Item Type | Name |
Academic Article
|
Dependence of deformability of geometries and characteristics of intramolecular hydrogen bonds in canonical 2'-deoxyribonucleotides on DNA conformations.
|
Academic Article
|
Theoretical studies on the intermolecular interactions of potentially primordial base-pair analogues.
|
Academic Article
|
Structure, bonding, and linear optical properties of a series of silver and gold nanorod clusters: DFT/TDDFT studies.
|
Academic Article
|
The electronic spectra of the sandwich stacked PFBT: a theoretical study.
|
Academic Article
|
New QSPR equations for prediction of aqueous solubility for military compounds.
|
Academic Article
|
Hydration of nucleic acid bases: a Car-Parrinello molecular dynamics approach.
|
Academic Article
|
Ethanolysis of N-substituted norbornane epoxyimides: discovery of diverse pathways depending on substituent's character.
|
Academic Article
|
Exploring a reaction mechanism for acetato ligand replacement in paddlewheel tetrakisacetatodirhodium (II,II) complex by ammonia: computational density functional theory study.
|
Academic Article
|
Aromaticity in heterocyclic analogues of benzene: comprehensive analysis of structural aspects, electron delocalization and magnetic characteristics.
|
Academic Article
|
CORAL: QSPR model of water solubility based on local and global SMILES attributes.
|
Academic Article
|
Theoretical studies on interactions between low energy electrons and protein-DNA fragments: valence anions of AT-amino acids side chain complexes.
|
Academic Article
|
Theoretical study of ionization and one-electron oxidation potentials of N-heterocyclic compounds.
|
Academic Article
|
Hydrazinolysis of 3-R-[1,2,4]triazino[2,3-c]quinazolin-2-ones. Synthetic and theoretical aspects.
|
Academic Article
|
Homodimers of cytosine and 1-methylcytosine. A DFT study of geometry, relative stability and H-NMR shifts in gas-phase and selected solvents.
|
Academic Article
|
In silico kinetics and mechanism of interaction of cis-2-butene-1,4-dial with 2'-deoxycytidine.
|
Academic Article
|
Modeling the intermolecular interactions: molecular structure of N-3-hydroxyphenyl-4-methoxybenzamide.
|
Academic Article
|
Electron interaction with phosphate cytidine oligomer dCpdC: base-centered radical anions and their electronic spectra.
|
Academic Article
|
Reduction of aflatoxin B1 to aflatoxicol: a comprehensive DFT study provides clues to its toxicity.
|
Academic Article
|
Experimental and theoretical studies on halide binding with a p-xylyl-based azamacrocycle.
|
Academic Article
|
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.
|
Academic Article
|
The Monte Carlo method based on eclectic data as an efficient tool for predictions of endpoints for nanomaterials - two examples of application.
|
Academic Article
|
Electron interaction with a DNA duplex: dCpdC:dGpdG.
|
Academic Article
|
QSPR Prediction of Lipophilicity for Organic Compounds Using Random Forest Technique on the Basis of Simplex Representation of Molecular Structure.
|
Academic Article
|
Nano-QSAR: Model of mutagenicity of fullerene as a mathematical function of different conditions.
|
Academic Article
|
Remarkable hexafunctional anion receptor with operational urea-based inner cleft and thiourea-based outer cleft: Novel design with high-efficiency for sulfate binding.
|
Academic Article
|
Theoretical investigation of the molecular structure of the pi kappa DNA base pair.
|
Academic Article
|
Multiple e-Pharmacophore modeling to identify a single molecule that could target both streptomycin and paromomycin binding sites for 30S ribosomal subunit inhibition.
|
Academic Article
|
Hydrogen-bonded trimers of DNA bases and their interaction with metal cations: ab initio quantum-chemical and empirical potential study.
|
Academic Article
|
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.
|
Academic Article
|
Tautomerism and infrared spectra of 2-thiopurine: an experimental matrix isolation and theoretical ab initio and density functional theory study.
|
Academic Article
|
The molecular structure and electronic spectrum of the C@C60 endohedral complex: an ab initio study.
|
Academic Article
|
Theoretical ab initio study of the effects of methylation on structure and stability of G:C Watson-Crick base pair.
|
Academic Article
|
Molecular structure and properties of protonated and methylated derivatives of cytosine.
