Sequence and conformation effects on ionization potential and charge distribution of homo-nucleobase stacks using M06-2X hybrid density functional theory calculations (Q37572788)

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scientific article published on 13 April 2013

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English	Sequence and conformation effects on ionization potential and charge distribution of homo-nucleobase stacks using M06-2X hybrid density functional theory calculations	scientific article published on 13 April 2013

Statements

scholarly article

1 reference

Europe PubMed Central

PMC publication ID

21 August 2017

Sequence and conformation effects on ionization potential and charge distribution of homo-nucleobase stacks using M06-2X hybrid density functional theory calculations (English)

1 reference

Europe PubMed Central

PMC publication ID

21 August 2017

density functional theory

1 reference

based on heuristic

inferred from title

author name string

Marianne Rooman

1

1 reference

Europe PubMed Central

PMC publication ID

21 August 2017

René Wintjens

2

1 reference

Europe PubMed Central

PMC publication ID

21 August 2017

publication date

13 April 2013

1 reference

Europe PubMed Central

PMC publication ID

21 August 2017

Journal of Biomolecular Structure and Dynamics

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Europe PubMed Central

PMC publication ID

21 August 2017

32

1 reference

Europe PubMed Central

PMC publication ID

21 August 2017

4

1 reference

Europe PubMed Central

PMC publication ID

21 August 2017

532-545

1 reference

Europe PubMed Central

PMC publication ID

21 August 2017

The interplay of mutations and electronic properties in disease-related genes

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3919198

23 August 2017

Proton-coupled electron transfer in DNA on formation of radiation-produced ion radicals

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3919198

23 August 2017

DNA-mediated charge transport in redox sensing and signaling

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3919198

23 August 2017

Comparison of intrinsic stacking energies of ten unique dinucleotide steps in A-RNA and B-DNA duplexes. Can we determine correct order of stability by quantum-chemical calculations?

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3919198

23 August 2017

DNA in the material world: electrical properties and nano-applications

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3919198

23 August 2017

Nature and magnitude of aromatic stacking of nucleic acid bases

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3919198

23 August 2017

Biological contexts for DNA charge transport chemistry

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3919198

23 August 2017

Charge transport in DNA in solution: the role of polarons

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3919198

23 August 2017

Charge transport in DNA.

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3919198

23 August 2017

Long-distance electron transfer through DNA.

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3919198

23 August 2017

The Protein Data Bank

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3919198

23 August 2017

Long-distance charge transport in duplex DNA: the phonon-assisted polaron-like hopping mechanism

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3919198

23 August 2017

Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3919198

23 August 2017

Density-functional exchange-energy approximation with correct asymptotic behavior

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3919198

23 August 2017

Conduction-band-edge ionization thresholds of DNA components in aqueous solution

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3919198

23 August 2017

Elucidation of primary radiation damage in DNA through application of ab initio molecular orbital theory

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3919198

14 September 2017

The geometry of nucleic acids

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3919198

14 September 2017

Density Functional Theory Studies of the Extent of Hole Delocalization in One-Electron Oxidized Adenine and Guanine Base Stacks

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3919198

25 June 2018

Koopmans' springs to life

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3919198

25 June 2018

Solvent effects on ionization potentials of guanine runs and chemically modified guanine in duplex DNA: effect of electrostatic interaction and its reduction due to solvent

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3919198

25 June 2018

Direct simulation of electron transfer reactions in DNA radical cations

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3919198

25 June 2018

Sequence dependence of charge transport through DNA domains

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3919198

25 June 2018

Photoelectron spectroscopy of carbonyls. Ureas, uracils, and thymine 1,2.

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3919198

25 June 2018

Theoretical study of the tautomerism in the one-electron oxidized guanine-cytosine base pair.

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3919198

1 September 2018

The effect of pi-stacking, H-bonding, and electrostatic interactions on the ionization energies of nucleic acid bases: adenine-adenine, thymine-thymine and adenine-thymine dimers

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3919198

1 September 2018

Vertical ionization potentials of nucleobases in a fully solvated DNA environment

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3919198

1 September 2018

Excited states decay of the A-T DNA: A PCM/TD-DFT study in aqueous solution of the (9-methyl-adenine)(2).(1-methyl-thymine)(2) stacked tetramer

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3919198

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One-electron oxidation of DNA: mechanism and consequences

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3919198

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Direct observation of the hole protonation state and hole localization site in DNA-oligomers

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3919198

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Ionization energies of aqueous nucleic acids: photoelectron spectroscopy of pyrimidine nucleosides and ab initio calculations

1 reference

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Both intra- and interstrand charge-transfer excited states in aqueous B-DNA are present at energies comparable to, or just above, the (1)pipi* excitonic bright states

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3919198

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1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3919198

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The excited states of pi-stacked 9-methyladenine oligomers: a TD-DFT study in aqueous solution

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3919198

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CASSCF/CAS-PT2 study of hole transfer in stacked DNA nucleobases

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3919198

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Cation-pi/H-bond stair motifs at protein-DNA interfaces

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3919198

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Hole traps in DNA.

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3919198

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Charge migration in DNA: ion-gated transport

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3919198

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Spiers Memorial Lecture. On the hypothesis of cathodic protection of genes.

