136 related articles for article (PubMed ID: 11173368)
1. Synthesis and structure of, and bonding in some derivatives of 2,6,9,10-tetraoxatricyclo[3.3.1.1(3,8)]-decane.
Simons J; Thomas HG; Hall SR; Raabe G
Acta Crystallogr B; 2001 Feb; 57(Pt 1):63-71. PubMed ID: 11173368
[TBL] [Abstract][Full Text] [Related]
2. Ab initio calculation of inner-sphere reorganization energies of arenediazonium ion couples.
Weaver MN; Janicki SZ; Petillo PA
J Org Chem; 2001 Feb; 66(4):1138-45. PubMed ID: 11312940
[TBL] [Abstract][Full Text] [Related]
3. Linear free energy relationship for the anomeric effect: MP2, DFT and ab initio study of 2-substituted-1,4-dioxanes.
Dabbagh HA; Naderi M; Chermahini AN
Carbohydr Res; 2011 Jun; 346(8):1047-56. PubMed ID: 21511250
[TBL] [Abstract][Full Text] [Related]
4. Vibrational spectra and molecular structure of chiral and racemic 4-phenyl-1,3-oxazolidin-2-one by density functional theory and ab initio Hartree-Fock calculations.
Atalay Y; Ucun F; Avci D; Başoğlu A
Spectrochim Acta A Mol Biomol Spectrosc; 2006 Jun; 64(3):549-54. PubMed ID: 16442841
[TBL] [Abstract][Full Text] [Related]
5. Semiempirical PM5 molecular orbital study on chlorophylls and bacteriochlorophylls: comparison of semiempirical, ab initio, and density functional results.
Linnanto J; Korppi-Tommola J
J Comput Chem; 2004 Jan; 25(1):123-38. PubMed ID: 14635000
[TBL] [Abstract][Full Text] [Related]
6. X-ray Crystal Structures and ab Initio Calculations on the Photochemically Formed Dewar Isomers of the 4(3H)-Pyrimidinone Derivatives.
Hirokami Si SI; Murao A; Kakuda H; Shinoda H; Koga Y
J Org Chem; 1997 May; 62(9):2711-2719. PubMed ID: 11671629
[TBL] [Abstract][Full Text] [Related]
7. Ring inversion in 1,4,7 cyclononatriene and analogues: Ab initio and DFT calculations and topological analysis.
Zamora MA; Suvire FD; Enriz RD
J Comput Chem; 2008 Jan; 29(2):280-90. PubMed ID: 17559073
[TBL] [Abstract][Full Text] [Related]
8. Quantum chemical computational studies on 5-(4-bromophenylamino)-2-methylsulfanylmethyl-2H-1,2,3-triazol-4-carboxylic acid ethyl ester.
Tokatlı A; Ozen E; Ucun F; Bahçeli S
Spectrochim Acta A Mol Biomol Spectrosc; 2011 Mar; 78(3):1201-11. PubMed ID: 21247796
[TBL] [Abstract][Full Text] [Related]
9. A new force field (ECEPP-05) for peptides, proteins, and organic molecules.
Arnautova YA; Jagielska A; Scheraga HA
J Phys Chem B; 2006 Mar; 110(10):5025-44. PubMed ID: 16526746
[TBL] [Abstract][Full Text] [Related]
10. Addition reaction of adamantylideneadamantane with Br2 and 2Br2: a computational study.
Islam SM; Poirier RA
J Phys Chem A; 2008 Jan; 112(1):152-9. PubMed ID: 18069807
[TBL] [Abstract][Full Text] [Related]
11. Synthesis, spectroscopic characterization, and conformational properties of trichloromethanesulfenyl acetate, CCl3SOC(O)CH3.
Reina MC; Boese R; Ge M; Ulic SE; Beckers H; Willner H; Della Védova CO
J Phys Chem A; 2008 Aug; 112(34):7939-46. PubMed ID: 18671379
[TBL] [Abstract][Full Text] [Related]
12. Molecular structures and vibrational frequencies of xanthine and its methyl derivatives (caffeine and theobromine) by ab initio Hartree-Fock and density functional theory calculations.
Ucun F; Sağlam A; Güçlü V
Spectrochim Acta A Mol Biomol Spectrosc; 2007 Jun; 67(2):342-9. PubMed ID: 16942910
[TBL] [Abstract][Full Text] [Related]
13. Molecular structure and vibrational assignment of 1-[N-(2-pyridyl) aminomethylidene}-2(1H)-Naphtalenone by density functional theory (DFT) and ab initio Hartree-Fock (HF) calculations.
Tanak H; Toy M
Spectrochim Acta A Mol Biomol Spectrosc; 2016 Jan; 152():525-9. PubMed ID: 25468437
[TBL] [Abstract][Full Text] [Related]
14. Hartree-Fock and density functional theory study of alpha-cyclodextrin conformers.
Jiménez V; Alderete JB
J Phys Chem A; 2008 Jan; 112(4):678-85. PubMed ID: 18177023
[TBL] [Abstract][Full Text] [Related]
15. Solvent effects on dimeric self-association of 2-pyrrolidinone: an ab initio study.
Yekeler H
J Comput Aided Mol Des; 2001 Apr; 15(4):287-95. PubMed ID: 11349812
[TBL] [Abstract][Full Text] [Related]
16. Ab initio Hartree-Fock and density functional theory study on characterization of 3-(5-methylthiazol-2-yldiazenyl)-2-phenyl-1H-indole.
Buyukuslu H; Akdogan M; Yildirim G; Parlak C
Spectrochim Acta A Mol Biomol Spectrosc; 2010 Apr; 75(4):1362-9. PubMed ID: 20129819
[TBL] [Abstract][Full Text] [Related]
17. Post Hartree-Fock and density functional theory studies on structure and conformational stability of nitrosoethylene and substituted compounds of nitrosoethylene.
Senthilkumar K; Kolandaivel P
Comput Chem; 2002 Feb; 26(3):207-21. PubMed ID: 11868910
[TBL] [Abstract][Full Text] [Related]
18. Molecular structure and vibrational assignment of melaminium phthalate by density functional theory (DFT) and ab initio Hartree-Fock (HF) calculations.
Tarcan E; Altindağ O; Avci D; Atalay Y
Spectrochim Acta A Mol Biomol Spectrosc; 2008 Nov; 71(1):169-74. PubMed ID: 18242121
[TBL] [Abstract][Full Text] [Related]
19. Experimental and density functional theory and ab initio Hartree-Fock study on the vibrational spectra of 2-(4-fluorobenzylideneamino)-3-(4-hydroxyphenyl) propanoic acid.
Song YZ; Ruan M; Ye Y; Li YY; Xie W; Shen J; Shen AG
Spectrochim Acta A Mol Biomol Spectrosc; 2008 Feb; 69(2):682-7. PubMed ID: 17613270
[TBL] [Abstract][Full Text] [Related]
20. Probing furanose ring conformation by gas-phase computational methods: energy profile and structural parameters in methyl beta-D-arabinofuranoside as a function of ring conformation.
Gordon MT; Lowary TL; Hadad CM
J Org Chem; 2000 Aug; 65(16):4954-63. PubMed ID: 10956478
[TBL] [Abstract][Full Text] [Related]
[Next] [New Search]
