Format
Items per page
Sort by

Send to:

Choose Destination

Links from PubMed

Items: 1 to 20 of 727

1.

Probing the effects of heterogeneity on delocalized pi...pi interaction energies.

Bates DM, Anderson JA, Oloyede P, Tschumper GS.

Phys Chem Chem Phys. 2008 May 21;10(19):2775-9. doi: 10.1039/b718720c. Epub 2008 Apr 9.

PMID:
18464993
2.

Toward true DNA base-stacking energies: MP2, CCSD(T), and complete basis set calculations.

Hobza P, Sponer J.

J Am Chem Soc. 2002 Oct 2;124(39):11802-8.

PMID:
12296748
3.

Basis set dependence of higher-order correlation effects in π-type interactions.

Carrell EJ, Thorne CM, Tschumper GS.

J Chem Phys. 2012 Jan 7;136(1):014103. doi: 10.1063/1.3671950.

PMID:
22239765
5.

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 4;118(35):7568-78. doi: 10.1021/jp5024235. Epub 2014 May 5.

PMID:
24761749
6.

Reliable structures and energetics for two new delocalized pi...pi prototypes: cyanogen dimer and diacetylene dimer.

Hopkins BW, Elsohly AM, Tschumper GS.

Phys Chem Chem Phys. 2007 Apr 7;9(13):1550-8. Epub 2007 Feb 7.

PMID:
17429548
7.

CCSD(T) complete basis set limit relative energies for low-lying water hexamer structures.

Bates DM, Tschumper GS.

J Phys Chem A. 2009 Apr 16;113(15):3555-9. doi: 10.1021/jp8105919.

PMID:
19354314
8.

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 4;9(11):1636-44. doi: 10.1002/cphc.200800286.

PMID:
18574830
9.

Stabilisation energy of C(6)H(6)...C(6)X(6) (X = F, Cl, Br, I, CN) complexes: complete basis set limit calculations at MP2 and CCSD(T) levels.

Pluhácková K, Jurecka P, Hobza P.

Phys Chem Chem Phys. 2007 Feb 14;9(6):755-60. Epub 2006 Dec 19.

PMID:
17268688
10.

Probing phenylalanine/adenine pi-stacking interactions in protein complexes with explicitly correlated and CCSD(T) computations.

Copeland KL, Anderson JA, Farley AR, Cox JR, Tschumper GS.

J Phys Chem B. 2008 Nov 13;112(45):14291-5. doi: 10.1021/jp805528v. Epub 2008 Oct 16.

PMID:
18922031
11.

Performance of spin-component-scaled Møller-Plesset theory (SCS-MP2) for potential energy curves of noncovalent interactions.

Takatani T, David Sherrill C.

Phys Chem Chem Phys. 2007 Dec 14;9(46):6106-14. doi: 10.1039/b709669k. Epub 2007 Oct 11.

PMID:
18167585
12.
13.

Approximations to complete basis set-extrapolated, highly correlated non-covalent interaction energies.

Mackie ID, DiLabio GA.

J Chem Phys. 2011 Oct 7;135(13):134318. doi: 10.1063/1.3643839.

PMID:
21992316
14.

Accurately characterizing the pi-pi interaction energies of indole-benzene complexes.

Geng Y, Takatani T, Hohenstein EG, Sherrill CD.

J Phys Chem A. 2010 Mar 18;114(10):3576-82. doi: 10.1021/jp9099495.

PMID:
20175508
15.
16.
17.
18.

Ab initio and density functional theory reinvestigation of gas-phase sulfuric acid monohydrate and ammonium hydrogen sulfate.

Kurtén T, Sundberg MR, Vehkamäki H, Noppel M, Blomqvist J, Kulmala M.

J Phys Chem A. 2006 Jun 8;110(22):7178-88.

PMID:
16737269
19.

Extrapolating MP2 and CCSD explicitly correlated correlation energies to the complete basis set limit with first and second row correlation consistent basis sets.

Hill JG, Peterson KA, Knizia G, Werner HJ.

J Chem Phys. 2009 Nov 21;131(19):194105. doi: 10.1063/1.3265857.

PMID:
19929044
20.

Scope and limitations of the SCS-MP2 method for stacking and hydrogen bonding interactions.

Bachorz RA, Bischoff FA, Höfener S, Klopper W, Ottiger P, Leist R, Frey JA, Leutwyler S.

Phys Chem Chem Phys. 2008 May 21;10(19):2758-66. doi: 10.1039/b718494h. Epub 2008 Feb 18.

PMID:
18464991
Format
Items per page
Sort by

Send to:

Choose Destination

Supplemental Content

Write to the Help Desk