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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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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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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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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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Comprehensive investigations of kinetics of alkaline hydrolysis of TNT (2,4,6-trinitrotoluene), DNT (2,4-dinitrotoluene), and DNAN (2,4-dinitroanisole).
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Academic Article
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From formamide to adenine: a self-catalytic mechanism for an abiotic approach.
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Academic Article
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Alkaline hydrolysis of hexahydro-1,3,5-trinitro-1,3,5-triazine: M06-2X investigation.
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Academic Article
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In Silico Alkaline Hydrolysis of Octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine: Density Functional Theory Investigation.
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Academic Article
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In silico kinetics of alkaline hydrolysis of 1,3,5-trinitro-1,3,5-triazinane (RDX): M06-2X investigation.
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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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Double-proton transfer in adenine-thymine and guanine-cytosine base pairs. A post-Hartree-Fock ab initio study.
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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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Hydration process as an activation of trans- and cisplatin complexes in anticancer treatment. DFT and ab initio computational study of thermodynamic and kinetic parameters.
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Academic Article
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Origins of the activity of PAL and LAP enzyme inhibitors: toward ab initio binding affinity prediction.
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Academic Article
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Thermodynamics and kinetics of intramolecular proton transfer in Guanine. Post Hartree-Fock study.
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Academic Article
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Oxime-induced reactivation of sarin-inhibited AChE: a theoretical mechanisms study.
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Academic Article
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Thermodynamics and kinetics of intramolecular water assisted proton transfer in Na+ -1-methylcytosine water complexes.
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Academic Article
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Comprehensive study on the solvation of mono- and divalent metal cations: Li+, Na+, K+, Be2+, Mg2+ and Ca2+.
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Academic Article
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Theoretical study of the kinetics and mechanism of the decomposition of trifluoromethanol, trichloromethanol, and tribromomethanol in the gas phase.
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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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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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Ab initio kinetic simulation of gas-phase experiments: tautomerization of cytosine and guanine.
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Concept
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Kinetics
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