Density functional theory investigation of interaction of zigzag (7,0) single-walled carbon nanotube with Watson–Crick DNA base pairs

Chemical Physics Letters ◽

10.1016/j.cplett.2010.07.042 ◽

2010 ◽

Vol 496 (1-3) ◽

pp. 128-132 ◽

Author(s):

Manoj K. Shukla ◽

Madan Dubey ◽

Eugene Zakar ◽

Raju Namburu ◽

Jerzy Leszczynski

Keyword(s):

Density Functional Theory ◽

Carbon Nanotube ◽

Density Functional ◽

Functional Theory ◽

Single Walled Carbon Nanotube ◽

Single Walled Carbon ◽

Dna Base ◽

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Reply to “Comment on ‘Excited States of DNA Base Pairs Using Long-Range Corrected Time-Dependent Density Functional Theory’”

The Journal of Physical Chemistry A ◽

10.1021/jp908490z ◽

2009 ◽

Vol 113 (41) ◽

pp. 11095-11095 ◽

Author(s):

Lasse Jensen ◽

Niranjan Govind

Keyword(s):

Density Functional Theory ◽

Excited States ◽

Density Functional ◽

Time Dependent ◽

Functional Theory ◽

Dna Base ◽

Dna Base Pairs ◽

Dependent Density

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Hydrogen-Bonding Strengths in Pyrrolidinyl Peptide Nucleic Acid and DNA Base Pairs: A Density Functional Theory (DFT) Study

Biophysical Journal ◽

10.1016/j.bpj.2009.12.2109 ◽

2010 ◽

Vol 98 (3) ◽

pp. 391a

Author(s):

Chinapong Kritayakornupong ◽

Arthitaya Meeprasert ◽

Ladawan Leelasatiankun

Keyword(s):

Density Functional Theory ◽

Hydrogen Bonding ◽

Nucleic Acid ◽

Peptide Nucleic Acid ◽

Density Functional ◽

Dft Study ◽

Functional Theory ◽

Dna Base ◽

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Interaction Between Alanine and Single-Walled Carbon Nanotube: A Density Functional Theory Study

10.1063/1.3605850 ◽

2011 ◽

Author(s):

M. Rajarajeswari ◽

K. Iyakutti ◽

Y. Kawazoe ◽

Alka B. Garg ◽

R. Mittal ◽

...

Keyword(s):

Density Functional Theory ◽

Carbon Nanotube ◽

Density Functional ◽

Density Functional Theory Study ◽

Functional Theory ◽

Single Walled Carbon Nanotube ◽

Single Walled Carbon

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Density functional theory study of atomic oxygen, O2 and O3 adsorptions on the H-capped (5,0) single-walled carbon nanotube

Physica E Low-dimensional Systems and Nanostructures ◽

10.1016/j.physe.2009.02.022 ◽

2009 ◽

Vol 41 (8) ◽

pp. 1373-1378 ◽

Author(s):

Rabee Khorrampour ◽

Mehdi D. Esrafili ◽

Nasser L. Hadipour

Keyword(s):

Density Functional Theory ◽

Carbon Nanotube ◽

Density Functional ◽

Atomic Oxygen ◽

Density Functional Theory Study ◽

Functional Theory ◽

Single Walled Carbon Nanotube ◽

Single Walled Carbon

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Methane adsorption on single-walled carbon nanotube: a density functional theory model

Chemical Physics Letters ◽

10.1016/s0009-2614(01)01486-5 ◽

2002 ◽

Vol 352 (5-6) ◽

pp. 334-341 ◽

Author(s):

H. Tanaka ◽

M. El-Merraoui ◽

W.A. Steele ◽

K. Kaneko

Keyword(s):

Density Functional Theory ◽

Carbon Nanotube ◽

Density Functional ◽

Theory Model ◽

Methane Adsorption ◽

Functional Theory ◽

Single Walled Carbon Nanotube ◽

Single Walled Carbon

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Ab initio density functional theory investigation of electronic properties of semiconducting single-walled carbon nanotube bundles

Physica E Low-dimensional Systems and Nanostructures ◽

10.1016/j.physe.2008.04.006 ◽

2008 ◽

Vol 40 (10) ◽

pp. 3055-3059 ◽

Author(s):

Rostam Moradian ◽

Somayeh Behzad ◽

Sam Azadi

Keyword(s):

Density Functional Theory ◽

Carbon Nanotube ◽

Ab Initio ◽

Electronic Properties ◽

Density Functional ◽

Functional Theory ◽

Single Walled Carbon Nanotube ◽

Single Walled Carbon ◽

Nanotube Bundles

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B-DNA model systems in non-terran bio-solvents: implications for structure, stability and replication

Physical Chemistry Chemical Physics ◽

10.1039/c7cp01908d ◽

2017 ◽

Vol 19 (26) ◽

pp. 16969-16978 ◽

Author(s):

Trevor A. Hamlin ◽

Jordi Poater ◽

Célia Fonseca Guerra ◽

F. Matthias Bickelhaupt

Keyword(s):

Density Functional Theory ◽

Gas Phase ◽

Density Functional ◽

Model Systems ◽

Structure Stability ◽

Implicit Solvation ◽

Functional Theory ◽

Dna Base ◽

We have computationally analyzed a comprehensive series of Watson–Crick and mismatched B-DNA base pairs, in the gas phase and in several solvents, including toluene, chloroform, ammonia, methanol and water, using dispersion-corrected density functional theory and implicit solvation.

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Interaction Energy Contributions of H-Bonded and Stacked Structures of the AT and GC DNA Base Pairs from the Combined Density Functional Theory and Intermolecular Perturbation Theory Approach

Journal of the American Chemical Society ◽

10.1021/ja0633363 ◽

2006 ◽

Vol 128 (36) ◽

pp. 11730-11731 ◽

Author(s):

Andreas Hesselmann ◽

Georg Jansen ◽

Martin Schütz

Keyword(s):

Density Functional Theory ◽

Perturbation Theory ◽

Interaction Energy ◽

Density Functional ◽

Theory Approach ◽

Functional Theory ◽

Dna Base ◽

Dna Base Pairs ◽

Intermolecular Perturbation Theory

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Magnetic Properties of Single-Walled Carbon Nanotube Terminated by Si Atoms: A Density Functional Theory Study

Journal of Computational and Theoretical Nanoscience ◽

10.1166/jctn.2013.2738 ◽

2013 ◽

Vol 10 (3) ◽

pp. 587-590

Author(s):

Mahdi Sargolzaei ◽

Samara Keshavarz ◽

Mahdi Esmaeilzadeh

Keyword(s):

Density Functional Theory ◽

Magnetic Properties ◽

Carbon Nanotube ◽

Density Functional ◽

Density Functional Theory Study ◽

Functional Theory ◽

Single Walled Carbon Nanotube ◽

Single Walled Carbon

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Charge Localization in Stacked Radical Cation DNA Base Pairs and the Benzene Dimer Studied by Self-Interaction Corrected Density-Functional Theory

The Journal of Physical Chemistry A ◽

10.1021/jp063080n ◽

2007 ◽

Vol 111 (1) ◽

pp. 105-112 ◽

Author(s):

Yves A. Mantz ◽

Francesco Luigi Gervasio ◽

Teodoro Laino ◽

Michele Parrinello

Keyword(s):

Density Functional Theory ◽

Radical Cation ◽

Density Functional ◽

Functional Theory ◽

Charge Localization ◽

Dna Base ◽

Dna Base Pairs ◽

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