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Vol 60, No 1 (2019)

Study of the Physicochemical Properties of Anti-Cancer Drug Gemcitabine on the Surface of Al Doped C₆₀ and C₇₀ Fullerenes: A DFT Computation

Ghasemi A.S., Ashrafi F., Babanejad S.A., Elyasi A.

(Eng)

Vol 58, No 2 (2017)

Analysis of aliphatic α,ω-diols: Crystal structures, application and progress of A. I. Kitaigorodsky ideas

Grineva O.V.

(Eng)

Vol 60, No 6 (2019)

Theoretical Study of the Interaction of Ethanol with the (3,5-Dimethylpyrazole-N₂)(N-Salicylidenephenyl-Alaninato-O,N,O′)Copper(II) Complex

Massoud R.A., Makhyoun M.A.

(Eng)

Vol 60, No 1 (2019)

Conformational Space Analysis of Protected N-Formyl-L-Phenylalanine-N-Amide Amino Acid: Effects of the Intramolecular Basis Set Superposition Error

El Guerdaoui A., Tijar R., Bourjila M., El Merbouh B., El Bouzaidi R.D., El Gridani A.

(Eng)

Vol 59, No 1 (2018)

Symbasis Between Formation Entalpies, Activation Energies of the Electrical Conductivity in Wüstite and in the Clusters of Its Crystal Lattice

Ermakov A.I., Horishko B.A.

(Eng)

Vol 58, No 6 (2017)

XPS and XANES study of layered mineral valleriite

Mikhlin Y.L., Romanchenko A.S., Tomashevich E.V., Volochaev M.N., Laptev Y.V.

(Eng)

Vol 57, No 8 (2016)

Structural characterization, photophysical and BSA binding interaction studies of 4,4′-bis(benzimidazolyl)-2,2′-bipyridine

Swarnalatha K., Rathnamala P., Babu A.A., Bhuvanesh N.

(Eng)

Vol 60, No 4 (2019)

Theoretical Study on the Inclusion Interaction of β-Cyclodextrin with Gabapentin and Its Stability

Yang L., Li D., Guo B., Wei D.

(Eng)

Vol 59, No 8 (2018)

Comparison of Standard Functionals to Calculate the Properties of Molecules at the Variational Limit

Turovtsev V.V., Orlov Y.D., Kaplunov I.A.

(Eng)

Vol 58, No 3 (2017)

Induction of radiative forbidden transitions in an oxygen molecule in O₂–H₂O collision complexes

Shchepin A.S., Peshkova T.V., Peshkov S.A.

(Eng)

Vol 57, No 8 (2016)

Density functional theory studies of conformational stabilities and rotational barriers of 2- and 3-thiophenecarboxaldehydes

Umar Y., Tijani J., Abdalla S.

(Eng)

Vol 60, No 3 (2019)

Frequency Dispersion of the Specific Conductance Coefficient in Aqueous Electrolyte Solutions

Odinaev S., Akdodov D.M., Idibegzoda K.I.

(Eng)

Vol 59, No 5 (2018)

Structural and Temperature Dependent Electrical Conductivity Properties of Dy₂O₃–Sm₂O₃ CO-Doped Bi₂O₃

Kış M., Arı M., Polat Y., Erdoğan B., Karaaslan T.

(Eng)

Vol 59, No 8 (2018)

Theoretical Study of the Arene Ligand Effect on the Structure and Properties of Cr(CO)₃(Arene) Complexes (Arene = Benzene, Biphenyl, Triphenly, Tetraphenyl)

Ardestani E., Ghiasi R., Tabatabai J.M.

(Eng)

Vol 57, No 5 (2016)

Theoretical investigation of the spectroscopic constants of aluminum carbide in the ground state

Liu X., Li L., Qian Z., Wang X.

(Eng)

Vol 60, No 12 (2019)

DFT Investigation of a Charge-Transfer Complex Formation Between p-Phenylenediamine and 3,5-Dinitrosalicylic Acid

Madi F., Laafifi I., Cheriet M., Issaoui N., Nouar L., Merdes R., Athmani A.S.

(Eng)

Vol 60, No 3 (2019)

Perfluorobenzocyclobutene Radical Anion: A Structurally Flexible Particle

Beregovaya I.V., Shchegoleva L.N., Borovkov V.I., Karpov V.M.

(Eng)

Vol 59, No 5 (2018)

Theoretical Study of the Solvent Effect on the Electronic and Vibrational Properties of [CpFe(CO)₂(NCS)] and [CpFe(CO)₂(SCN)] Linkage Isomers

Fereidoni S., Ghiasi R., Pasdar H.

(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.

(Eng)

Vol 58, No 2 (2017)

Computer simulation of amino acid sorption on carbon nanotubes

Nechaeva L.S., Butyrskaya E.V., Zapryagaev S.A.

