| Item Type | Name |
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Academic Article
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Stability of the valence anion of cytosine is governed by nucleobases sequence in the double stranded DNA pi-stack: A computational study.
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Academic Article
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Comprehensive analysis of DNA strand breaks at the guanosine site induced by low-energy electron attachment.
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Academic Article
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Low-energy-barrier proton transfer induced by electron attachment to the guanine...cytosine base pair.
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Academic Article
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Formation and hydrogen release of hydrazine bisborane: transfer vs. attachment of a borane.
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Academic Article
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Electron attachment-induced DNA single-strand breaks at the pyrimidine sites.
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Academic Article
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One-electron standard reduction potentials of nitroaromatic and cyclic nitramine explosives.
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Academic Article
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Calibration and applications of the ?MP2 method for calculating core electron binding energies.
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Academic Article
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Aromaticity in heterocyclic analogues of benzene: comprehensive analysis of structural aspects, electron delocalization and magnetic characteristics.
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Academic Article
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Interactions of electrons with bare and hydrated biomolecules: from nucleic acid bases to DNA segments.
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Academic Article
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Electron-induced degradation of 8-bromo-2'-deoxyadenosine 3',5'-diphosphate, a DNA radiosensitizing nucleotide.
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Academic Article
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Theoretical studies on interactions between low energy electrons and protein-DNA fragments: valence anions of AT-amino acids side chain complexes.
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Academic Article
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Low energy electron attachment to the adenosine site of DNA.
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Academic Article
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Electron attachment to the cytosine-centered DNA single strands: does base stacking matter?
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Academic Article
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Structural and electronic property responses to the arsenic/phosphorus exchange in GC-related DNA of the B-form.
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Academic Article
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Theoretical study of ionization and one-electron oxidation potentials of N-heterocyclic compounds.
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Academic Article
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Electron induced single strand break and cyclization: a DFT study on the radiosensitization mechanism of the nucleotide of 8-bromoguanine.
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Academic Article
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Photoinduced electron detachment and proton transfer: the proposal for alternative path of formation of triplet states of guanine (G) and cytosine (C) pair.
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Academic Article
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Electron interaction with phosphate cytidine oligomer dCpdC: base-centered radical anions and their electronic spectra.
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Academic Article
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Towards understanding mechanisms governing cytotoxicity of metal oxides nanoparticles: hints from nano-QSAR studies.
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Academic Article
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Reliable but Timesaving: In Search of an Efficient Quantum-chemical Method for the Description of Functional Fullerenes.
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Academic Article
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Electron interaction with a DNA duplex: dCpdC:dGpdG.
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Academic Article
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High-temperature thermoelectric transport behavior of the Al/?-Al2O3 interface: impact of electron and phonon scattering at nanoscale metal-ceramic contacts.
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Academic Article
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Genotoxicity induced by metal oxide nanoparticles: a weight of evidence study and effect of particle surface and electronic properties.
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Academic Article
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Localized basis orbitals: minimization of 2-electron integrals array and orthonormality of basis set.
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Academic Article
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Electronic properties, hydrogen bonding, stacking, and cation binding of DNA and RNA bases.
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Academic Article
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Electron density distribution in stacked benzene dimers: a new approach towards the estimation of stacking interaction energies.
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Academic Article
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Theoretical model of the aqua-copper [Cu(H2O)5]+ cation interactions with guanine.
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Academic Article
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Mechanism of action of anticancer titanocene derivatives: an insight from quantum chemical calculations.
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Academic Article
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Findings on the electron-attachment-induced abasic site in a DNA double helix.
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Academic Article
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The effect of electron detachment on the structure and properties of the chlorine-acetonitrile anionic complex.
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Academic Article
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H-bonding patterns in the platinated guanine-cytosine base pair and guanine-cytosine-guanine-cytosine base tetrad: an electron density deformation analysis and AIM study.
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Academic Article
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Reinvestigation of molecular structure and barrier to internal rotation of pyridinium N-phenolate betaine dye.
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Academic Article
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On the influence of microsolvation by argon atoms on the electron affinity properties of water dimer.
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Academic Article
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DNA strand breaks induced by near-zero-electronvolt electron attachment to pyrimidine nucleotides.
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Academic Article
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How short can the H...H intermolecular contact be? New findings that reveal the covalent nature of extremely strong interactions.
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Academic Article
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Electron attachment-induced DNA single strand breaks: C3'-O3' sigma-bond breaking of pyrimidine nucleotides predominates.
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Academic Article
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Barrier-free proton transfer in the valence anion of 2'-deoxyadenosine-5'-monophosphate. II. A computational study.
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Academic Article
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Exploration of density functional methods for one-electron reduction potential of nitrobenzenes.
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Academic Article
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Electron correlated ab initio study of amino group flexibility for improvement of molecular mechanics simulations on nucleic acid conformations and interactions.
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Academic Article
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Hydration-dependent structural deformation of guanine in the electronic singlet excited state.
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Academic Article
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Theoretical elucidation of conflicting experimental data on vertical ionization potentials of microhydrated thymine.
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Academic Article
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Structures and energetics of the cation-pi interactions of Li+, Na+, and K+ with cup-shaped molecules: effect of ring addition to benzene and cavity selectivity.
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Academic Article
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Molecular recognition at methyl methacrylate/n-butyl acrylate (MMA/nBA) monomer unit boundaries of phospholipids at p-MMA/nBA copolymer surfaces.
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Academic Article
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On the origin of the large electron correlation contribution to the hyperpolarizabilities of some diacetylene rare gas compounds.
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Concept
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Electron Transport
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Concept
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Electrons
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Concept
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Microscopy, Electron, Transmission
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Academic Article
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Practical Aspects of Computational Chemistry: An Overview of the Last Two Decades and Current Trends
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