295 related articles for article (PubMed ID: 24921685)
1. Estimation of the intramolecular O-H···O═C hydrogen bond energy via the molecular tailoring approach. Part I: aliphatic structures.
Rusinska-Roszak D; Sowinski G
J Chem Inf Model; 2014 Jul; 54(7):1963-77. PubMed ID: 24921685
[TBL] [Abstract][Full Text] [Related]
2. Intramolecular O-H···O═C hydrogen bond energy via the molecular tailoring approach to RAHB structures.
Rusinska-Roszak D
J Phys Chem A; 2015 Apr; 119(15):3674-87. PubMed ID: 25785364
[TBL] [Abstract][Full Text] [Related]
3. Energy of Intramolecular Hydrogen Bonding in ortho-Hydroxybenzaldehydes, Phenones and Quinones. Transfer of Aromaticity from ipso-Benzene Ring to the Enol System(s).
Rusinska-Roszak D
Molecules; 2017 Mar; 22(3):. PubMed ID: 28335484
[TBL] [Abstract][Full Text] [Related]
4. Can QTAIM topological parameters be a measure of hydrogen bonding strength?
Mo Y
J Phys Chem A; 2012 May; 116(21):5240-6. PubMed ID: 22574938
[TBL] [Abstract][Full Text] [Related]
5. Intramolecular hydrogen bonding and cooperative interactions in carbohydrates via the molecular tailoring approach.
Deshmukh MM; Bartolotti LJ; Gadre SR
J Phys Chem A; 2008 Jan; 112(2):312-21. PubMed ID: 18085757
[TBL] [Abstract][Full Text] [Related]
6. Intermolecular CH···O/N H-bonds in the biologically important pairs of natural nucleobases: a thorough quantum-chemical study.
Brovarets' OO; Yurenko YP; Hovorun DM
J Biomol Struct Dyn; 2014; 32(6):993-1022. PubMed ID: 23730732
[TBL] [Abstract][Full Text] [Related]
7. Ab initio study of hydrogen-bond formation between aliphatic and phenolic hydroxy groups and selected amino acid side chains.
Nagy PI; Erhardt PW
J Phys Chem A; 2008 May; 112(18):4342-54. PubMed ID: 18373368
[TBL] [Abstract][Full Text] [Related]
8. Intramolecular Hydrogen Bonds in Normal and Sterically Compressed
Hansen PE; Kamounah FS; Saeed BA; MacLachlan MJ; Spanget-Larsen J
Molecules; 2019 Dec; 24(24):. PubMed ID: 31835750
[TBL] [Abstract][Full Text] [Related]
9. Structures, stability and hydrogen bonding in inositol conformers.
Siddiqui N; Singh V; Deshmukh MM; Gurunath R
Phys Chem Chem Phys; 2015 Jul; 17(28):18514-23. PubMed ID: 26108975
[TBL] [Abstract][Full Text] [Related]
10. A new scheme for determining the intramolecular seven-membered ring N-H...O=C hydrogen-bonding energies of glycine and alanine peptides.
Wang CS; Zhang Y; Gao K; Yang ZZ
J Chem Phys; 2005 Jul; 123(2):24307. PubMed ID: 16050745
[TBL] [Abstract][Full Text] [Related]
11. Low energy isomers of (H2O)25 from a hierarchical method based on Monte Carlo temperature basin paving and molecular tailoring approaches benchmarked by MP2 calculations.
Sahu N; Gadre SR; Rakshit A; Bandyopadhyay P; Miliordos E; Xantheas SS
J Chem Phys; 2014 Oct; 141(16):164304. PubMed ID: 25362296
[TBL] [Abstract][Full Text] [Related]
12. Intramolecular hydrogen bond energy and cooperative interactions in α-, β-, and γ-cyclodextrin conformers.
Deshmukh MM; Bartolotti LJ; Gadre SR
J Comput Chem; 2011 Nov; 32(14):2996-3004. PubMed ID: 21793006
[TBL] [Abstract][Full Text] [Related]
13. Density functional theory study of the hydrogen bond interaction between lactones, lactams, and methanol.
El Firdoussi A; Esseffar M; Bouab W; Abboud JL; Mó O; Yáñez M; Ruasse MF
J Phys Chem A; 2005 Oct; 109(40):9141-8. PubMed ID: 16332023
[TBL] [Abstract][Full Text] [Related]
14. Estimation on the intramolecular 10-membered ring N-H...O=C hydrogen-bonding energies in glycine and alanine peptides.
Zhang Y; Wang CS
J Comput Chem; 2009 Jun; 30(8):1251-60. PubMed ID: 18991303
[TBL] [Abstract][Full Text] [Related]
15. Solid-state tautomerism in 2-carboxyindan-1,3-dione.
Enchev V; Angelova S; Rogojerov M; Monev V; Wawer I; Tkaczyk M; Kostova K
J Phys Chem A; 2011 Mar; 115(10):2026-34. PubMed ID: 21338100
[TBL] [Abstract][Full Text] [Related]
16. Intramolecular resonance-assisted hydrogen bonds: a theoretical description by means of atomic charges and charge fluxes.
Baranović G
Spectrochim Acta A Mol Biomol Spectrosc; 2014 Jan; 117():465-72. PubMed ID: 24013678
[TBL] [Abstract][Full Text] [Related]
17. Quantification of hydrogen bond energy based on equations using spectroscopic, structural, QTAIM-based, and NBO-based descriptors which calibrated by the molecular tailoring approach.
Afonin AV; Rusinska-Roszak D
J Mol Model; 2023 Dec; 30(1):18. PubMed ID: 38159168
[TBL] [Abstract][Full Text] [Related]
18. 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]
19. Synthesis, molecular structure and spectral analysis of ethyl 4-[(3,5-dinitrobenzoyl)-hydrazonomethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate: a combined experimental and quantum chemical approach.
Singh RN; Verma D; Kumar A; Baboo V
Spectrochim Acta A Mol Biomol Spectrosc; 2012 Mar; 88():60-71. PubMed ID: 22208959
[TBL] [Abstract][Full Text] [Related]
20. Intramolecular hydrogen bond energy in polyhydroxy systems: a critical comparison of molecular tailoring and isodesmic approaches.
Deshmukh MM; Suresh CH; Gadre SR
J Phys Chem A; 2007 Jul; 111(28):6472-80. PubMed ID: 17585844
[TBL] [Abstract][Full Text] [Related]
[Next] [New Search]