These tools will no longer be maintained as of December 31, 2024. Archived website can be found here. PubMed4Hh GitHub repository can be found here. Contact NLM Customer Service if you have questions.
2. Density functional theory (DFT) investigations on doped fullerene with heteroatom substitution. Dheivamalar S; Sugi L Spectrochim Acta A Mol Biomol Spectrosc; 2015 Dec; 151():687-95. PubMed ID: 26163793 [TBL] [Abstract][Full Text] [Related]
3. Ab initio calculation of carbon clusters. II. Relative stabilities of fullerene and nonfullerene C24. An W; Shao N; Bulusu S; Zeng XC J Chem Phys; 2008 Feb; 128(8):084301. PubMed ID: 18315040 [TBL] [Abstract][Full Text] [Related]
4. Density functional theory studies on molecular structure, vibrational spectra and electronic properties of cyanuric acid. Prabhaharan M; Prabakaran AR; Srinivasan S; Gunasekaran S Spectrochim Acta A Mol Biomol Spectrosc; 2015 Mar; 138():711-22. PubMed ID: 25544187 [TBL] [Abstract][Full Text] [Related]
5. An investigation into the structural, electronic, and non-linear optical properties in C Soyarslan K; Ortatepe B; Yurduguzel B; Güllüoğlu MT; Erdogdu Y J Mol Model; 2022 Oct; 28(11):352. PubMed ID: 36222939 [TBL] [Abstract][Full Text] [Related]
7. Adsorption of alanine with heteroatom substituted fullerene for solar cell application: A DFT study. Dheivamalar S; Sugi L; Ravichandran K; Sriram S Spectrochim Acta A Mol Biomol Spectrosc; 2018 Sep; 202():333-345. PubMed ID: 29800898 [TBL] [Abstract][Full Text] [Related]
8. DFT studies on vibrational and electronic spectra, HOMO-LUMO, MEP, HOMA, NBO and molecular docking analysis of benzyl-3-N-(2,4,5-trimethoxyphenylmethylene)hydrazinecarbodithioate. Mumit MA; Pal TK; Alam MA; Islam MA; Paul S; Sheikh MC J Mol Struct; 2020 Nov; 1220():128715. PubMed ID: 32834109 [TBL] [Abstract][Full Text] [Related]
9. FTIR, FT-RAMAN, NMR, spectra, normal co-ordinate analysis, NBO, NLO and DFT calculation of N,N-diethyl-4-methylpiperazine-1-carboxamide molecule. Muthu S; Elamurugu Porchelvi E Spectrochim Acta A Mol Biomol Spectrosc; 2013 Nov; 115():275-86. PubMed ID: 23845985 [TBL] [Abstract][Full Text] [Related]
10. Electronic absorption, vibrational spectra, nonlinear optical properties, NBO analysis and thermodynamic properties of N-(4-nitro-2-phenoxyphenyl) methanesulfonamide molecule by ab initio HF and density functional methods. Rajamani T; Muthu S; Karabacak M Spectrochim Acta A Mol Biomol Spectrosc; 2013 May; 108():186-96. PubMed ID: 23474478 [TBL] [Abstract][Full Text] [Related]
11. Accounting for the differences in the structures and relative energies of the highly homoatomic np pi-np pi (n > or = 3)-bonded S2I4 2+, the Se-I pi-bonded Se2I4 2+, and their higher-energy isomers by AIM, MO, NBO, and VB methodologies. Brownridge S; Crawford MJ; Du H; Harcourt RD; Knapp C; Laitinen RS; Passmore J; Rautiainen JM; Suontamo RJ; Valkonen J Inorg Chem; 2007 Feb; 46(3):681-99. PubMed ID: 17257010 [TBL] [Abstract][Full Text] [Related]
12. Interactions of calcium with the external surfaces of fullerenes and endofullerenes doped with radioactive sodium iodide. Valderrama A; Reynoso R; Gómez RW; Marquina V; Romero M J Mol Model; 2017 Jan; 23(1):15. PubMed ID: 28035642 [TBL] [Abstract][Full Text] [Related]
14. Size effects and electronic properties of zinc-doped boron clusters Zn Ren RQ; Long ZW; Li SX; Gao CG J Mol Model; 2024 Apr; 30(5):123. PubMed ID: 38573432 [TBL] [Abstract][Full Text] [Related]
15. Molecular structure, FT IR, NMR, UV, NBO and HOMO-LUMO of 1-(3-(dimethylamino)propyl)-1-(4-fluorophenyl)-1,3-dihydroisobenzofuran-5-carbonitrile by DFT/B3LYP and PBEPBE methods with LanL2DZ and 6-311++G(d,2p) basis sets. Khajehzadeh M; Moghadam M Spectrochim Acta A Mol Biomol Spectrosc; 2017 Jun; 180():51-66. PubMed ID: 28273614 [TBL] [Abstract][Full Text] [Related]
16. Vibrational spectra, molecular structure, NBO, UV, NMR, first order hyperpolarizability, analysis of 4-Methoxy-4'-Nitrobiphenyl by density functional theory. Govindarasu K; Kavitha E Spectrochim Acta A Mol Biomol Spectrosc; 2014 Mar; 122():130-41. PubMed ID: 24299985 [TBL] [Abstract][Full Text] [Related]
17. A theoretical study of fullerene-ferrocene hybrids. Kang HS J Comput Chem; 2007 Jan; 28(2):594-600. PubMed ID: 17186481 [TBL] [Abstract][Full Text] [Related]
18. Computational and spectral studies of 6-phenylazo-3-(p-tolyl)-2H-chromen-2-one. Manimekalai A; Vijayalakshmi N Spectrochim Acta A Mol Biomol Spectrosc; 2015 Feb; 136 Pt B():388-96. PubMed ID: 25448943 [TBL] [Abstract][Full Text] [Related]
19. A single molecule diode based on gold electrodes and benzene molecule: conductivity and coupling analysis. Malek M; Danaie M J Mol Model; 2023 Oct; 29(11):332. PubMed ID: 37806972 [TBL] [Abstract][Full Text] [Related]
20. Stability, electronic and catalytic properties of Co Wu T; Fang Z; Wang Z; Liu L; Song J; Song J J Mol Model; 2023 Aug; 29(8):269. PubMed ID: 37528281 [TBL] [Abstract][Full Text] [Related] [Next] [New Search]