|
Academic Article
|
Activation barriers and rate constants for hydration of platinum and palladium square-planar complexes: an ab initio study.
|
Academic Article
|
Molecular structure and vibrational raman and infrared spectra of bromochlorofluoromethane and its silicon and germanium analogs: quantum-mechanical DFT and MP2 calculations.
|
Academic Article
|
Charges of phosphate groups. A role in stabilization of 2'-deoxyribonucleotides. A DFT investigation.
|
Academic Article
|
Spectroscopic characteristics of the micro-environmentally induced H-bond transformation in anil-type species: experimental and theoretical study.
|
Academic Article
|
Theoretical model of the aqua-copper [Cu(H2O)5]+ cation interactions with guanine.
|
Academic Article
|
Physical nature of ethidium and proflavine interactions with nucleic acid bases in the intercalation plane.
|
Academic Article
|
Near-UV resonant two-photon ionization spectroscopy of gas phase guanine: evidence for the observation of three rare tautomers.
|
Academic Article
|
Theoretical studies of symmetric five-membered heterocycle derivatives of carbazole and fluorene: precursors of conducting polymers.
|
Academic Article
|
The performance of the new 6-31G(##) basis set: molecular structures and vibrational frequencies of transition metal carbonyls.
|
Academic Article
|
Heterocyclic analogues of cyclohexene: theoretical studies of the molecular structures and ring-inversion processes.
|
Academic Article
|
Determination of redox potentials for the Watson-Crick base pairs, DNA nucleosides, and relevant nucleoside analogues.
|
Academic Article
|
Reinvestigation of molecular structure and barrier to internal rotation of pyridinium N-phenolate betaine dye.
|
Academic Article
|
Intramolecular hydrogen bonds in canonical 2'-deoxyribonucleotides: an atoms in molecules study.
|
Academic Article
|
Rare tautomer hypothesis supported by theoretical studies: ab initio investigations of prototropic tautomerism in the N-methyl-p base.
|
Academic Article
|
Non-Watson-Crick base pairing in RNA. quantum chemical analysis of the cis Watson-Crick/sugar edge base pair family.
|
Academic Article
|
Electron attachment-induced DNA single strand breaks: C3'-O3' sigma-bond breaking of pyrimidine nucleotides predominates.
|
Academic Article
|
Aromaticity-controlled tautomerism and resonance-assisted hydrogen bonding in heterocyclic enaminone-iminoenol systems.
|
Academic Article
|
Formation of a beta-pyrimidine nucleoside by a free pyrimidine base and ribose in a plausible prebiotic reaction.
|
Academic Article
|
Electronic spectra, excited state structures and interactions of nucleic acid bases and base assemblies: a review.
|
Academic Article
|
Theoretical studies on the mechanism of C-P bond cleavage of a model alpha-aminophosphonate in acidic condition.
|
Academic Article
|
Molecular modelling and QSAR analysis of the estrogenic activity of terpenoids isolated from Ferula plants.
|
Academic Article
|
Tautomeric equilibrium, stability, and hydrogen bonding in 2'-deoxyguanosine monophosphate complexed with Mg2+.
|
Academic Article
|
Theoretical study of hydrated copper(II) interactions with guanine: a computational density functional theory study.
|
Academic Article
|
Theoretical study on the factors controlling the stability of the borate complexes of ribose, arabinose, lyxose, and xylose.
|
Academic Article
|
Structure and reactivity of TNT and related species: application of spectroscopic approaches and quantum-chemical approximations toward understanding transformation mechanisms.
|
Academic Article
|
Ab initio kinetic simulation of gas-phase experiments: tautomerization of cytosine and guanine.
|
Academic Article
|
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.
|
Academic Article
|
Systematic effect of benzo-annelation on oxo-hydroxy tautomerism of heterocyclic compounds. Experimental matrix-isolation and theoretical study.
|
Academic Article
|
Application of quantum-chemical approximations to environmental problems: Prediction of physical and chemical properties of TNT and related species.
|
Academic Article
|
Aconitum and Delphinium sp. alkaloids as antagonist modulators of voltage-gated Na+ channels. AM1/DFT electronic structure investigations and QSAR studies.
|
Academic Article
|
The effects of characteristics of substituents on toxicity of the nitroaromatics: HiT QSAR study.
|
Concept
|
Molecular Structure
|
Academic Article
|
Struct Chem
|