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Journal Article
Journal of Alloys and Compounds, ISSN 0925-8388, 04/2009, Volume 474, Issue 1-2, pp. 370 - 374
Journal Article
ACS Applied Materials & Interfaces, ISSN 1944-8244, 12/2018, Volume 10, Issue 48, pp. 40978 - 40984
Layered Na2/3MnO2 suffers from capacity loss due to Jahn–Teller (J–T) distortion by Mn3+ ions. Herein, density functional theory calculations suggest Na2/3[Fe... 
Fe substitution | sodium | battery | cathode | Jahn-Teller distortion | layered structure | P2-TYPE | PERFORMANCE | MATERIALS SCIENCE, MULTIDISCIPLINARY | NANOSCIENCE & NANOTECHNOLOGY | CATHODE MATERIAL
Journal Article
Journal of Alloys and Compounds, ISSN 0925-8388, 06/2009, Volume 479, Issue 1-2, pp. 310 - 313
Jahn-Teller distortion is one of the most important reasons of capacity fade for spinel LiMn O as cathode material for lithium ion batteries. In this work, we... 
Shell | LiMn | Suppression | Jahn-Teller distortion | Core | ELECTROCHEMICAL PROPERTIES | MATERIALS SCIENCE, MULTIDISCIPLINARY | METALLURGY & METALLURGICAL ENGINEERING | MANGANATE THIN-FILMS | ELECTRODES | CHEMISTRY, PHYSICAL | LI-ION BATTERIES | LiMn2O4 | 4 V LIMN2O4 | TRANSPORT | TEMPERATURE | IMPROVEMENT | OXIDES | RECHARGEABLE LITHIUM BATTERIES
Journal Article
Solid State Ionics, ISSN 0167-2738, 12/2017, Volume 312, pp. 17 - 20
In this paper, we study the effect of the Jahn-Teller (JT) distortion on the Li ion migration energy barrier in spinel TiO by using first-principles... 
Li ion migration | First-principles calculation | Jahn–Teller distortion | Li-ion battery | PHYSICS, CONDENSED MATTER | LAMBDA-MNO2 | MINIMUM ENERGY PATHS | 1ST-PRINCIPLES CALCULATIONS | Jahn-Teller distortion | SADDLE-POINTS | CHEMISTRY, PHYSICAL | ELASTIC BAND METHOD
Journal Article
Inorganic Chemistry, ISSN 0020-1669, 01/2016, Volume 55, Issue 2, pp. 785 - 793
Journal Article
JOURNAL OF PHYSICS-CONDENSED MATTER, ISSN 0953-8984, 11/2019, Volume 31, Issue 45, p. 45LT01
Perovskite-type formates have recently emerged as potential candidates for multiferroics. Previous ab initio calculations have concluded that copper... 
hydrogen bonding | PHYSICS, CONDENSED MATTER | functional materials | Jahn-Teller distortion | neutron diffraction | hybrid perovskites | FERROELECTRICITY | multiferroics
Journal Article
Chemical Physics, ISSN 0301-0104, 10/2015, Volume 460, pp. 106 - 110
The pseudo Jahn–Teller effect (PJTE) is employed to explain the origin of the puckered structures of tetra-heterocyclic 1,2-diazetes, C N E , E = H, F, Cl, Br,... 
Puckering in tetra-heterocyclic 1,2-diazetes | Pseudo Jahn–Teller effect | Restoration of planar configurations | STATES | INSTABILITY | Pseudo Jahn-Teller effect | CORRELATED MOLECULAR CALCULATIONS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | SIMULTANEOUS-OPTIMIZATION | SUPPRESSION | SILICENE | ORIGIN | RING | GAUSSIAN-BASIS SETS
Journal Article
Angewandte Chemie International Edition, ISSN 1433-7851, 03/2016, Volume 55, Issue 12, pp. 3958 - 3962
Journal Article
Journal of Alloys and Compounds, ISSN 0925-8388, 03/2016, Volume 662, pp. 381 - 387
Four new alkali metal niobium selenites with both families of second-order Jahn-Teller distortive (SOJT) cations, ANbO(SeO ) (A = Na, K, Rb, and Cs), have been... 
X-ray diffraction | Selenite | Synthesis | Second-order Jahn-Teller (SOJT) distortion | Structure
Journal Article
Journal of Computational Chemistry, ISSN 0192-8651, 06/2019, Volume 40, Issue 15, pp. 1488 - 1495
Ground state (GS) instability of nondegenerate molecules in high symmetric structures is understood through Pseudo Jahn–Teller mixing of the electronic states... 
