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Items: 1 to 20 of 241

1.

Non-covalent interactions: complexes of guanidinium with DNA and RNA nucleobases.

Blanco F, Kelly B, Sánchez-Sanz G, Trujillo C, Alkorta I, Elguero J, Rozas I.

J Phys Chem B. 2013 Oct 3;117(39):11608-16. doi: 10.1021/jp407339v. Epub 2013 Sep 19.

PMID:
23992551
2.

A Study of π-π Stacking Interactions and Aromaticity in Polycyclic Aromatic Hydrocarbon/Nucleobase Complexes.

Trujillo C, Sánchez-Sanz G.

Chemphyschem. 2016 Feb 3;17(3):395-405. doi: 10.1002/cphc.201501019. Epub 2015 Dec 23.

PMID:
26663678
3.

Calculations of pKa's and redox potentials of nucleobases with explicit waters and polarizable continuum solvation.

Thapa B, Schlegel HB.

J Phys Chem A. 2015 May 28;119(21):5134-44. doi: 10.1021/jp5088866. Epub 2014 Oct 20.

PMID:
25291241
4.

Aromatic Amino Acids-Guanidinium Complexes through Cation-π Interactions.

Trujillo C, Rodriguez-Sanz AA, Rozas I.

Molecules. 2015 May 20;20(5):9214-28. doi: 10.3390/molecules20059214.

5.

Adsorption of DNA/RNA nucleobases on hexagonal boron nitride sheet: an ab initio study.

Lin Q, Zou X, Zhou G, Liu R, Wu J, Li J, Duan W.

Phys Chem Chem Phys. 2011 Jul 14;13(26):12225-30. doi: 10.1039/c1cp20783k. Epub 2011 Jun 3.

PMID:
21637870
7.

On the aromatic character of the heterocyclic bases of DNA and RNA.

Cyrański MK, Gilski M, Jaskólski M, Krygowski TM.

J Org Chem. 2003 Oct 31;68(22):8607-13.

PMID:
14575493
8.

π- vs σ-radical states of one-electron-oxidized DNA/RNA bases: a density functional theory study.

Kumar A, Sevilla MD.

J Phys Chem B. 2013 Oct 3;117(39):11623-32. doi: 10.1021/jp407897n. Epub 2013 Sep 19.

9.

Excited states behavior of nucleobases in solution: insights from computational studies.

Improta R, Barone V.

Top Curr Chem. 2015;355:329-57. doi: 10.1007/128_2013_524. Review.

PMID:
24647839
10.

Complete-active-space second-order perturbation theory (CASPT2//CASSCF) study of the dissociative electron attachment in canonical DNA nucleobases caused by low-energy electrons (0-3 eV).

Francés-Monerris A, Segarra-Martí J, Merchán M, Roca-Sanjuán D.

J Chem Phys. 2015 Dec 7;143(21):215101. doi: 10.1063/1.4936574.

PMID:
26646889
11.

Ab initio determination of the ionization potentials of DNA and RNA nucleobases.

Roca-Sanjuán D, Rubio M, Merchán M, Serrano-Andrés L.

J Chem Phys. 2006 Aug 28;125(8):084302.

PMID:
16965007
12.

Nucleobases as supramolecular motifs.

Sivakova S, Rowan SJ.

Chem Soc Rev. 2005 Jan;34(1):9-21. Epub 2004 Dec 6. Review.

PMID:
15643486
13.

Coupling between hydrogen atoms transfer and stacking interaction in adenine-thymine/guanine-cytosine complexes: a theoretical study.

Villani G.

J Phys Chem B. 2014 May 22;118(20):5439-52. doi: 10.1021/jp502792r. Epub 2014 May 9.

PMID:
24813562
14.

Quantum-chemical study of interactions of trans-resveratrol with guanine-thymine dinucleotide and DNA-nucleobases.

Mikulski D, Szeląg M, Molski M.

J Mol Model. 2011 Dec;17(12):3085-102. doi: 10.1007/s00894-011-0999-2. Epub 2011 Mar 1.

PMID:
21360171
15.

Double-proton transfer in adenine-thymine and guanine-cytosine base pairs. A post-Hartree-Fock ab initio study.

Gorb L, Podolyan Y, Dziekonski P, Sokalski WA, Leszczynski J.

J Am Chem Soc. 2004 Aug 18;126(32):10119-29.

PMID:
15303888
16.

Electronic splitting in the excited states of DNA base homodimers and -trimers: an evaluation of short-range and Coulombic interactions.

Nachtigallová D, Hobza P, Ritze HH.

Phys Chem Chem Phys. 2008 Oct 1;10(37):5689-97. doi: 10.1039/b806323k. Epub 2008 Jul 30.

PMID:
18956103
17.

The nature of the adsorption of nucleobases on the gold [111] surface.

Piana S, Bilic A.

J Phys Chem B. 2006 Nov 23;110(46):23467-71.

PMID:
17107199
18.
19.

Calculated pK(a)'s of the DNA base radical ions.

Close DM.

J Phys Chem A. 2013 Jan 17;117(2):473-80. doi: 10.1021/jp310049b. Epub 2013 Jan 2.

PMID:
23282368
20.

Hydrogen-bonded trimers of DNA bases and their interaction with metal cations: ab initio quantum-chemical and empirical potential study.

Sponer J, Burda JV, Mejzlík P, Leszczynski J, Hobza P.

J Biomol Struct Dyn. 1997 Apr;14(5):613-28.

PMID:
9130083

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