A unified description of MCl3 systems with a polarizable ion simulation model

A unified description of MCl3 systems with a polarizable ion simulation model

Computer simulations of a range of ionic systems of stoichiometry MX3 using a polarizable, formal charge ionic interaction model are described. The objective of the present work is to describe the optimization of the interaction potentials in the light of new structural information which has become...

Disgrifiad llawn

Manylion Llyfryddiaeth
Prif Awduron:	Hutchinson, F, Wilson, M, Madden, P
Fformat:	Journal article
Iaith:	English
Cyhoeddwyd:	2001

Eitemau Tebyg

Structure of molten MCl(3) systems from a polarizable ion simulation model
gan: Hutchinson, F, et al.
Cyhoeddwyd: (1999)

Atomistic molecular dynamics simulation of the catalytically-active nano- and bulk ALPHA-ALF3 phases using the polarizable ion model (PIM).
gan: Chaudhuri, S, et al.
Cyhoeddwyd: (2003)

Ions in solutions: Determining their polarizabilities from first-principles.
gan: Molina, J, et al.
Cyhoeddwyd: (2011)

Models of environmental effects on anion polarizability
gan: Wilson, M, et al.
Cyhoeddwyd: (1999)

Polarizabilities of individual molecules and ions in liquids from first principles
gan: Salanne, M, et al.
Cyhoeddwyd: (2008)

Cation polarizability from first-principles: Sn2+
gan: Bernasconi, L, et al.
Cyhoeddwyd: (2001)

Calculations of the thermal conductivities of ionic materials by simulation with polarizable interaction potentials.
gan: Ohtori, N, et al.
Cyhoeddwyd: (2009)

Continuum modeling of polarizable systems
gan: Rinaldi, Carlos (Carlos M. Rinaldi-Ramos), 1975-
Cyhoeddwyd: (2005)

ON THE POLARIZABILITIES OF THE DOUBLY-CHARGED IONS OF GROUP IIB
gan: Pyper, N, et al.
Cyhoeddwyd: (1995)

The Role of Polarizability in Isoelectronic Ions: The Case of Pseudohalides
gan: Mert Acar, et al.
Cyhoeddwyd: (2025-01-01)

Theoretical calculation of the structure of a polarizable-ionic fluid
gan: Gray-Weale, A, et al.
Cyhoeddwyd: (2003)

Environmental effects on anion polarizability: Variation with lattice parameter and coordination number
gan: Jemmer, P, et al.
Cyhoeddwyd: (1998)

Dipole-induced-dipole polarizabilities of symmetric clusters
gan: Domene, C, et al.
Cyhoeddwyd: (2000)

Polarizability and optical basicity of Er3+ ions doped tellurite based glasses
gan: Abd Azis, Muhammad Noorazlan, et al.
Cyhoeddwyd: (2014)

Optical basicity and electronic polarizability of zinc borotellurite glass doped La3+ ions
gan: M.K. Halimah, et al.
Cyhoeddwyd: (2017-01-01)

Distributed Polarizability Model for Covalently Bonded Fullerene Nanoaggregates: Origins of Polarizability Exaltation
gan: Denis Sh. Sabirov, et al.
Cyhoeddwyd: (2022-12-01)

A QM/MM Derived Polarizable Water Model for Molecular Simulation
gan: Koen M. Visscher, et al.
Cyhoeddwyd: (2018-11-01)

Hydration of Phosphate Ion in Polarizable Water: Effect of Temperature and Concentration
gan: Sandeep Verma, et al.
Cyhoeddwyd: (2023-06-01)

Optical basicity and electronic polarizability of zinc borotellurite glass doped La3+ ions
gan: Mohamed Kamari, Halimah, et al.
Cyhoeddwyd: (2017)

SHORT-RANGE AND INTERMEDIATE-RANGE ORDER IN MCL2 MELTS - THE IMPORTANCE OF ANIONIC POLARIZATION
gan: Wilson, M, et al.
Cyhoeddwyd: (1993)

Rydberg ions in coherent motional states: a new method for determining the polarizability of Rydberg ions
gan: Marie Niederländer, et al.
Cyhoeddwyd: (2023-01-01)

Application of density functional theory to calculation of in-crystal anionic polarizability
gan: Domene, C, et al.
Cyhoeddwyd: (1999)

A Polarizable Forcefields for Glyoxal Acetals as Electrolyte Components for Lithium‐Ion Batteries
gan: Dr. Adriano Pierini, et al.
Cyhoeddwyd: (2024-11-01)

TAO-DFT with the Polarizable Continuum Model
gan: Sonai Seenithurai, et al.
Cyhoeddwyd: (2023-05-01)

A polarizable reference electrode
gan: Vladimír Mareček
Cyhoeddwyd: (2022-08-01)

Enhanced neutrino polarizability
gan: S. Bansal, et al.
Cyhoeddwyd: (2023-05-01)

Magnetic polarizability of pion
gan: E.V. Luschevskaya, et al.
Cyhoeddwyd: (2016-10-01)

Polarizable force field for molecular dynamics simulations of silver nanoparticles
gan: Margaret M. Blazhynska, et al.
Cyhoeddwyd: (2019-06-01)

Polarizable Additive with Intermediate Chelation Strength for Stable Aqueous Zinc-Ion Batteries
gan: Yuting Xia, et al.
Cyhoeddwyd: (2024-01-01)

Dispersion interactions from a local polarizability model
gan: Vydrov, Oleg A., et al.
Cyhoeddwyd: (2011)

Accurate Modeling of the Polarizability of Dyes for Electromagnetic Calculations
gan: Aleksa Djorović, et al.
Cyhoeddwyd: (2017-05-01)

Magnetoelectric polarizability: A microscopic perspective
gan: Perry T. Mahon, et al.
Cyhoeddwyd: (2020-07-01)

Condensed phase ionic polarizabilities from plane wave density functional theory calculations.
gan: Heaton, R, et al.
Cyhoeddwyd: (2006)

Fluctuating ionic polarizabilities in the condensed phase: first-principles calculations of the Raman spectra of ionic melts
gan: Heaton, R, et al.
Cyhoeddwyd: (2008)

The MCL-1 BH3 helix is an exclusive MCL-1 inhibitor and apoptosis sensitizer
gan: Stewart, Michelle L., et al.
Cyhoeddwyd: (2012)

Measurements of the proton generalized polarizabilities
gan: Sparveris Nikos
Cyhoeddwyd: (2024-01-01)

Proton electromagnetic generalized polarizabilities
gan: N. Sparveris
Cyhoeddwyd: (2024-07-01)

Polarizability matters in enantio-selection
gan: Fumin Chen, et al.
Cyhoeddwyd: (2024-04-01)

Tubulin Polarizability in Aqueous Suspensions
gan: Jose Rafael Guzman-Sepulveda, et al.
Cyhoeddwyd: (2019-05-01)

Polarizability in Substituted Oxazoles: A PC-Model Data Analysis
gan: S. Harikrishna, et al.
Cyhoeddwyd: (2005-01-01)