Transferable ionic simulation models from ab initio calculations

Transferable ionic simulation models from ab initio calculations

Extended ionic models are discussed which account for an ion's response to the environment (for example, polarisation or a change in size and shape) and hence introduce a many-body character. Large-scale simulations are shown to be possible within this framework. The development of high level a...

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Bibliografiske detaljer
Hovedforfatter:	Wilson, M
Format:	Conference item
Udgivet:	2000

Lignende værker

Extended ionic models from ab initio calculations
af: Wilson, M
Udgivet: (2000)

Ab initio and model calculations on different phases of Zirconia
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Udgivet: (1996)

Dipole and quadrupole polarization in ionic systems: Ab initio studies
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Ab-initio calculation of band alignments for opto-electronic simulations
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Ab initio calculations on uracil-water
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AB initio valence calculations in chemistry /
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Quantum plasmonics: from jellium models to ab initio calculations
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Udgivet: (2016-08-01)

Overlap model and ab initio cluster calculations of polarisabilities of ions in solids
af: Domene, C, et al.
Udgivet: (1999)

Calculating curly arrows from ab initio wavefunctions
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Udgivet: (2018-04-01)

Diatomic molecules : results of ab initio calculations
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Udgivet: (1977)

Diatomic molecules : results of ab initio calculations/
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Udgivet: (1977)

Ab initio Calculations of Lepton-Nucleus Scattering
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Udgivet: (2020-04-01)

Ab initio calculations of reactions of light nuclei
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Udgivet: (2017-01-01)

Overlap-model and ab initio cluster calculations of ion properties in distorted environments
af: Domene, C, et al.
Udgivet: (2001)

Ab initio Gamow shell-model calculations for dripline nuclei
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Udgivet: (2023-08-01)

Understanding structural features of biomolecular interactions : from classical simulations to ab initio calculations
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M-SPARC: Matlab-Simulation Package for Ab-initio Real-space Calculations
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Udgivet: (2020-01-01)

Rotating Neutron Stars with Relativistic Ab Initio Calculations
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Udgivet: (2025-01-01)

Towards an ab initio calculation of elemental thermocouple output
af: Pearce Jonathan V.
Udgivet: (2016-01-01)

Ab initio calculations of 5H resonant states
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Udgivet: (2019-04-01)

Phonocatalysis. An ab initio simulation experiment
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Two-Dimensional Materials from Data Filtering and Ab Initio Calculations
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An ab initio Study of the Structure and Energetics of Hydrogen Bonding in Ionic Liquids
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Thermodynamic measurements and ab initio calculations of the indium-lithium system
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Ab initio calculation of energy levels for phosphorus donors in silicon
af: J. S. Smith, et al.
Udgivet: (2017-07-01)

Ab-initio simulation of hydrogenated graphene properties
af: V. V. Murav’ev, et al.
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Ab initio condensed matter calculations on the QCD Teraflops computer
Udgivet: (2004)

Polydopamine and eumelanin molecular structures investigated with ab initio calculations
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Udgivet: (2017)

Ab initio Calculation of the np → dy Radiative Capture Process
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Udgivet: (2015)

Ab initio calculation of the anomalous Hall conductivity by Wannier interpolation
af: Wang, X, et al.
Udgivet: (2006)

Ab initio calculation of vibrational frequencies of AsO glass
af: Rosli, A.N., et al.
Udgivet: (2010)

Ab initio calculation of the electronic structure of Fe and Cr interlayers
af: Ahmad Zabidi, N., et al.
Udgivet: (2010)

Uncertainties in ab initio nuclear structure calculations with chiral interactions
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Udgivet: (2023-03-01)

Ab-initio calculations for the structural properties of Zr-Nb alloys
af: V.O. Kharchenko, et al.
Udgivet: (2013-03-01)

Ab-initio simulation of novel solid electrolytes
af: Richards, William D. (William Davidson)
Udgivet: (2014)

<it>Ab initio </it>modeling of small proteins by iterative TASSER simulations
af: Zhang Yang, et al.
Udgivet: (2007-05-01)

Electronic properties of several two dimensional halides from ab initio calculations
af: Mohamed Barhoumi, et al.
Udgivet: (2019-04-01)

Sodium–gold binaries: novel structures for ionic compounds from an ab initio structural search
af: Rafael Sarmiento-Pérez, et al.
Udgivet: (2013-01-01)

AB INITIO CALCULATION OF CAGE-LIKE SILOXANES AND METALLOSILOXANE STRUCTURE FORMATION
af: M. S. Dronova, et al.
Udgivet: (2013-10-01)

Ab initio calculations on structure and stability of BN/CC isosterism in azulene
af: Mohamed A. Abdel-Rahman, et al.
Udgivet: (2023-06-01)