DFT | pseudo Jahn–Teller effects | molecular distortions | excited states | natural bond orbitals | BANDGAP | pseudo Jahn-Teller effects | ELECTRONIC-PROPERTIES | ORIGIN | GRAPHENE | CHEMISTRY, MULTIDISCIPLINARY | GERMANENE | Case studies | Analysis | Force and energy
Journal Article
Magnetic Resonance in Chemistry, ISSN 0749-1581, 03/2018, Volume 56, Issue 3, pp. 190 - 195
The local distortions and electron paramagnetic resonance parameters for Cu2+ in the mixed alkali borate glasses xNa2O‐(30–x)K2O‐70B2O3 (5 ≤ x ≤ 25 mol%) are... 
Cu2 | defect structures | electron paramagnetic resonance (EPR) | xNa2O‐(30–x)K2O‐70B2O3 glasses | O-(30–x)K | glasses | xNa | O-70B | Variations | Electron paramagnetic resonance | Mixed alkali effect | Copper | Jahn-Teller effect | Elongation
Journal Article
Journal of Molecular Structure, ISSN 0022-2860, 09/2016, Volume 1119, pp. 48 - 53
The solid state crystal data of a isomer of the [Mn(CF COCHCOC H S) ] complex, [Mn(tfth) ], exhibits elongation Jahn-Teller distortion (elongation of the... 
Jahn-Teller | Manganese(III) | β-Diketone | DFT | MOLECULAR-STRUCTURE | MANGANESE COMPLEXES | REACTION-PRODUCTS | DENSITY-FUNCTIONAL CALCULATIONS | CORRELATION-ENERGY | CHEMISTRY, PHYSICAL | CRYSTAL | OXIDATIVE ADDITION | EPR-SPECTRA | HIGH-FREQUENCY | beta-Diketone | METHYL-IODIDE | Mathematical analysis | X-rays | Crystals | Chemical bonds | Distortion | Density functional theory | Isomers | Elongation
Journal Article
Solid State Communications, ISSN 0038-1098, 06/2018, Volume 274, pp. 21 - 26
The structural and magnetic properties of Pr La MnO (0 ≤   ≤ 1) polycrystalline powders are investigated. A structural phase transition from a large... 
Ferromagnetic order | Spin glass | Double exchange coupling | Jahn-Teller distortion | PHYSICS, CONDENSED MATTER | MANGANITES | RAMAN PHONONS | GIANT MAGNETORESISTANCE | COLOSSAL MAGNETORESISTANCE
Journal Article
Journal of Alloys and Compounds, ISSN 0925-8388, 06/2015, Volume 633, pp. 216 - 219
Mn substitution provides perfect perturbation on the local structure and electronic behavior of BiFeO The crystal structure of BiFe Mn O (0 ⩽ ⩽ 0.3) changes... 
BiFeO3 | Magnetism | XANES | Jahn–Teller effect | BiFeO | Jahn-Teller effect | MAGNETIC ENHANCEMENT | BISMUTH FERRITE | STATES | MATERIALS SCIENCE, MULTIDISCIPLINARY | METALLURGY & METALLURGICAL ENGINEERING | CHEMISTRY, PHYSICAL | CRYSTAL | NANOPARTICLES | POWDERS | EVOLUTION | EDGE
Journal Article
Chemical Society Reviews, ISSN 0306-0012, 01/2013, Volume 42, Issue 4, pp. 1784 - 1795
This tutorial reviewdiscusses the structural and electronic consequences of the Jahn-Teller effect in transition metal complexes, focussing on copper(ii)... 
Transition metals | Transition metal compounds | Lattices | Superconductivity | Electronics | Distortion | Ceramics | Jahn-Teller effect
Journal Article
Physical Chemistry Chemical Physics, ISSN 1463-9076, 8/2018, Volume 2, Issue 34, pp. 2189 - 21813
Copper guanidinium formate (CuGF) is an ABX 3 -type metal-organic framework bearing a polar space group, housing a guest-host connectivity between the... 
TRI-GLYCINE SULFATE | SINGLE-MOLECULE-MAGNET | MAGNETIZATION | ISOMERISM | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | ION | CRYSTAL | FERROELECTRICITY | Single crystals | Diffraction | Neutron diffraction | Neutrons | Perovskites | Metal-organic frameworks | Jahn-Teller effect
Journal Article
Journal of Physics and Chemistry of Solids, ISSN 0022-3697, 12/2017, Volume 111, pp. 41 - 46
Journal Article
Chemistry – A European Journal, ISSN 0947-6539, 11/2014, Volume 20, Issue 45, pp. 14674 - 14689
A qualitative analysis of the distortions that operate on the π system of bridging arenes with anionic character is presented and substantiated by... 
bridging ligands | second‐order Jahn–Teller effect | benzene dianion | Jahn–Teller distortion | CASSCF calculations | pseudosymmetry | Second-order Jahn-Teller effect | Bridging ligands | Pseudosymmetry | Jahn-Teller distortion | Benzene dianion
Journal Article