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.
99 related articles for article (PubMed ID: 21932861)
21. Dimers of formic acid, acetic acid, formamide and pyrrole-2-carboxylic acid: an ab initio study. Gora RW; Grabowski SJ; Leszczynski J J Phys Chem A; 2005 Jul; 109(29):6397-405. PubMed ID: 16833984 [TBL] [Abstract][Full Text] [Related]
22. The possible covalent nature of N-H...O hydrogen bonds in formamide dimer and related systems: an ab initio study. Grabowski SJ; Sokalski WA; Leszczynski J J Phys Chem A; 2006 Apr; 110(14):4772-9. PubMed ID: 16599445 [TBL] [Abstract][Full Text] [Related]
25. Structure, energetics, and reactivity of boric acid nanotubes: a molecular tailoring approach. Elango M; Subramanian V; Rahalkar AP; Gadre SR; Sathyamurthy N J Phys Chem A; 2008 Aug; 112(33):7699-704. PubMed ID: 18652434 [TBL] [Abstract][Full Text] [Related]
26. One-electron electron-molecule potentials consistent with ab initio Møller-Plesset theory. Simons J J Phys Chem A; 2010 Aug; 114(33):8631-43. PubMed ID: 20380369 [TBL] [Abstract][Full Text] [Related]
27. Molecular tailoring approach for geometry optimization of large molecules: energy evaluation and parallelization strategies. Ganesh V; Dongare RK; Balanarayan P; Gadre SR J Chem Phys; 2006 Sep; 125(10):104109. PubMed ID: 16999517 [TBL] [Abstract][Full Text] [Related]
28. Molecular cluster building algorithm: electrostatic guidelines and molecular tailoring approach. Yeole SD; Gadre SR J Chem Phys; 2011 Feb; 134(8):084111. PubMed ID: 21361531 [TBL] [Abstract][Full Text] [Related]
29. Reaction path potential for complex systems derived from combined ab initio quantum mechanical and molecular mechanical calculations. Lu Z; Yang W J Chem Phys; 2004 Jul; 121(1):89-100. PubMed ID: 15260525 [TBL] [Abstract][Full Text] [Related]
30. Hybrid correlation models based on active-space partitioning: seeking accurate O(N5) ab initio methods for bond breaking. Bochevarov AD; Temelso B; Sherrill CD J Chem Phys; 2006 Aug; 125(5):054109. PubMed ID: 16942205 [TBL] [Abstract][Full Text] [Related]
31. Origin of the attraction in aliphatic C-H/pi interactions: infrared spectroscopic and theoretical characterization of gas-phase clusters of aromatics with methane. Morita S; Fujii A; Mikami N; Tsuzuki S J Phys Chem A; 2006 Sep; 110(36):10583-90. PubMed ID: 16956240 [TBL] [Abstract][Full Text] [Related]
32. An ab initio investigation on (CO2)n and CO2(Ar)m clusters: geometries and IR spectra. Jose KV; Gadre SR J Chem Phys; 2008 Mar; 128(12):124310. PubMed ID: 18376922 [TBL] [Abstract][Full Text] [Related]
33. Accurately reproducing ab initio electrostatic potentials with multipoles and fragmentation. Le HA; Lee AM; Bettens RP J Phys Chem A; 2009 Oct; 113(39):10527-33. PubMed ID: 19775172 [TBL] [Abstract][Full Text] [Related]
35. Electrostatic Topographical Viewpoint of π-Conjugation and Aromaticity of Hydrocarbons. Anjalikrishna PK; Suresh CH; Gadre SR J Phys Chem A; 2019 Nov; 123(46):10139-10151. PubMed ID: 31647654 [TBL] [Abstract][Full Text] [Related]
36. Microsolvation of methyl hydrogen peroxide: ab initio quantum chemical approach. Kulkarni AD; Rai D; Bartolotti LJ; Pathak RK J Chem Phys; 2009 Aug; 131(5):054310. PubMed ID: 19673565 [TBL] [Abstract][Full Text] [Related]
37. WebMTA: a web-interface for ab initio geometry optimization of large molecules using molecular tailoring approach. Kavathekar R; Khire S; Ganesh V; Rahalkar AP; Gadre SR J Comput Chem; 2009 May; 30(7):1167-73. PubMed ID: 18942724 [TBL] [Abstract][Full Text] [Related]
38. Ab initio studies on the mechanism of the size-dependent hydrogen-loss reaction in Mg+(H2O)n. Siu CK; Liu ZF Chemistry; 2002 Jul; 8(14):3177-86. PubMed ID: 12203347 [TBL] [Abstract][Full Text] [Related]
39. H·(H2O)n clusters: microsolvation of the hydrogen atom via molecular ab initio gradient embedded genetic algorithm (GEGA). Alexandrova AN J Phys Chem A; 2010 Dec; 114(48):12591-9. PubMed ID: 21077611 [TBL] [Abstract][Full Text] [Related]
40. Theoretical thermodynamics for large molecules: walking the thin line between accuracy and computational cost. Schwabe T; Grimme S Acc Chem Res; 2008 Apr; 41(4):569-79. PubMed ID: 18324790 [TBL] [Abstract][Full Text] [Related] [Previous] [Next] [New Search]