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3919198

1 September 2018

Oxidative DNA damage through long-range electron transfer

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3919198

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1 reference

https://api.crossref.org/works/10.1080%2F07391102.2013.783508

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1 reference

https://api.crossref.org/works/10.1080%2F07391102.2013.783508

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1 reference

https://api.crossref.org/works/10.1080%2F07391102.2013.783508

21 January 2018

Electronic Population Analysis on LCAO–MO Molecular Wave Functions. I

1 reference

https://api.crossref.org/works/10.1080%2F07391102.2013.783508

21 January 2018

New Developments in Molecular Orbital Theory

1 reference

https://api.crossref.org/works/10.1080%2F07391102.2013.783508

21 January 2018

A comparative analysis of Hartree-Fock and Kohn-Sham orbital energies

1 reference

https://api.crossref.org/works/10.1080%2F07391102.2013.783508

21 January 2018

Über die Zuordnung von Wellenfunktionen und Eigenwerten zu den Einzelnen Elektronen Eines Atoms

1 reference

https://api.crossref.org/works/10.1080%2F07391102.2013.783508

21 January 2018

Interplay between hydroxyl radical attack and H-bond stability in guanine–cytosine

1 reference

https://api.crossref.org/works/10.1080%2F07391102.2013.783508

21 January 2018

The M06 suite of density functionals for main group thermochemistry, thermochemical kinetics, noncovalent interactions, excited states, and transition elements: two new functionals and systematic testing of four M06-class functionals and 12 other fun

1 reference

https://api.crossref.org/works/10.1080%2F07391102.2013.783508

21 January 2018

How Good Is Koopmans' Approximation? G2(MP2) Study of the Vertical and Adiabatic Ionization Potentials of Some Small Molecules

1 reference

https://api.crossref.org/works/10.1080%2F07391102.2013.783508

21 January 2018

Double Proton Coupled Charge Transfer in DNA

1 reference

https://api.crossref.org/works/10.1080%2F07391102.2013.783508

21 January 2018

H-Bonded and Stacked DNA Base Pairs: Cytosine Dimer. An Ab Initio Second-Order Moeller-Plesset Study

1 reference

https://api.crossref.org/works/10.1080%2F07391102.2013.783508

21 January 2018

Bifurcated hydrogen bonds in DNA crystal structures. An ab initio quantum chemical study

1 reference

https://api.crossref.org/works/10.1080%2F07391102.2013.783508

21 January 2018

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1 reference

https://api.crossref.org/works/10.1080%2F07391102.2013.783508

21 January 2018

Nature of Nucleic Acid−Base Stacking: Nonempirical ab Initio and Empirical Potential Characterization of 10 Stacked Base Dimers. Comparison of Stacked and H-Bonded Base Pairs

1 reference

https://api.crossref.org/works/10.1080%2F07391102.2013.783508

21 January 2018

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1 reference

https://pubmed.ncbi.nlm.nih.gov/23582046

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

Effects of OH radical addition on proton transfer in the guanine-cytosine base pair

1 reference

https://pubmed.ncbi.nlm.nih.gov/23582046

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

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1 reference

https://pubmed.ncbi.nlm.nih.gov/23582046

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

Ab initio study of the ionization of the DNA bases: ionization potentials and excited states of the cations

1 reference

https://pubmed.ncbi.nlm.nih.gov/23582046

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based on heuristic

inferred from PubMed ID database lookup

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1 reference

https://pubmed.ncbi.nlm.nih.gov/23582046

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based on heuristic

inferred from PubMed ID database lookup

Solvent reorganization energy of hole transfer in DNA

1 reference

https://pubmed.ncbi.nlm.nih.gov/23582046

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based on heuristic

inferred from PubMed ID database lookup

Nucleotide conformations

1 reference

https://pubmed.ncbi.nlm.nih.gov/23582046

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based on heuristic

inferred from PubMed ID database lookup

Optimised parameters for A-DNA and B-DNA

1 reference

https://pubmed.ncbi.nlm.nih.gov/23582046

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based on heuristic

inferred from PubMed ID database lookup

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1 reference

https://pubmed.ncbi.nlm.nih.gov/23582046

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based on heuristic

inferred from PubMed ID database lookup

Energy landscape of an electron hole in hydrated DNA

1 reference

https://pubmed.ncbi.nlm.nih.gov/23582046

12 December 2020

based on heuristic

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Conformations Consistent with Charge Migration Observed in DNA and RNA X-ray Structures

1 reference

https://pubmed.ncbi.nlm.nih.gov/23582046

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1 reference

https://pubmed.ncbi.nlm.nih.gov/23582046

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based on heuristic

inferred from PubMed ID database lookup

Theoretical Determination of One-Electron Redox Potentials for DNA Bases, Base Pairs, and Stacks

1 reference

https://pubmed.ncbi.nlm.nih.gov/23582046

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Are radical cation states delocalized over GG and GGG hole traps in DNA?

1 reference

https://pubmed.ncbi.nlm.nih.gov/23582046

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Identifiers

10.1080/07391102.2013.783508

1 reference

Europe PubMed Central

PMC publication ID

21 August 2017

PMC publication ID

1 reference

Europe PubMed Central

PMC publication ID

21 August 2017

PubMed publication ID

1 reference

Europe PubMed Central

PMC publication ID

21 August 2017

ResearchGate publication ID

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