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Volume 60, Nº 6 (2019)
Phototautomerism of Isocytosine in a Water Medium: Theoretical and Experimental Study
Dimitrov B., Bakalska R., Delchev V.
PDF
(Eng)
Volume 57, Nº 2 (2016)
High-field solid-state 35Cl NMR in selenium(IV) and tellurium(IV) hexachlorides
Terskikh V., Pawsey S., Ripmeester J.
PDF
(Eng)
Volume 60, Nº 2 (2019)
Unravelling the Competence of Leucocyanidin in Free Radical Scavenging: A Theoretical Approach Based on Electronic Structure Calculations
Augustine C.
PDF
(Eng)
Volume 59, Nº 3 (2018)
Molecular Structure, Electronic Properties, Homo–Lumo, MEP and NBO Analysis of (N-Isocyanimino) Triphenylphosphorane (Ph3PNNC): DFT Calculations
Ramazani A., Sheikhi M., Hanifehpour Y., Asiabi P., Joo S.
PDF
(Eng)
Volume 60, Nº 8 (2019)
Spectroscopic (FT-IR, NMR) and Computational Investigation of 2-(2-Aminoethyl)-1,2,3,4,9-Tetrahydrocarbazole: NBO, NLO, FMO, MEP Analysis
Serdaroğlu G., Uludağ N.
PDF
(Eng)
Volume 60, Nº 1 (2019)
Palladium(II) Complexes Based on N,S-Donor Ligands: Synthesis and Molecular Structures
Khan S., Khan E., Noor A., Schwarz S.
PDF
(Eng)
Volume 58, Nº 7 (2017)
Theoretical predictions on the structure and d-AO-based aromaticity of Re3F32+/0/4−, Re3F3X+ (X = Li, Na, K), and Re3F3Y2+ (Y = Be, Mg, Ca) clusters
Jin B., Jin Q., Jin F.
PDF
(Eng)
Volume 59, Nº 2 (2018)
Association of Haloforms in Condensed and Gas Phases. Ir Spectroscopy and Dft Calculations
Grinvald I., Kalagaev I., Petukhov A., Grushevskaya A., Kapustin R., Vorotyntsev I.
PDF
(Eng)
Volume 58, Nº 5 (2017)
First example of crystal structure of the nitrosoruthenium(II) trinitrato complex
Vorobyev V., Emelyanov V., Baidina I., Piryazev D.
PDF
(Eng)
Volume 60, Nº 4 (2019)
DFT Analysis of Copper(II) Complexes of cis-1,2-Diaminocyclohexane (Dach), [Cu(Dach)2(N3)]Cl·3H2O and [Cu(Dach)2-Ag(CN)2-Cu(Dach)2][Ag(CN)2]3
Nawaz S., Zierkiewicz W., Michalczyk M., Ghaffar A., Jabeen F., Ahmad S.
PDF
(Eng)
Volume 58, Nº 8 (2017)
Quantum chemical study of the molecular structure of the sodium dodecylsulfate complexes with glycine and cysteine
Giricheva N., Kurbatova M., Tyunina E., Badelin V.
PDF
(Eng)
Volume 58, Nº 5 (2017)
Electronic structure of functionalized thia- and calix[4]arenes
Mazalov L., Lavrukhina S., Fedorenko A., Semushkina G., Kalinkin A.
PDF
(Eng)
Volume 57, Nº 5 (2016)
Structure and thermal properties of a tungsten sulfide cluster with thiourea ligands
Laricheva Y., Gushchin A., Abramov P., Sokolov M.
PDF
(Eng)
Volume 60, Nº 6 (2019)
Experimental and Theoretical Studies on Molecular Structures, Nanostructural Features, and Photophysical Properties of 5-Amino-1-Alkylimidazole-4-Carboxamide Compounds
Das A.
PDF
(Eng)
Volume 59, Nº 4 (2018)
Experimental and Computational IR Spectroscopic Studies on the Transmission of Substituent Effects on N–H, C=N, B–N, and B–O Bond Stretching Frequencies in 3,5-Disubstituted-1,2,4,5-Oxadiazaboroles
Pir M., Agirbas H.
PDF
(Eng)
Volume 59, Nº 1 (2018)
Molecular Modeling, Spectroscopic Investigations, and Computational Studies of DMSO solvated 7′-amino-1′,3′-dimethyl-2,2′,4′-trioxo-1′,2′,3′,4′,4a′,8a′-tetrahydrospiro[indoline-3,5′-pyrano[2,3-d]pyrimidine]-6′-carbonitrile
Sharma S., Brahmachari G., Kumar A., Misra N., Kant R., Gupta V.
PDF
(Eng)
Volume 58, Nº 4 (2017)
Effect of protonation on the structure of 1,3,6,8-tetraazatricyclo[4.4.1.13,8] dodecane (TATD) adamanzane: Crystal structure and DFT analysis of 3,6,8-triaza-1-azoniatricyclo[4.4.1.13,8]dodecane 4-nitrophenolate 4-nitrophenol
Uribe J., Ríos-Motta J., Bolte M., Rivera A.
PDF
(Eng)
Volume 60, Nº 2 (2019)
Spectroscopic Properties and Theoretical Studies of 5-Ethylsulphonyl-2-Phenyl-Benzoxazol: Relation Between the Frontier Molecular Orbitals and Optical Properties
Zeyrek C., Ünver H., Temiz-Arpaci O., Boyacioglu B., Elmali A.
PDF
(Eng)
Volume 59, Nº 8 (2018)
A Quantum Chemical Simulation of the Interaction Between Leucine and the Dimer of Sodium Dodecyl Sulphate
Giricheva N., Kurbatova M., Tyunina E., Barannikov V.
PDF
(Eng)
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