5068 related articles for article (PubMed ID: 18373368)
21. Estimated MP2 and CCSD(T) interaction energies of n-alkane dimers at the basis set limit: comparison of the methods of Helgaker et al. and Feller.
Tsuzuki S; Honda K; Uchimaru T; Mikami M
J Chem Phys; 2006 Mar; 124(11):114304. PubMed ID: 16555885
[TBL] [Abstract][Full Text] [Related]
22. Ab initio prediction of the gas- and solution-phase acidities of strong Brønsted acids: the calculation of pKa values less than -10.
Gutowski KE; Dixon DA
J Phys Chem A; 2006 Nov; 110(43):12044-54. PubMed ID: 17064194
[TBL] [Abstract][Full Text] [Related]
23. Basis set dependence of higher-order correlation effects in π-type interactions.
Carrell EJ; Thorne CM; Tschumper GS
J Chem Phys; 2012 Jan; 136(1):014103. PubMed ID: 22239765
[TBL] [Abstract][Full Text] [Related]
24. How short can the H...H intermolecular contact be? New findings that reveal the covalent nature of extremely strong interactions.
Grabowski SJ; Sokalski WA; Leszczynski J
J Phys Chem A; 2005 May; 109(19):4331-41. PubMed ID: 16833763
[TBL] [Abstract][Full Text] [Related]
25. Matrix Isolation and ab initio study of the noncovalent complexes between formamide and acetylene.
Mardyukov A; Sánchez-García E; Sander W
J Phys Chem A; 2009 Feb; 113(6):1086-95. PubMed ID: 19159242
[TBL] [Abstract][Full Text] [Related]
26. The amino group in adenine: MP2 and CCSD(T) complete basis set limit calculations of the planarization barrier and DFT/B3LYP study of the anharmonic frequencies of adenine.
Zierkiewicz W; Komorowski L; Michalska D; Cerny J; Hobza P
J Phys Chem B; 2008 Dec; 112(51):16734-40. PubMed ID: 19367910
[TBL] [Abstract][Full Text] [Related]
27. Complete basis set limit of Ab initio binding energies and geometrical parameters for various typical types of complexes.
Min SK; Lee EC; Lee HM; Kim DY; Kim D; Kim KS
J Comput Chem; 2008 Jun; 29(8):1208-21. PubMed ID: 18074343
[TBL] [Abstract][Full Text] [Related]
28. Benchmark theoretical study of the π-π binding energy in the benzene dimer.
Miliordos E; Aprà E; Xantheas SS
J Phys Chem A; 2014 Sep; 118(35):7568-78. PubMed ID: 24761749
[TBL] [Abstract][Full Text] [Related]
29. Computational study of noncovalent complexes between formamide and formic acid.
Sánchez-García E; Montero LA; Sander W
J Phys Chem A; 2006 Nov; 110(46):12613-22. PubMed ID: 17107112
[TBL] [Abstract][Full Text] [Related]
30. Quantum chemical calculations of the Cl- + CH3I --> CH3Cl + I- potential energy surface.
Zhang J; Lourderaj U; Addepalli SV; de Jong WA; Hase WL
J Phys Chem A; 2009 Mar; 113(10):1976-84. PubMed ID: 19115824
[TBL] [Abstract][Full Text] [Related]
31. On the nature of stabilization in weak, medium, and strong charge-transfer complexes: CCSD(T)/CBS and SAPT calculations.
Karthikeyan S; Sedlak R; Hobza P
J Phys Chem A; 2011 Sep; 115(34):9422-8. PubMed ID: 21375294
[TBL] [Abstract][Full Text] [Related]
32. Ab initio calculations on halogen-bonded complexes and comparison with density functional methods.
Lu YX; Zou JW; Fan JC; Zhao WN; Jiang YJ; Yu QS
J Comput Chem; 2009 Apr; 30(5):725-32. PubMed ID: 18727160
[TBL] [Abstract][Full Text] [Related]
33. Theoretical conformational analysis for neurotransmitters in the gas phase and in aqueous solution. Norepinephrine.
Nagy PI; Alagona G; Ghio C; Takács-Novák K
J Am Chem Soc; 2003 Mar; 125(9):2770-85. PubMed ID: 12603166
[TBL] [Abstract][Full Text] [Related]
34. Intermolecular potentials of the methane dimer calculated with Møller-Plesset perturbation theory and density functional theory.
Li AH; Chao SD
J Chem Phys; 2006 Sep; 125(9):094312. PubMed ID: 16965085
[TBL] [Abstract][Full Text] [Related]
35. Stabilization energies of the hydrogen-bonded and stacked structures of nucleic acid base pairs in the crystal geometries of CG, AT, and AC DNA steps and in the NMR geometry of the 5'-d(GCGAAGC)-3' hairpin: Complete basis set calculations at the MP2 and CCSD(T) levels.
Dabkowska I; Gonzalez HV; Jurecka P; Hobza P
J Phys Chem A; 2005 Feb; 109(6):1131-6. PubMed ID: 16833422
[TBL] [Abstract][Full Text] [Related]
36. Boryl substitution of acetaldehyde makes it an enol: inconsistency between Gn/CBS and ab initio/DFT data.
Balabin RM
J Phys Chem A; 2010 Mar; 114(10):3698-702. PubMed ID: 20155960
[TBL] [Abstract][Full Text] [Related]
37. The structure and binding energies of the van der Waals complexes of Ar and N2 with phenol and its cation, studied by high level ab initio and density functional theory calculations.
Vincent MA; Hillier IH; Morgado CA; Burton NA; Shan X
J Chem Phys; 2008 Jan; 128(4):044313. PubMed ID: 18247955
[TBL] [Abstract][Full Text] [Related]
38. Blue-shifting hydrogen bond in the benzene-benzene and benzene-naphthalene complexes.
Hermida-Ramón JM; Graña AM
J Comput Chem; 2007 Jan; 28(2):540-6. PubMed ID: 17186487
[TBL] [Abstract][Full Text] [Related]
39. Influence of a polar near-neighbor on incipient proton transfer in a strongly hydrogen bonded complex.
Hunt SW; Higgins KJ; Craddock MB; Brauer CS; Leopold KR
J Am Chem Soc; 2003 Nov; 125(45):13850-60. PubMed ID: 14599225
[TBL] [Abstract][Full Text] [Related]
40. On the interaction of aliphatic amines and ammonium ions with carboxylic acids in solution and in receptor pockets.
Nagy PI; Erhardt PW
J Phys Chem B; 2012 May; 116(18):5425-36. PubMed ID: 22510106
[TBL] [Abstract][Full Text] [Related]
[Previous] [Next] [New Search]
