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...

Disgrifiad llawn

Manylion Llyfryddiaeth
Prif Awdur:	Wilson, M
Fformat:	Conference item
Cyhoeddwyd:	2000

Eitemau Tebyg

Extended ionic models from ab initio calculations
gan: Wilson, M
Cyhoeddwyd: (2000)

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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