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...

Bibliográfalaš dieđut
Váldodahkki:	Wilson, M
Materiálatiipa:	Conference item
Almmustuhtton:	2000

Geahča maid

Extended ionic models from ab initio calculations
Dahkki: Wilson, M
Almmustuhtton: (2000)

Ab initio and model calculations on different phases of Zirconia
Dahkki: Schonberger, U, et al.
Almmustuhtton: (1996)

Dipole and quadrupole polarization in ionic systems: Ab initio studies
Dahkki: Jemmer, P, et al.
Almmustuhtton: (1999)

Ab-initio calculation of band alignments for opto-electronic simulations
Dahkki: Jan Oliver Oelerich, et al.
Almmustuhtton: (2019-05-01)

Ab initio calculations on uracil-water
Dahkki: van Mourik, T, et al.
Almmustuhtton: (1999)

AB initio valence calculations in chemistry /
Dahkki: 211545 Cook, David B.
Almmustuhtton: (1974)

Quantum plasmonics: from jellium models to ab initio calculations
Dahkki: Varas Alejandro, et al.
Almmustuhtton: (2016-08-01)

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

Calculating curly arrows from ab initio wavefunctions
Dahkki: Yu Liu, et al.
Almmustuhtton: (2018-04-01)

Diatomic molecules : results of ab initio calculations
Dahkki: 202570 Mulliken, Robert Sanderson
Almmustuhtton: (1977)

Diatomic molecules : results of ab initio calculations/
Dahkki: 202570 Mulliken, Robert Sanderson, et al.
Almmustuhtton: (1977)

Ab initio Calculations of Lepton-Nucleus Scattering
Dahkki: Noemi Rocco, et al.
Almmustuhtton: (2020-04-01)

Ab initio calculations of reactions of light nuclei
Dahkki: Hupin Guillaume, et al.
Almmustuhtton: (2017-01-01)

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

Ab initio Gamow shell-model calculations for dripline nuclei
Dahkki: ZHANG Shuang, et al.
Almmustuhtton: (2023-08-01)

Understanding structural features of biomolecular interactions : from classical simulations to ab initio calculations
Dahkki: Hartono, Yossa Dwi
Almmustuhtton: (2017)

M-SPARC: Matlab-Simulation Package for Ab-initio Real-space Calculations
Dahkki: Qimen Xu, et al.
Almmustuhtton: (2020-01-01)

Rotating Neutron Stars with Relativistic Ab Initio Calculations
Dahkki: Xiaoying Qu, et al.
Almmustuhtton: (2025-01-01)

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

Ab initio calculations of 5H resonant states
Dahkki: R. Lazauskas, et al.
Almmustuhtton: (2019-04-01)

Phonocatalysis. An ab initio simulation experiment
Dahkki: Kwangnam Kim, et al.
Almmustuhtton: (2016-06-01)

Two-Dimensional Materials from Data Filtering and Ab Initio Calculations
Dahkki: S. Lebègue, et al.
Almmustuhtton: (2013-07-01)

An ab initio Study of the Structure and Energetics of Hydrogen Bonding in Ionic Liquids
Dahkki: Kaycee Low, et al.
Almmustuhtton: (2019-04-01)

Thermodynamic measurements and ab initio calculations of the indium-lithium system
Dahkki: Dębski A., et al.
Almmustuhtton: (2023-01-01)

Ab initio calculation of energy levels for phosphorus donors in silicon
Dahkki: J. S. Smith, et al.
Almmustuhtton: (2017-07-01)

Ab-initio simulation of hydrogenated graphene properties
Dahkki: V. V. Murav’ev, et al.
Almmustuhtton: (2022-01-01)

Ab initio condensed matter calculations on the QCD Teraflops computer
Almmustuhtton: (2004)

Polydopamine and eumelanin molecular structures investigated with ab initio calculations
Dahkki: Chen, Chun-Teh, et al.
Almmustuhtton: (2017)

Ab initio Calculation of the np → dy Radiative Capture Process
Dahkki: Beane, Silas R., et al.
Almmustuhtton: (2015)

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

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

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

Uncertainties in ab initio nuclear structure calculations with chiral interactions
Dahkki: P. Maris, et al.
Almmustuhtton: (2023-03-01)

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

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

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

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

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

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

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