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Academic Article
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Dependence of deformability of geometries and characteristics of intramolecular hydrogen bonds in canonical 2'-deoxyribonucleotides on DNA conformations.
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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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The electronic spectra of the sandwich stacked PFBT: a theoretical study.
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Academic Article
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New QSPR equations for prediction of aqueous solubility for military compounds.
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Academic Article
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Hydration of nucleic acid bases: a Car-Parrinello molecular dynamics approach.
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Academic Article
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Ethanolysis of N-substituted norbornane epoxyimides: discovery of diverse pathways depending on substituent's character.
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Academic Article
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Exploring a reaction mechanism for acetato ligand replacement in paddlewheel tetrakisacetatodirhodium (II,II) complex by ammonia: computational density functional theory study.
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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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CORAL: QSPR model of water solubility based on local and global SMILES attributes.
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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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Theoretical study of ionization and one-electron oxidation potentials of N-heterocyclic compounds.
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Academic Article
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Hydrazinolysis of 3-R-[1,2,4]triazino[2,3-c]quinazolin-2-ones. Synthetic and theoretical aspects.
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Academic Article
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Homodimers of cytosine and 1-methylcytosine. A DFT study of geometry, relative stability and H-NMR shifts in gas-phase and selected solvents.
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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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Modeling the intermolecular interactions: molecular structure of N-3-hydroxyphenyl-4-methoxybenzamide.
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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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Reduction of aflatoxin B1 to aflatoxicol: a comprehensive DFT study provides clues to its toxicity.
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Academic Article
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Experimental and theoretical studies on halide binding with a p-xylyl-based azamacrocycle.
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Academic Article
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Are the reduction and oxidation properties of nitrocompounds dissolved in water different from those produced when adsorbed on a silica surface? A DFT M05-2X computational study.
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Academic Article
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The Monte Carlo method based on eclectic data as an efficient tool for predictions of endpoints for nanomaterials - two examples of application.
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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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QSPR Prediction of Lipophilicity for Organic Compounds Using Random Forest Technique on the Basis of Simplex Representation of Molecular Structure.
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Academic Article
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Nano-QSAR: Model of mutagenicity of fullerene as a mathematical function of different conditions.
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Academic Article
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Remarkable hexafunctional anion receptor with operational urea-based inner cleft and thiourea-based outer cleft: Novel design with high-efficiency for sulfate binding.
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Academic Article
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Theoretical investigation of the molecular structure of the pi kappa DNA base pair.
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Academic Article
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Multiple e-Pharmacophore modeling to identify a single molecule that could target both streptomycin and paromomycin binding sites for 30S ribosomal subunit inhibition.
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Academic Article
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Hydrogen-bonded trimers of DNA bases and their interaction with metal cations: ab initio quantum-chemical and empirical potential study.
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Academic Article
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Metal ions in non-complementary DNA base pairs: an ab initio study of Cu(I), Ag(I), and Au(I) complexes with the cytosine-adenine base pair.
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Academic Article
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Theoretical ab initio study of the effects of methylation on structure and stability of G:C Watson-Crick base pair.
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Academic Article
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Molecular structure and properties of protonated and methylated derivatives of cytosine.
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Academic Article
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Activation barriers and rate constants for hydration of platinum and palladium square-planar complexes: an ab initio study.
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Academic Article
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Molecular structure and vibrational raman and infrared spectra of bromochlorofluoromethane and its silicon and germanium analogs: quantum-mechanical DFT and MP2 calculations.
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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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Spectroscopic characteristics of the micro-environmentally induced H-bond transformation in anil-type species: experimental and theoretical study.
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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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Physical nature of ethidium and proflavine interactions with nucleic acid bases in the intercalation plane.
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Academic Article
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Near-UV resonant two-photon ionization spectroscopy of gas phase guanine: evidence for the observation of three rare tautomers.
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Academic Article
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Theoretical studies of symmetric five-membered heterocycle derivatives of carbazole and fluorene: precursors of conducting polymers.
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Academic Article
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The performance of the new 6-31G(##) basis set: molecular structures and vibrational frequencies of transition metal carbonyls.
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Academic Article
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Heterocyclic analogues of cyclohexene: theoretical studies of the molecular structures and ring-inversion processes.
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Academic Article
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Determination of redox potentials for the Watson-Crick base pairs, DNA nucleosides, and relevant nucleoside analogues.
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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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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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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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Aromaticity-controlled tautomerism and resonance-assisted hydrogen bonding in heterocyclic enaminone-iminoenol systems.
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Academic Article
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Formation of a beta-pyrimidine nucleoside by a free pyrimidine base and ribose in a plausible prebiotic reaction.
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Academic Article
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Electronic spectra, excited state structures and interactions of nucleic acid bases and base assemblies: a review.
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Academic Article
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Theoretical studies on the mechanism of C-P bond cleavage of a model alpha-aminophosphonate in acidic condition.
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Academic Article
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Molecular modelling and QSAR analysis of the estrogenic activity of terpenoids isolated from Ferula plants.
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Academic Article
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Tautomeric equilibrium, stability, and hydrogen bonding in 2'-deoxyguanosine monophosphate complexed with Mg2+.
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Academic Article
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Theoretical study of hydrated copper(II) interactions with guanine: a computational density functional theory study.
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Academic Article
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Theoretical study on the factors controlling the stability of the borate complexes of ribose, arabinose, lyxose, and xylose.
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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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Ab initio kinetic simulation of gas-phase experiments: tautomerization of cytosine and guanine.
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Academic Article
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Light-induced cytotoxicity of 16 polycyclic aromatic hydrocarbons on the US EPA priority pollutant list in human skin HaCaT keratinocytes: relationship between phototoxicity and excited state properties.
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Academic Article
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Systematic effect of benzo-annelation on oxo-hydroxy tautomerism of heterocyclic compounds. Experimental matrix-isolation and theoretical study.
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Academic Article
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Application of quantum-chemical approximations to environmental problems: Prediction of physical and chemical properties of TNT and related species.
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Academic Article
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Aconitum and Delphinium sp. alkaloids as antagonist modulators of voltage-gated Na+ channels. AM1/DFT electronic structure investigations and QSAR studies.
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Academic Article
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The effects of characteristics of substituents on toxicity of the nitroaromatics: HiT QSAR study.
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Concept
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Molecular Structure
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Academic Article
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Struct Chem
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