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JOURNAL OF MOLECULAR STRUCTURE. THEOCHEM
Rivista
Codice:
E092808
ISSN:
0166-1280
Dati Generali
Dati Generali
Pubblicazioni (51)
Pulisci
Ordina Pubblicazioni:
ascendente
decrescente
A MOLECULAR-DYNAMICS SIMULATION OF SEQUENCE-DIRECTED RECOGNITION PEPTIDES INTERACTING WITH BIGENDOTHELIN
Articolo
A Theoretical Study of Conformation-Electronic Structure Relationships in Benzensulfonamide Inhibitors of Carbonic Anhydrase Enzyme.
Articolo
A Theoretical Study of the Structure-Activity Relationship in Diarylsulphones. Comparison with Sulfa Drugs.
Articolo
A theoretical MO ab initio approach to the conformational properties and homolytic bond cleavage in aryl disulphides
Articolo
A theoretical approach to the factorization of the effects governing the barrier for internal rotation around the C(sp(2))-C(sp(3)) bond into alpha-substituted toluenes
Articolo
A theoretical study of the effects governing the internal rotation process in allyl derivatives
Articolo
Ab initio MO study of the internal rotation process in alpha-chlorinated picolines.
Articolo
CALCULATION OF MOLECULAR MAGNETIC-PROPERTIES IN THE ISOELECTRONIC SERIES PH2-, PH3 AND PH4-
Articolo
CONFORMATIONAL PREFERENCE OF THE METHYLSULFINYL GROUP BONDED TO THE FURAN AND THIOPHENE RINGS - A THEORETICAL APPROACH
Articolo
COUPLED HARTREE-FOCK CALCULATIONS OF THE ELECTRIC-DIPOLE POLARIZABILITY AND 1ST HYPERPOLARIZABILITY OF SOME INORGANIC BENZENES
Articolo
Chemical bonding and properties of Condensed Phases of Carbon and Silicon
Articolo
Comparative molecular dynamics study of the seven-helix bundle arrangement of G-protein coupled receptors
Articolo
Conformational analysis and theoretical quantitative size and shape-affinity relationships of N-4-protonated N-1-arylpiperazine 5-HT1A serotoninergic ligands
Articolo
Conformational analysis, molecular modeling and quantitative structure-activity relationships studies of 2,4-diamino-6,7-dimethoxy-2-substituted quinazoline α1-adrenergic antagonists
Articolo
Conformational preference in methyl phenyl sulphoxide and in ortho substituted fluorine derivatives: a theoretical approach
Articolo
Conformations and barriers to internal rotation in trans-diarylethylenes: Theoretical investigation using a new INDO-type method (C-INDO)
Articolo
Correlated second-order perturbation studies of spin-spin nuclear coupling constants from CS-INDO molecular orbitals: polymethine compounds
Articolo
Coupled Hartree-Fock calculations of magnetic properties of the benzene molecule: estimate of the Hartree-Fock limit for magnetic susceptibilities and nuclear shieldings
Articolo
DIPOLE-MOMENTS AND POLARIZABILITIES OF SOME SUBSTITUTED PYRIDINE-1-OXIDES FOR OPTOELECTRONICS
Articolo
ELECTRONIC AND ELECTROSTATIC ASPECTS OF CARBONIC-ANHYDRASE INHIBITION BY SULFONAMIDES
Articolo
ELECTRONIC CURRENT-DENSITY INDUCED BY NUCLEAR MAGNETIC DIPOLES
Articolo
Electric field gradient effects on nuclear magnetic shieldings
Articolo
Electronic spectrum of porphyrins. CS INDO CI study
Articolo
Exocyclic push-pull conjugated compounds. Part 1. Theoretical study of the effect of ring size on the structure, electronic properties and rotational barriers of cyclic analogoues of 1,1-diamino-2,2-dicyanoethylene
Articolo
Exocyclic push-pull conjugated compounds. Part 2. The effect of donor and acceptor substituents on the rotational barrier of push-pull ethylenes
Articolo
Exocyclic push-pull conjugated compounds. Part 4. rotational barriers in poorly polarized push-pull ethylenes
Articolo
Forces at the nuclei of a molecule in the presence of non-uniform electric field
Articolo
Frequency-dependence of the nuclear electric shielding in the HF molecule via Equation-of-Motion approach.
Articolo
Ground-state molecular stabilization of substituted ethylenes. A theoretical mo ab-initio thermochemical study
Articolo
Longitudinal vector potentials for molecular magnetic properties
Articolo
MOLECULAR-ORBITAL STUDY OF THE NITROGEN BASICITY OF PRAZOSIN ANALOGS IN RELATION TO THEIR ALPHA-1-ADRENOCEPTOR BINDING-AFFINITY
Articolo
Molecular modeling and quantitaive structure activity relationship analysis using theoretical descriptors of 1,4-benzodioxan (WB-4101) related-compounds alpha-1-adrenergic antagonists
Articolo
Nuclear electric shielding and its connections with other second-order properties
Articolo
On the dissociation dynamics of the benzyl chloride radical anion. An ab initio dynamic reaction coordinate analysis study
Articolo
Partially folded states of HIV-1 protease: Molecular dynamics simulations and ligand binding
Articolo
Physico-chemical properties of anthocyanidins. Part 1. Theoretical evaluation of the stability of the neutral and anionic tautomeric forms
Articolo
Prototropic molecular forms and theoretical descriptors in QSAR analysis
Articolo
Quantitative structure-affinity/selectivity relationship analysis on three-dimensional models of the complexes between the ETA and ETB receptors and C-terminal endothelin hexapeptide antagonists
Articolo
The heuristic-direct approach to quantitative structure-activity relationship analysis
Articolo
The heuristic-direct approach to theoretical quantitative structure activity relationship analysis of α1- adrenoceptor ligands
Articolo
Theoretical analysis of the addition of hydroxylamine to uracil and 5-fluorouracil as a model for the Thymidylate synthase reaction
Articolo
Theoretical and photophysical study of photoisomerism of cyanine dyes : bisphenylaminopentamethine cyanine (BPPC)
Articolo
Theoretical conformational analysis of p-, m-, and o-terphenyl
Articolo
Theoretical conformational analysis, electronic structure and molecular modelling studies in dihydropteroate synthase in hibition by multisubstituted s
Articolo
Theoretical determination of electric polarizability and hyperpolarizabilities of pyridine-1-oxide and 4-nitro-pyridine-1-oxide
Articolo
Theoretical quantitative size and shape activity and selectivity analyses of 5-HT1A serotonin and α1-adrenergic receptor ligands
Articolo
Theoretical quantitative structure-activity analysis and pharmacophore modelling of selective non congeneric α1a-adrenergic antagonists
Articolo
Theoretical quantitative structure-activity analysis of quinuclidine-based muscarinic cholinergic receptor ligands
Articolo
Theoretical quantitative structure-activity relationship analysis of congeneric and non-congeneric α1-adrenoceptor antagonists: a chemometric study
Articolo
Theoretical study of the dissociative process of the 4-chlorotoluene radical anion
Articolo
Theoretical study of the magnetic properties of water molecule in non-uniform magnetic field
Articolo
No Results Found
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