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Vol 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)
Vol 58, No 8 (2017)
Quantum chemical study of the molecular structure of the sodium dodecylsulfate complexes with glycine and cysteine
Giricheva N.I., Kurbatova M.S., Tyunina E.Y., Badelin V.G.
PDF
(Eng)
Vol 58, No 5 (2017)
Electronic structure of functionalized thia- and calix[4]arenes
Mazalov L.N., Lavrukhina S.A., Fedorenko A.D., Semushkina G.I., Kalinkin A.V.
PDF
(Eng)
Vol 57, No 5 (2016)
Structure and thermal properties of a tungsten sulfide cluster with thiourea ligands
Laricheva Y.A., Gushchin A.L., Abramov P.A., Sokolov M.N.
PDF
(Eng)
Vol 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)
Vol 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)
Vol 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.K.
PDF
(Eng)
Vol 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.M., Ríos-Motta J., Bolte M., Rivera A.
PDF
(Eng)
Vol 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.T., Ünver H., Temiz-Arpaci O., Boyacioglu B., Elmali A.
PDF
(Eng)
Vol 59, No 8 (2018)
A Quantum Chemical Simulation of the Interaction Between Leucine and the Dimer of Sodium Dodecyl Sulphate
Giricheva N.I., Kurbatova M.S., Tyunina E.Y., Barannikov V.P.
PDF
(Eng)
Vol 60, No 6 (2019)
Phototautomerism of Isocytosine in a Water Medium: Theoretical and Experimental Study
Dimitrov B.H., Bakalska R.I., Delchev V.B.
PDF
(Eng)
Vol 57, No 2 (2016)
High-field solid-state 35Cl NMR in selenium(IV) and tellurium(IV) hexachlorides
Terskikh V.V., Pawsey S., Ripmeester J.A.
PDF
(Eng)
Vol 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)
Vol 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.A., Joo S.W.
PDF
(Eng)
Vol 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)
Vol 60, No 1 (2019)
Palladium(II) Complexes Based on N,S-Donor Ligands: Synthesis and Molecular Structures
Khan S.A., Khan E., Noor A., Schwarz S.
PDF
(Eng)
Vol 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.K.
PDF
(Eng)
Vol 59, No 2 (2018)
Association of Haloforms in Condensed and Gas Phases. Ir Spectroscopy and Dft Calculations
Grinvald I.I., Kalagaev I.Y., Petukhov A.N., Grushevskaya A.I., Kapustin R.V., Vorotyntsev I.V.
PDF
(Eng)
Vol 58, No 5 (2017)
First example of crystal structure of the nitrosoruthenium(II) trinitrato complex
Vorobyev V.A., Emelyanov V.A., Baidina I.A., Piryazev D.A.
PDF
(Eng)
1 - 19 of 19 Items

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