846 related articles for article (PubMed ID: 22446779)
21. Analysis of vibrational spectra of L-alanylglycine based on density functional theory calculations.
Padmaja L; Ravikumar C; James C; Jayakumar VS; Hubert Joe I
Spectrochim Acta A Mol Biomol Spectrosc; 2008 Nov; 71(1):252-62. PubMed ID: 18243781
[TBL] [Abstract][Full Text] [Related]
22. Molecular structure of 2-chloromethyl-1H-benzimidazole hydrochloride: single crystal, spectral, biological studies, and DFT calculations.
Abdel Ghani NT; Mansour AM
Spectrochim Acta A Mol Biomol Spectrosc; 2012 Feb; 86():605-13. PubMed ID: 22153740
[TBL] [Abstract][Full Text] [Related]
23. DFT-UX3LYP studies on the coordination chemistry of Ni2+. Part 1: Six coordinate [Ni(NH3)n(H2O)(6-n)]2+ complexes.
Varadwaj PR; Cukrowski I; Marques HM
J Phys Chem A; 2008 Oct; 112(42):10657-66. PubMed ID: 18823109
[TBL] [Abstract][Full Text] [Related]
24. Molecular structure, spectroscopic (FT-IR, FT-Raman, NMR, UV) studies and first-order molecular hyperpolarizabilities of 1,2-bis(3-methoxy-4-hydroxybenzylidene)hydrazine by density functional method.
Subramanian N; Sundaraganesan N; Jayabharathi J
Spectrochim Acta A Mol Biomol Spectrosc; 2010 Jul; 76(2):259-69. PubMed ID: 20413344
[TBL] [Abstract][Full Text] [Related]
25. Quantum mechanical study and spectroscopic (FT-IR, FT-Raman, 13C, 1H, UV) study, first order hyperpolarizability, NBO analysis, HOMO and LUMO analysis of 4-[(4-aminobenzene) sulfonyl] aniline by ab initio HF and density functional method.
Muthu S; Maheswari JU
Spectrochim Acta A Mol Biomol Spectrosc; 2012 Jun; 92():154-63. PubMed ID: 22446762
[TBL] [Abstract][Full Text] [Related]
26. Spectroscopic and molecular structure (monomeric and dimeric model) investigation of Febuxostat: A combined experimental and theoretical study.
Pandey J; Prajapati P; Srivastava A; Tandon P; Sinha K; Ayala AP; Bansal AK
Spectrochim Acta A Mol Biomol Spectrosc; 2018 Oct; 203():1-12. PubMed ID: 29852375
[TBL] [Abstract][Full Text] [Related]
27. MP2, density functional theory, and molecular mechanical calculations of C-H...pi and hydrogen bond interactions in a cellulose-binding module-cellulose model system.
Mohamed MN; Watts HD; Guo J; Catchmark JM; Kubicki JD
Carbohydr Res; 2010 Aug; 345(12):1741-51. PubMed ID: 20580346
[TBL] [Abstract][Full Text] [Related]
28. Intra- and intermolecular interactions in small bioactive molecules: cooperative features from experimental and theoretical charge-density analysis.
Munshi P; Guru Row TN
Acta Crystallogr B; 2006 Aug; 62(Pt 4):612-26. PubMed ID: 16840811
[TBL] [Abstract][Full Text] [Related]
29. Molecular structure, vibrational spectra and DFT molecular orbital calculations (TD-DFT and NMR) of the antiproliferative drug Methotrexate.
Ayyappan S; Sundaraganesan N; Aroulmoji V; Murano E; Sebastian S
Spectrochim Acta A Mol Biomol Spectrosc; 2010 Sep; 77(1):264-75. PubMed ID: 20621610
[TBL] [Abstract][Full Text] [Related]
30. NMR, UV, FT-IR, FT-Raman spectra and molecular structure (monomeric and dimeric structures) investigation of nicotinic acid N-oxide: A combined experimental and theoretical study.
Atac A; Karabacak M; Karaca C; Kose E
Spectrochim Acta A Mol Biomol Spectrosc; 2012 Jan; 85(1):145-54. PubMed ID: 22001008
[TBL] [Abstract][Full Text] [Related]
31. Quantum mechanical and spectroscopic (FT-IR, FT-Raman, 13C, 1H and UV) investigations of antiepileptic drug Ethosuximide.
