Adiabatic Electron Affinities of the Polyhydrated Adenine−Thymine Base Pair: A Density Functional Study

The Journal of Physical Chemistry A ◽

10.1021/jp0456178 ◽

2005 ◽

Vol 109 (17) ◽

pp. 3971-3979 ◽

Author(s):

Anil Kumar ◽

P. C. Mishra ◽

Sándor Suhai

Keyword(s):

Base Pair ◽

Density Functional ◽

Functional Study ◽

Electron Affinities ◽

Density Functional Study ◽

Adenine Thymine

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Density Functional Study toward Understanding Dehydrogenation of the Adenine−Thymine Base Pair and Its Anion

The Journal of Physical Chemistry A ◽

10.1021/jp0686137 ◽

2007 ◽

Vol 111 (20) ◽

pp. 4384-4390 ◽

Author(s):

Hujun Xie ◽

Fei Xia ◽

Zexing Cao

Keyword(s):

Base Pair ◽

Density Functional ◽

Functional Study ◽

Density Functional Study ◽

Adenine Thymine

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Substituent effect of large conjugate groups on the DNA base pair derivatives: Density functional study

International Journal of Quantum Chemistry ◽

10.1002/qua.20602 ◽

2005 ◽

Vol 104 (1) ◽

pp. 79-86 ◽

Author(s):

Fancui Meng ◽

Huanjie Wang ◽

Weiren Xu ◽

Chengbu Liu

Keyword(s):

Base Pair ◽

Substituent Effect ◽

Density Functional ◽

Functional Study ◽

Density Functional Study ◽

Dna Base ◽

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Understanding hydrogenation of the adenine-thymine base pairs and their anions: A density functional study

International Journal of Quantum Chemistry ◽

10.1002/qua.22945 ◽

2011 ◽

Vol 112 (2) ◽

pp. 609-618 ◽

Author(s):

Hujun Xie ◽

Tingting Sun ◽

Qunfang Lei ◽

Wenjun Fang

Keyword(s):

Density Functional ◽

Functional Study ◽

Density Functional Study ◽

Adenine Thymine

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A density functional study of the ionisation potentials and electron affinities of small NixSn clusters with x=1–4

Computational Materials Science ◽

10.1016/s0927-0256(02)00240-9 ◽

2002 ◽

Vol 25 (3) ◽

pp. 363-370 ◽

Author(s):

M Finetti ◽

E.E Ottavianelli ◽

R Pis Diez ◽

A.H Jubert

Keyword(s):

Density Functional ◽

Functional Study ◽

Electron Affinities ◽

Density Functional Study

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Attacking mechanism of hydroxyl radical to DNA base-pair: density functional study in vacuum and in water

Journal of Biomolecular Structure and Dynamics ◽

10.1080/07391102.2013.864572 ◽

2014 ◽

Vol 33 (1) ◽

pp. 158-166 ◽

Author(s):

Eisuke Shimizu ◽

Yuki Tokuyama ◽

Naoko Okutsu ◽

Kazuya Nomura ◽

Victor I. Danilov ◽

...

Keyword(s):

Hydroxyl Radical ◽

Base Pair ◽

Density Functional ◽

Functional Study ◽

Density Functional Study ◽

Dna Base ◽

Pair Density ◽

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Density functional study of atomic electron affinities using a nonlocal exchange and a local correlation functional

International Journal of Quantum Chemistry ◽

10.1002/(sici)1097-461x(1997)61:2<253::aid-qua7>3.0.co;2-v ◽

1997 ◽

Vol 61 (2) ◽

pp. 253-261 ◽

Author(s):

N. A. Cordero ◽

J. A. Alonso

Keyword(s):

Density Functional ◽

Atomic Electron ◽

Functional Study ◽

Electron Affinities ◽

Local Correlation ◽

Density Functional Study

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Density functional study of endohedral complexes M@C60 (M=Li, Na, K, Be, Mg, Ca, La, B, Al): Electronic properties, ionization potentials, and electron affinities

The Journal of Chemical Physics ◽

10.1063/1.475783 ◽

1998 ◽

Vol 108 (9) ◽

pp. 3498-3503 ◽

Author(s):

Ewa Brocl/awik ◽

Andrzej Eilmes

Keyword(s):

Electronic Properties ◽

Density Functional ◽

Ionization Potentials ◽

Functional Study ◽

Electron Affinities ◽

Density Functional Study ◽

Endohedral Complexes

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Microhydration of the Guanine−Cytosine (GC) Base Pair in the Neutral and Anionic Radical States: A Density Functional Study

The Journal of Physical Chemistry B ◽

10.1021/jp710957p ◽

2008 ◽

Vol 112 (16) ◽

pp. 5189-5198 ◽

Author(s):

Anil Kumar ◽

Michael D. Sevilla ◽

Sándor Suhai

Keyword(s):

Base Pair ◽

Density Functional ◽

Functional Study ◽

Density Functional Study ◽

Anionic Radical

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Density functional study of the ionization potentials and electron affinities of small Nin clusters with n=2–6 and 8

Computational Materials Science ◽

10.1016/j.commatsci.2004.03.018 ◽

2004 ◽

Vol 31 (3-4) ◽

pp. 292-298 ◽

Author(s):

M.C. Michelini ◽

R. Pis Diez ◽

A.H. Jubert

Keyword(s):

Density Functional ◽

Ionization Potentials ◽

Functional Study ◽

Electron Affinities ◽

Density Functional Study

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Combinedab initio and density functional study of ring chain tautomerism in benzofurazan-1-oxide

Journal of Computational Chemistry ◽

10.1002/jcc.5 ◽

1996 ◽

Vol 17 (16) ◽

pp. 1848-1856 ◽

Author(s):

Guntram Rauhut

Keyword(s):

Density Functional ◽

Functional Study ◽

Density Functional Study

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