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Acta crystallographica. Section B, Structural science, ISSN 0108-7681, 11/2008, Volume 64, Issue 6, pp. 702 - 707
In this study a total of 186 complex halide systems were collected; the formabilities of ABX 3 (X = F, Cl, Br... 
Octahedral factor | Halide perovskites | Tolerance factor
Journal Article
ACS applied materials & interfaces, ISSN 1944-8252, 01/2019, Volume 11, Issue 4, pp. 3852 - 3860
Increasing attention has been paid on iron fluoride as an alternative cathode material for Li-ion batteries (LIBs) owing to its high energy density and low... 
0.33H | Mn | O/C nanocomposites | first-principles calculations | cathode material | F | Li-ion batteries | Mn-doping | Fe
Journal Article
ISSN 1144-0546, 3/2015, Volume 39, Issue 3, pp. 1558 - 1562
The Sc-Sc bond through the hole of C 8 H 8 in X[Sc-C 8 H 8 -Sc]X (X = F∼Br) and the uninterrupted Sc-Sc-Sc-Sc bond-chain with both the Sc-Sc bond through C 8 H... 
Journal Article
Journal of molecular modeling, ISSN 1610-2940, 03/2020, Volume 26, Issue 3, pp. 46 - 46
...− (B = Sn2+, Pb2+, X = F−, Cl−, Br−, I−) were studied by theoretical calculation at the B3LYP-D3/ma-def2-TZVP level to investigate the stability of the complexes A···BX3. The strength of H... 
Solar cells | Stability | Hydrogen bonds | Photovoltaic cells | Lead | Tin | Perovskites | Index Medicus
Journal Article
Acta crystallographica Section B, Structural science, crystal engineering and materials, ISSN 2052-5206, 12/2008, Volume 64, pp. 702 - 707
In this study a total of 186 complex halide systems were collected; the formabilities of ABX(3) (X = F, Cl, Br... 
Physical Sciences | Chemistry | Chemistry, Multidisciplinary | Crystallography | Science & Technology
Journal Article
Journal of the European Ceramic Society, ISSN 0955-2219, 11/2015, Volume 35, Issue 13, pp. 3673 - 3679
NaLu 1-x Yb x F 4 solid-solution nanocrystals embedded glass ceramics were successfully fabricated via the glass self-crystallization route for the first time... 
Upconversion | Naluf 4 | Optical materials | Nanocrystals | Glass ceramics
Journal Article
International journal of chemical kinetics, ISSN 0538-8066, 02/2017, Volume 49, Issue 2, pp. 130 - 139
Journal Article
Molecular physics, ISSN 1362-3028, 01/2019, Volume 117, Issue 18, pp. 2443 - 2455
...), the cis phosphinuous acid (C-PH 2 OH) and MX (M═Cu, Ag, Au; X═F, Cl, Br) complexes were investigated by means of ab initio MP2/aug-cc-pVTZ method... 
Regium bonds | phosphine oxide | phosphinuous acid | natural resonance theory | Physical Sciences | Chemistry | Physics, Atomic, Molecular & Chemical | Chemistry, Physical | Physics | Science & Technology | Gold | Silver | Acids | Phosphors | Molecular interactions | Copper | Coordination compounds | Electron density | Phosphine oxide
Journal Article
Journal of Chemical Physics, ISSN 0021-9606, 03/2007, Volume 126, Issue 11, pp. 114301 - 114301-6
The electronic structures and the halogen inductive effects on the acetate anion were investigated in X C H 2 C O O − ( X = F , Cl , Br... 
Journal Article
Journal of molecular modeling, ISSN 1610-2940, 02/2020, Volume 26, Issue 3
...+) and the inorganic anions BX3- (B = Sn2+, Pb2+, X = F-, Cl-, Br-, I-) were studied by theoretical calculation at the B3LYP-D3/ma-def2-TZVP level to investigate the stability of the complexes A center dot center dot center dot BX3... 
Biochemistry & Molecular Biology | Physical Sciences | Computer Science, Interdisciplinary Applications | Chemistry | Life Sciences & Biomedicine | Technology | Computer Science | Biophysics | Chemistry, Multidisciplinary | Science & Technology
Journal Article
International journal of chemical kinetics, ISSN 0538-8066, 02/2017, Volume 49, Issue 2, pp. 130 - 139
...: radical addition plus a hydrogen transfer, radical addition, and hydrogen ion. The calculated results show that the dominant reaction pathway is the terminal oxygen atom of HO2 added to the carbon atom of XCHO (X = F, Cl... 
Physical Sciences | Chemistry | Chemistry, Physical | Science & Technology | Density functionals | Hydrogen | Superoxide | Crystal structure
Journal Article
Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy, ISSN 1386-1425, 11/2015, Volume 150, pp. 499 - 503
...(+)) and the first excited state (A(2)II) of MgX (X = F, Cl, Br, I) molecules are determined by high-level internally contracted multi-reference configuration interaction (ic-MRCI) method... 
Spectroscopy | Technology | Science & Technology
Journal Article
International journal of chemical kinetics, ISSN 0538-8066, 02/2017, Volume 49, Issue 2, pp. 130 - 139
Journal Article
Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy, ISSN 1386-1425, 06/2015, Volume 150, pp. 499 - 503
... + ) and the first excited state (A 2 Π) of MgX (X = F, Cl, Br, I) molecules are determined by high-level internally contracted multi-reference configuration interaction (ic-MRCI) method... 
MRCI + Q | Spectroscopic constants | Transition dipole moments | Radiative lifetimes | MgX
Journal Article
New journal of chemistry, ISSN 1144-0546, 01/2015, Volume 39, Issue 3, pp. 1558 - 1562
The Sc-Sc bond through the hole of C8H8 in X[Sc-C8H8-Sc] X (X = F similar to Br) and the uninterrupted Sc-Sc-Sc-Sc bond-chain with both the Sc-Sc bond... 
Physical Sciences | Chemistry | Chemistry, Multidisciplinary | Science & Technology
Journal Article
Journal of the American Chemical Society, ISSN 0002-7863, 07/2002, Volume 124, Issue 29, pp. 8542 - 8543
Treatment of [{HC(CMeNAr)2}GeX] (Ar = 2,6-iPr2C6H3, X = Cl (1), F (2)), with elemental sulfur at room temperature smoothly afforded the [{HC(CMeNAr)2}Ge(S)X]... 
Journal Article
Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy, ISSN 1386-1425, 11/2015, Volume 150, pp. 499 - 503
The PECs of the X2Σ+ and A2Π states of MgX (X=F, Cl, Br, I) molecules. [Display omitted] •The first excited state of MgX... 
Transition dipole moments | Radiative lifetimes | MRCI + Q | Spectroscopic constants | MgX
Journal Article
New journal of chemistry, ISSN 1144-0546, 03/2015, Volume 39, Issue 3, pp. 1558 - 1562
Journal Article
New journal of chemistry, ISSN 1144-0546, 2015, Volume 39, Issue 3, pp. 1558 - 1562
The Sc–Sc bond through the hole of C8H8 in X[Sc–C8H8–Sc]X (X = F∼Br) and the uninterrupted Sc–Sc–Sc... 
Journal Article
Journal of molecular modeling, 02/2020, Volume 26, Issue 3, p. 46
... ) and the inorganic anions BX (B = Sn , Pb , X = F , Cl , Br , I ) were studied by theoretical calculation at the B3LYP-D3/ma-def2-TZVP level to investigate the stability of the complexes A···BX . The strength of H... 
Journal Article
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