346 related articles for article (PubMed ID: 23098075)
21. Electronic structure theory study of the F(-) + CH(3)I → FCH(3) + I(-) potential energy surface.
Zhang J; Hase WL
J Phys Chem A; 2010 Sep; 114(36):9635-43. PubMed ID: 20443540
[TBL] [Abstract][Full Text] [Related]
22. H-bonded clusters in the trimethylamine/water system: a matrix isolation and computational study.
Rozenberg M; Loewenschuss A; Nielsen CJ
J Phys Chem A; 2012 Apr; 116(16):4089-96. PubMed ID: 22489577
[TBL] [Abstract][Full Text] [Related]
23. Characteristics of antiaromatic ring pi multi-hydrogen bonds in (H2O)n-C4H4 (n = 1, 2) complexes.
Jing YQ; Li ZR; Wu D; Li Y; Wang BQ; Sun CC
J Phys Chem A; 2006 Jun; 110(23):7470-6. PubMed ID: 16759137
[TBL] [Abstract][Full Text] [Related]
24. Single-conformation ultraviolet and infrared spectroscopy of model synthetic foldamers: beta-peptides Ac-beta3-hPhe-beta3-hAla-NHMe and Ac-beta3-hAla-beta3-hPhe-NHMe.
Baquero EE; James WH; Choi SH; Gellman SH; Zwier TS
J Am Chem Soc; 2008 Apr; 130(14):4795-807. PubMed ID: 18345673
[TBL] [Abstract][Full Text] [Related]
25. Highly accurate CCSD(T) and DFT-SAPT stabilization energies of H-bonded and stacked structures of the uracil dimer.
Pitonák M; Riley KE; Neogrády P; Hobza P
Chemphyschem; 2008 Aug; 9(11):1636-44. PubMed ID: 18574830
[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. Energetics of hydroxybenzoic acids and of the corresponding carboxyphenoxyl radicals. Intramolecular hydrogen bonding in 2-hydroxybenzoic acid.
Pinto SS; Diogo HP; Guedes RC; Costa Cabral BJ; Minas da Piedade ME; Martinho Simões JA
J Phys Chem A; 2005 Oct; 109(42):9700-8. PubMed ID: 16866422
[TBL] [Abstract][Full Text] [Related]
28. Kinetic isotope effects for Cl + CH4 ⇌ HCl + CH3 calculated using ab initio semiclassical transition state theory.
Barker JR; Nguyen TL; Stanton JF
J Phys Chem A; 2012 Jun; 116(24):6408-19. PubMed ID: 22295940
[TBL] [Abstract][Full Text] [Related]
29. Intermolecular interaction between CO or CO2 and ethylene oxide or ethylene sulfide in a complex, investigated by Fourier transform microwave spectroscopy and ab initio calculations.
Kawashima Y; Sato A; Orita Y; Hirota E
J Phys Chem A; 2012 Feb; 116(4):1224-36. PubMed ID: 22206495
[TBL] [Abstract][Full Text] [Related]
30. Interaction in the ternary complexes of HNO3···HCl···H2O: a theoretical study on energetics, structure, and spectroscopy.
Balcı FM; Uras-Aytemiz N
J Phys Chem A; 2011 Jun; 115(23):5943-54. PubMed ID: 21410276
[TBL] [Abstract][Full Text] [Related]
31. Competition and interplay between σ-hole and π-hole interactions: a computational study of 1:1 and 1:2 complexes of nitryl halides (O2NX) with ammonia.
Solimannejad M; Ramezani V; Trujillo C; Alkorta I; Sánchez-Sanz G; Elguero J
J Phys Chem A; 2012 May; 116(21):5199-206. PubMed ID: 22506896
[TBL] [Abstract][Full Text] [Related]
32. Anharmonic zero point vibrational energies: tipping the scales in accurate thermochemistry calculations?
Pfeiffer F; Rauhut G; Feller D; Peterson KA
J Chem Phys; 2013 Jan; 138(4):044311. PubMed ID: 23387588
[TBL] [Abstract][Full Text] [Related]
33. Cis-cis and trans-perp HOONO: action spectroscopy and isomerization kinetics.
Fry JL; Nizkorodov SA; Okumura M; Roehl CM; Francisco JS; Wennberg PO
J Chem Phys; 2004 Jul; 121(3):1432-48. PubMed ID: 15260688
[TBL] [Abstract][Full Text] [Related]
34. Approximations to complete basis set-extrapolated, highly correlated non-covalent interaction energies.
Mackie ID; DiLabio GA
J Chem Phys; 2011 Oct; 135(13):134318. PubMed ID: 21992316
[TBL] [Abstract][Full Text] [Related]
35. In search of CS2(H2O)(n=1-4) clusters.
Kirschner KN; Hartt GM; Evans TM; Shields GC
J Chem Phys; 2007 Apr; 126(15):154320. PubMed ID: 17461639
[TBL] [Abstract][Full Text] [Related]
36. Ab initio and analytic intermolecular potentials for Ar-CH(3)OH.
Tasić U; Alexeev Y; Vayner G; Crawford TD; Windus TL; Hase WL
Phys Chem Chem Phys; 2006 Oct; 8(40):4678-84. PubMed ID: 17047766
[TBL] [Abstract][Full Text] [Related]
37. Theoretical characterization of the F(2)O(3) molecule by coupled-cluster methods.
Huang MJ; Watts JD
J Phys Chem A; 2010 Sep; 114(37):10197-201. PubMed ID: 20722435
[TBL] [Abstract][Full Text] [Related]
38. Study of the thymine molecule: equilibrium structure from joint analysis of gas-phase electron diffraction and microwave data and assignment of vibrational spectra using results of ab initio calculations.
Vogt N; Khaikin LS; Grikina OE; Rykov AN; Vogt J
J Phys Chem A; 2008 Aug; 112(33):7662-70. PubMed ID: 18665577
[TBL] [Abstract][Full Text] [Related]
39. Blue shifts and unusual intensity changes in the infrared spectra of the enflurane···acetone complexes: spectroscopic and theoretical studies.
Zierkiewicz W; Czarnik-Matusewicz B; Michalska D
J Phys Chem A; 2011 Oct; 115(41):11362-8. PubMed ID: 21913646
[TBL] [Abstract][Full Text] [Related]
40. Microwave spectrum, and conformational composition of (chloromethyl)phosphine (ClCH2PH2).
Møllendal H; Konovalov A; Guillemin JC
J Phys Chem A; 2010 Oct; 114(39):10612-8. PubMed ID: 20836524
[TBL] [Abstract][Full Text] [Related]
[Previous] [Next] [New Search]
