219 related articles for article (PubMed ID: 25907151)
1. Electronic, bonding, and optical properties of 1d [CuCN]n (n = 1-10) chains, 2d [CuCN]n (n = 2-10) nanorings, and 3d [Cun (CN)n ]m (n = 4, m = 2, 3; n = 10, m = 2) tubes studied by DFT/TD-DFT methods.
Tsipis AC; Stalikas AV
J Comput Chem; 2015 Jun; 36(17):1334-47. PubMed ID: 25907151
[TBL] [Abstract][Full Text] [Related]
2. Photoluminescence of 1-D copper(I) cyanide chains: a theoretical description.
Bayse CA; Brewster TP; Pike RD
Inorg Chem; 2009 Jan; 48(1):174-82. PubMed ID: 19053341
[TBL] [Abstract][Full Text] [Related]
3. Probing the electronic structure, chemical bonding, and excitation spectra of [CuE](+/0/-) (E = 14 group element) diatomics employing DFT and ab initio methods.
Tsipis AC; Gkarmpounis DN
J Comput Chem; 2012 Nov; 33(29):2318-31. PubMed ID: 22825887
[TBL] [Abstract][Full Text] [Related]
4. Density functional study of structural, electronic, and optical properties of small bimetallic ruthenium-copper clusters.
Karagiannis EE; Kefalidis CE; Petrakopoulou I; Tsipis CA
J Comput Chem; 2011 May; 32(7):1241-61. PubMed ID: 21425282
[TBL] [Abstract][Full Text] [Related]
5. Geometrical and optical benchmarking of copper guanidine-quinoline complexes: insights from TD-DFT and many-body perturbation theory.
Jesser A; Rohrmüller M; Schmidt WG; Herres-Pawlis S
J Comput Chem; 2014 Jan; 35(1):1-17. PubMed ID: 24122864
[TBL] [Abstract][Full Text] [Related]
6. Are formal oxidation states above one viable in cyclopentadienylcopper cyanides?
Wang C; Zhang X; Li QS; Xie Y; King RB; Schaefer HF
J Mol Model; 2012 Jun; 18(6):2387-98. PubMed ID: 21989958
[TBL] [Abstract][Full Text] [Related]
7. Bending, twisting, and breaking CuCN chains to produce framework materials: the reactions of CuCN with alkali-metal halides.
Chippindale AM; Hibble SJ; Cowley AR
Inorg Chem; 2004 Dec; 43(25):8040-8. PubMed ID: 15578843
[TBL] [Abstract][Full Text] [Related]
8. Vibrational spectra, electronic absorption, nonlinear optical properties, evaluation of bonding, chemical reactivity and thermodynamic properties of ethyl 4-(1-(2-(hydrazinecarbonothioyl)hydrazono)ethyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate molecule by ab initio HF and density functional methods.
Singh RN; Rawat P; Sahu S
Spectrochim Acta A Mol Biomol Spectrosc; 2015 Jan; 135():1162-8. PubMed ID: 25168004
[TBL] [Abstract][Full Text] [Related]
9. Copper(I) cyanide networks: synthesis, structure, and luminescence behavior. Part 2. Piperazine ligands and hexamethylenetetramine.
Lim MJ; Murray CA; Tronic TA; deKrafft KE; Ley AN; deButts JC; Pike RD; Lu H; Patterson HH
Inorg Chem; 2008 Aug; 47(15):6931-47. PubMed ID: 18597424
[TBL] [Abstract][Full Text] [Related]
10. Copper(I) cyanide networks: synthesis, luminescence behavior and thermal analysis. Part 1. Diimine ligands.
Tronic TA; deKrafft KE; Lim MJ; Ley AN; Pike RD
Inorg Chem; 2007 Oct; 46(21):8897-912. PubMed ID: 17850140
[TBL] [Abstract][Full Text] [Related]
11. Structural, electronic, bonding, magnetic, and optical properties of bimetallic [Ru(n)Au(m)](0/+) (n + m ≤ 3) clusters.
Garbounis DN; Tsipis AC; Tsipis CA
J Comput Chem; 2010 Dec; 31(16):2836-52. PubMed ID: 20928847
[TBL] [Abstract][Full Text] [Related]
12. Molecular and electronic structure, magnetotropicity and absorption spectra of benzene-trinuclear copper(I) and silver(I) trihalide columnar binary stacks.
Tsipis AC; Stalikas AV
Inorg Chem; 2012 Feb; 51(4):2541-59. PubMed ID: 22229767
[TBL] [Abstract][Full Text] [Related]
13. DFT assessment of the spectroscopic constants and absorption spectra of neutral and charged diatomic species of group 11 and 14 elements.
Tsipis AC
J Comput Chem; 2014 Sep; 35(24):1762-77. PubMed ID: 25043630
[TBL] [Abstract][Full Text] [Related]
14. Structure and applications of metal-organic framework based on cyanide and 3,5-dichloropyridine.
Etaiw Sel-D; El-bendary MM
Spectrochim Acta A Mol Biomol Spectrosc; 2013 Jun; 110():304-10. PubMed ID: 23583847
[TBL] [Abstract][Full Text] [Related]
15. Structural, electronic, and optical properties of representative Cu-flavonoid complexes.
Lekka ChE; Ren J; Meng S; Kaxiras E
J Phys Chem B; 2009 May; 113(18):6478-83. PubMed ID: 19358539
[TBL] [Abstract][Full Text] [Related]
16. Alkyl pyridinium iodocyanocuprate(i) chains (RPy)
Wells TC; Streep ME; Martucci AL; Nicholas AD; Pike RD
Dalton Trans; 2020 Feb; 49(5):1492-1500. PubMed ID: 31916558
[TBL] [Abstract][Full Text] [Related]
17. The effect of furcated hydrogen bond and coordination bond on luminescent behavior of metal-organic framework [CuCN·EIN]: a TDDFT study.
Wu D; Mi W; Ji M; Hao C; Qiu J
Spectrochim Acta A Mol Biomol Spectrosc; 2012 Nov; 97():589-93. PubMed ID: 22858606
[TBL] [Abstract][Full Text] [Related]
18. Cracking the framework of bulk CuCN with flexible bipyrazolyl-based ligands to assemble [CuCN]n-based coordination polymers.
Li LL; Liu LL; Zheng AX; Chang YJ; Dai M; Ren ZG; Li HX; Lang JP
Dalton Trans; 2010 Sep; 39(33):7659-65. PubMed ID: 20644894
[TBL] [Abstract][Full Text] [Related]
19. Excitations, optical absorption spectra, and optical excitonic gaps of heterofullerenes. I. C60, C59N+, and C48N12: theory and experiment.
Xie RH; Bryant GW; Sun G; Nicklaus MC; Heringer D; Frauenheim T; Manaa MR; Smith VH; Araki Y; Ito O
J Chem Phys; 2004 Mar; 120(11):5133-47. PubMed ID: 15267383
[TBL] [Abstract][Full Text] [Related]
20. DFT/TD-DFT investigation of electronic structures and spectra properties of Cu-based dye sensitizers.
Lu X; Wu CM; Wei S; Guo W
J Phys Chem A; 2010 Jan; 114(2):1178-84. PubMed ID: 20000483
[TBL] [Abstract][Full Text] [Related]
[Next] [New Search]
