| Item Type | Name |
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Academic Article
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Theoretical studies on the intermolecular interactions of potentially primordial base-pair analogues.
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Academic Article
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Structure, bonding, and linear optical properties of a series of silver and gold nanorod clusters: DFT/TDDFT studies.
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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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The electronic spectra of the sandwich stacked PFBT: a theoretical study.
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Academic Article
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Application of quantum chemical approximations to environmental problems: prediction of water solubility for nitro compounds.
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Academic Article
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Theoretical study of formamide decomposition pathways.
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Academic Article
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Activation of the cisplatin and transplatin complexes in solution with constant pH and concentration of chloride anions; quantum chemical study.
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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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Predictions of Gibbs free energies for the adsorption of polyaromatic and nitroaromatic environmental contaminants on carbonaceous materials: efficient computational approach.
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Academic Article
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Computational study on C-H...p interactions of acetylene with benzene, 1,3,5-trifluorobenzene and coronene.
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Academic Article
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Nucleic acid bases in anionic 2'-deoxyribonucleotides: a DFT/B3LYP study of structures, relative stability, and proton affinities.
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Academic Article
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Theoretical study of the decomposition of formamide in the presence of water molecules.
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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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Low energy electron attachment to the adenosine site of DNA.
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Academic Article
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DFT M06-2X investigation of alkaline hydrolysis of nitroaromatic compounds.
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Academic Article
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The electronic spectra and the H-bonding pattern of the sulfur and selenium substituted guanines.
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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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Role of the multipolar electrostatic interaction energy components in strong and weak cation-p interactions.
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Academic Article
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From formamide to purine: a self-catalyzed reaction pathway provides a feasible mechanism for the entire process.
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Academic Article
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Detection of tautomer proportions of dimedone in solution: a new approach based on theoretical and FT-IR viewpoint.
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Academic Article
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Encapsulation and selectivity of sulfate with a furan-based hexaazamacrocyclic receptor in water.
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Academic Article
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In silico kinetics and mechanism of interaction of cis-2-butene-1,4-dial with 2'-deoxycytidine.
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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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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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Ab Initio Studies of Anatase TiO2 (101) Surface-supported Au8 Clusters.
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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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Structure and Binding Energy of Double-Stranded A-DNA Mini-helices: Quantum-Chemical Study.
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Academic Article
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A DFT-based QSAR study on inhibition of human dihydrofolate reductase.
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Academic Article
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d(A)3d(T)3 and d(G)3d(C)3 B-DNA mini-helixes: the DFT/M06-2x and DFT/B97-D3 comparison of geometrical and energetic characteristics.
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Academic Article
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QSPR modeling of optical rotation of amino acids using specific quantum chemical descriptors.
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Academic Article
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Hydrogen bonding and stacking of DNA bases: a review of quantum-chemical ab initio studies.
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Academic Article
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Tautomeric equilibria in 8-oxopurines: implications for mutagenicity.
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Academic Article
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Protonation of platinated adenine nucleobases. Gas phase vs condensed phase picture.
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Academic Article
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A quantum-dynamics study of the prototropic tautomerism of guanine and its contribution to spontaneous point mutations in Escherichia coli.
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Academic Article
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Charges of phosphate groups. A role in stabilization of 2'-deoxyribonucleotides. A DFT investigation.
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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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Intramolecular hydrogen bonds in canonical 2'-deoxyribonucleotides: an atoms in molecules study.
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Academic Article
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Rare tautomer hypothesis supported by theoretical studies: ab initio investigations of prototropic tautomerism in the N-methyl-p base.
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Academic Article
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Non-Watson-Crick base pairing in RNA. quantum chemical analysis of the cis Watson-Crick/sugar edge base pair family.
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Academic Article
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Sugar edge/sugar edge base pairs in RNA: stabilities and structures from quantum chemical calculations.
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Academic Article
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Comprehensive global energy minimum modeling of the sarin-serine adduct.
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Academic Article
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Aromaticity-controlled tautomerism and resonance-assisted hydrogen bonding in heterocyclic enaminone-iminoenol systems.
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Academic Article
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Nonplanar DNA base pairs.
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Academic Article
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Tautomerism of thioguanine. Experimental matrix isolation and theoretical quantum-mechanical studies.
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Academic Article
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An analysis of substituent effects in ethane derivatives: the quantum theory of atoms in molecules approach.
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Academic Article
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Theoretical study of mechanism of 2,3-dihydro-1,5-benzodiazepin-2-ones hydrazinolysis.
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Academic Article
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Structure and reactivity of TNT and related species: application of spectroscopic approaches and quantum-chemical approximations toward understanding transformation mechanisms.
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Academic Article
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Prediction of rate constants for radical degradation of aromatic pollutants in water matrix: a QSAR study.
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Academic Article
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Base-base and deoxyribose-base stacking interactions in B-DNA and Z-DNA: a quantum-chemical study.
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Academic Article
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Leading RNA tertiary interactions: structures, energies, and water insertion of A-minor and P-interactions. A quantum chemical view.
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Concept
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Quantum Theory
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