on the Oxygen Evolution Reaction at the TiO2-Water Inte...
We investigate the solvation effect of water on the overpotentials of the oxygen evolution reaction on rutile TiO2 by applying the thermodynamic integration method on atomistic... -
Effect of the Solvent on the Oxygen Evolution Reaction at the TiO2-Water Inte...
We investigate the solvation effect of water on the overpotentials of the oxygen evolution reaction on rutile TiO2 by applying the thermodynamic integration method on atomistic... -
Efficient Training of ANN Potentials by Including Atomic Forces via Taylor Ex...
This data set contains atomic structures of water clusters, bulk water and rock-salt Li8Mo2Ni7Ti7O32 in the XCrySDen [1] structure format (XSF), and total energies are included...