Chamundeeswari SP; Samuel EJ; Sundaraganesan N
Spectrochim Acta A Mol Biomol Spectrosc; 2011 Dec; 83(1):478-89. PubMed ID: 21943716
[TBL] [Abstract][Full Text] [Related]
32. The spectroscopic (FT-IR, FT-Raman), NCA, first order hyperpolarizability, NBO analysis, HOMO and LUMO analysis of L-cysteine by ab inito HF and density functional method.
Chandra S; Saleem H; Sebastian S; Sundaraganesan N
Spectrochim Acta A Mol Biomol Spectrosc; 2011 May; 78(5):1515-24. PubMed ID: 21377921
[TBL] [Abstract][Full Text] [Related]
33. Strength and nature of hydrogen bonding interactions in mono- and di-hydrated formamide complexes.
Angelina EL; Peruchena NM
J Phys Chem A; 2011 May; 115(18):4701-10. PubMed ID: 21506592
[TBL] [Abstract][Full Text] [Related]
34. Molecular and crystal properties of ethyl 4,6-dimethyl-2-thioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate from experimental and theoretical electron densities.
Tsirelson VG; Stash AI; Potemkin VA; Rykounov AA; Shutalev AD; Zhurova EA; Zhurov VV; Pinkerton AA; Gurskaya GV; Zavodnik VE
Acta Crystallogr B; 2006 Aug; 62(Pt 4):676-88. PubMed ID: 16840817
[TBL] [Abstract][Full Text] [Related]
35. Molecular structure (monomeric and dimeric structure) and HOMO-LUMO analysis of 2-aminonicotinic acid: a comparison of calculated spectroscopic properties with FT-IR and UV-vis.
Karabacak M; Kose E; Atac A
Spectrochim Acta A Mol Biomol Spectrosc; 2012 Jun; 91():83-96. PubMed ID: 22366618
[TBL] [Abstract][Full Text] [Related]
36. Combined experimental and theoretical study on hydrogen-bonded complexes between cyclic ketones, lactones, and lactams with 3,4-dinitrophenol.
Esseffar M; El Firdoussi A; Bouab W; Abboud JL; Mó O; Yáñez M
J Phys Chem A; 2009 Dec; 113(52):14711-7. PubMed ID: 19824667
[TBL] [Abstract][Full Text] [Related]
37. Concomitant polymorphism of a pyridine-2,6-dicarboxamide derivative in a single space group: experimental and molecular modeling study.
Özdemir N; Dayan O; Çetinkaya B; Akgül C
Spectrochim Acta A Mol Biomol Spectrosc; 2012 Feb; 86():614-24. PubMed ID: 22137748
[TBL] [Abstract][Full Text] [Related]
38. The physical chemistry of coordinated aqua-, ammine-, and mixed-ligand Co2+ complexes: DFT studies on the structure, energetics, and topological properties of the electron density.
Varadwaj PR; Marques HM
Phys Chem Chem Phys; 2010 Mar; 12(9):2126-38. PubMed ID: 20165761
[TBL] [Abstract][Full Text] [Related]
39. Vibrational spectroscopic, first-order hyperpolarizability and HOMO, LUMO studies of 1,2-dichloro-4-nitrobenzene based on Hartree-Fock and DFT calculations.
Arivazhagan M; Jeyavijayan S
Spectrochim Acta A Mol Biomol Spectrosc; 2011 Jul; 79(2):376-83. PubMed ID: 21466973
[TBL] [Abstract][Full Text] [Related]
40. Charge density distribution of 3-(1-aminoethylidene)-2-methoxy-2-oxo-2,3-dihydro-2λ(5)-benzo[e][1,2]oxaphosphinin-4-one.
Małecka M; Mondal S; van Smaalen S; Paulmann C
Acta Crystallogr B Struct Sci Cryst Eng Mater; 2013 Dec; 69(Pt 6):621-8. PubMed ID: 24253088
[TBL] [Abstract][Full Text] [Related]
[Previous] [Next] [New Search]