Overlap-model and ab initio cluster calculations of ion properties in distorted environments

Overlap-model and ab initio cluster calculations of ion properties in distorted environments

Electronic structure calculations on eight alkali fluorides and chlorides are performed in which the first shell of cations about a central anion is distorted and induced anion dipole and quadrupole moments are obtained. The charge-density overlap model used is validated against previous full-cluste...

Бүрэн тодорхойлолт

Номзүйн дэлгэрэнгүй
Үндсэн зохиолчид:	Domene, C, Fowler, P, Wilson, M, Madden, P, Wheatley, R
Формат:	Journal article
Хэл сонгох:	English
Хэвлэсэн:	2001

Ижил төстэй зүйлс

Overlap model and ab initio cluster calculations of polarisabilities of ions in solids
-н: Domene, C, зэрэг
Хэвлэсэн: (1999)

Dipole and quadrupole polarization in ionic systems: Ab initio studies
-н: Jemmer, P, зэрэг
Хэвлэсэн: (1999)

Extended ionic models from ab initio calculations
-н: Wilson, M
Хэвлэсэн: (2000)

Ab initio calculations on uracil-water
-н: van Mourik, T, зэрэг
Хэвлэсэн: (1999)

AB initio valence calculations in chemistry /
-н: 211545 Cook, David B.
Хэвлэсэн: (1974)

Ion adsorption at a metallic electrode: an ab initio based simulation study.
-н: Pounds, M, зэрэг
Хэвлэсэн: (2009)

Ab initio and model calculations on different phases of Zirconia
-н: Schonberger, U, зэрэг
Хэвлэсэн: (1996)

Ab-initio calculations for the structural properties of Zr-Nb alloys
-н: V.O. Kharchenko, зэрэг
Хэвлэсэн: (2013-03-01)

Transferable ionic simulation models from ab initio calculations
-н: Wilson, M
Хэвлэсэн: (2000)

Au55, a stable glassy cluster: results of ab initio calculations
-н: Dieter Vollath, зэрэг
Хэвлэсэн: (2017-10-01)

Diatomic molecules : results of ab initio calculations
-н: 202570 Mulliken, Robert Sanderson
Хэвлэсэн: (1977)

Diatomic molecules : results of ab initio calculations/
-н: 202570 Mulliken, Robert Sanderson, зэрэг
Хэвлэсэн: (1977)

Ab initio Calculations of Lepton-Nucleus Scattering
-н: Noemi Rocco, зэрэг
Хэвлэсэн: (2020-04-01)

Ab initio calculations of reactions of light nuclei
-н: Hupin Guillaume, зэрэг
Хэвлэсэн: (2017-01-01)

Ab initio calculations of the optical properties of crystalline and liquid InSb
-н: Haruyuki Sano, зэрэг
Хэвлэсэн: (2015-11-01)

Ab Initio Calculations on the Structural and Electronic Properties of AgAu Alloys
-н: Van Cao Long, зэрэг
Хэвлэсэн: (2020-11-01)

Static ion structure factor for dense plasmas: Semi-classical and ab initio calculations
-н: Schwarz, V, зэрэг
Хэвлэсэн: (2010)

Uncertainties in ab initio nuclear structure calculations with chiral interactions
-н: P. Maris, зэрэг
Хэвлэсэн: (2023-03-01)

Precise ab initio calculations of the 3d transition-metal clusters: Sc2
-н: Ilya G. Kaplan, зэрэг
Хэвлэсэн: (2011-06-01)

Ab initio determination of the melting point of aluminum by thermodynamic integration
-н: Jesson, B, зэрэг
Хэвлэсэн: (2000)

Analysis of clustering phenomena in ab initio approaches
-н: D.M. Rodkin, зэрэг
Хэвлэсэн: (2019-01-01)

Rotating Neutron Stars with Relativistic Ab Initio Calculations
-н: Xiaoying Qu, зэрэг
Хэвлэсэн: (2025-01-01)

Calculating curly arrows from ab initio wavefunctions
-н: Yu Liu, зэрэг
Хэвлэсэн: (2018-04-01)

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

Ab initio calculations of 5H resonant states
-н: R. Lazauskas, зэрэг
Хэвлэсэн: (2019-04-01)

Ab initio calculation of energy levels for phosphorus donors in silicon
-н: J. S. Smith, зэрэг
Хэвлэсэн: (2017-07-01)

Structure and dynamics in liquid alumina: Simulations with an ab initio interaction potential
-н: Jahn, S, зэрэг
Хэвлэсэн: (2007)

Electronic properties of several two dimensional halides from ab initio calculations
-н: Mohamed Barhoumi, зэрэг
Хэвлэсэн: (2019-04-01)

Strain energy calculations of hexagonal boron nanotubes: An ab-initio approach
-н: S.K. Jain, зэрэг
Хэвлэсэн: (2013-01-01)

Structure and dynamics at the aluminum solid-liquid interface: An ab initio simulation
-н: Jesson, B, зэрэг
Хэвлэсэн: (2000)

Oxide potentials from ab initio molecular dynamics: An assessment of their transferability
-н: Aguado, A, зэрэг
Хэвлэсэн: (2003)

Ab initio determination of molecular properties /
-н: 252247 Hinchliffe, Alan
Хэвлэсэн: (1987)

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

Polydopamine and eumelanin molecular structures investigated with ab initio calculations
-н: Chen, Chun-Teh, зэрэг
Хэвлэсэн: (2017)

Ab initio Calculation of the np → dy Radiative Capture Process
-н: Beane, Silas R., зэрэг
Хэвлэсэн: (2015)

Ab initio calculation of the anomalous Hall conductivity by Wannier interpolation
-н: Wang, X, зэрэг
Хэвлэсэн: (2006)

Ab initio calculation of vibrational frequencies of AsO glass
-н: Rosli, A.N., зэрэг
Хэвлэсэн: (2010)

Ab initio calculation of the electronic structure of Fe and Cr interlayers
-н: Ahmad Zabidi, N., зэрэг
Хэвлэсэн: (2010)

Thermodynamic measurements and ab initio calculations of the indium-lithium system
-н: Dębski A., зэрэг
Хэвлэсэн: (2023-01-01)

Ab initio Gamow shell-model calculations for dripline nuclei
-н: ZHANG Shuang, зэрэг
Хэвлэсэн: (2023-08-01)