(Eng)

Vol 57, No 2 (2016)

First principles calculation of the stacking fault in (111) low-temperature metastable alumina

Papulovskiy E.S., Shubin A.A., Lapina O.B.

(Eng)

Vol 60, No 12 (2019)

Coordination Numbers and Critical Topology of Centrosymmetric Hydrocarbons

Banaru A.M., Gridin D.M.

(Eng)

Vol 60, No 3 (2019)

Solving the Problem of Electron-Vibrational-Rotational Energy Levels of a Polyatomic Molecule of Arbitrary Structure in Generalized Coordinates

Gribov L.A.

(Eng)

Vol 59, No 5 (2018)

Exploration of Solvent Effects on the Spectroscopic Properties (Ir and ¹³C NMR) in the OsCl₃(≡CCH₂CMe₃)(PH₃)₂ Carbyne Complex

Ghiasi R.

(Eng)

Vol 59, No 6 (2018)

Oxidation of FO and N₂ Molecules on the Surfaces of Metal-Adopted Boron Nitride Nanostructures as Efficient Catalysts

Pourabadeh A., Nasrollahzadeh B., Razavi R., Bozorgian A., Najafi M.

(Eng)

Vol 58, No 1 (2017)

Structural, electrostatic, and thermodynamic properties of the surface of spherical micelles in solutions of sodium n-alkyl sulfate homologues. II. Electrostatic and thermodynamic characteristics

Kuznetsov V.S., Usol’tseva N.V., Blinov A.P., Zharnikova N.V., Smirnova A.I., Badelin V.G.

(Eng)

Vol 57, No 2 (2016)

Electronic structure and formation energies of nonstoichiometric dichalcogenides M_xX_2–y (М = Nb, Mo, W; X = Se, Te)

Shein I.R., Bannikov V.V., Enyashin A.N.

(Eng)

Vol 60, No 11 (2019)

Understanding Hydrogen Bonding in Terms of the Theory of Generalized Charges

Dolgonosov A.M.

(Eng)

Vol 60, No 2 (2019)

Conformational Stabilities, Rotational Barriers, and Vibrational Spectra of 2-Pyrrolecarboxaldehyde and 3-Pyrrolecarboxaldehyde Calculated Using Density Functional Theory

Umar Y., Tijani J., Abdalla S.

(Eng)

Vol 59, No 5 (2018)

Analysis of the Interaction Between the C₂₀ Cage and cis-Ptcl₂(NH₃)₂: A DFT Investigation of the Solvent Effect, Structures, Properties, and Topologies

Kazemi Z., Ghiasi R., Jamehbozorgi S.

(Eng)

Vol 58, No 8 (2017)

QUANTUM chemical estimation of the binding strength of As, Cd, Pb, Sb, Se, Te atoms by the ZrC(100) surface

Malykhin S.E., Burylin M.Y.

(Eng)

Vol 58, No 1 (2017)

Electronic structure with a dipole moment calculation of the low-lying electronic states of the KHe molecule

Kontar S., Korek M.

(Eng)

Vol 57, No 1 (2016)

Local structure of ionic liquid–monohydric alcohol solutions

Atamas N.A.

(Eng)

Vol 60, No 10 (2019)

Pseudorotation of the Benzene Radical Cation Associated with HCN or CH₃CN Molecules

Beregovaya I.V., Andreev R.V., Shchegoleva L.N.

(Eng)

Vol 60, No 2 (2019)

DFT-Based Molecular Conformational Analysis of a Diarylethylene Cyano-Derivative

Abulyaissova L.K.

(Eng)

Vol 59, No 2 (2018)

Variational Approach to the General Problem Of Vibrational-Rotational States of Molecules

Gribov L.A.

(Eng)

Vol 58, No 7 (2017)

Theoretical study of interactions between 1-alkyl-3-methyimidazolium tetrafluoroborate and dibenzothiophene: DFT, NBO, and AIM analysis

Niknam M., Vatanparast M., Shekaari H.

(Eng)

Vol 57, No 6 (2016)

Ab initio prediction of plausible conformers of a flexible N-(3-chloro-4-fluorophenyl)thiourea (CFT) molecule: A validation study

Stephen A.D., Nidhin P.V., Srinivasan P.

(Eng)

Vol 60, No 8 (2019)

Quantum Chemical Modeling of Electrochemical Consecutive Reduction of Fe(III) Aqua- and Aqua-Hydroxocomplexes

Nazmutdinov R.R., Zinkicheva T.T., Kolpakov M.E., Dresvyannikov A.F.

(Eng)

Vol 60, No 1 (2019)

Molecular Cycles (H₂O)_n on the Substrates with Hexagonal Crystal Structure

Shevkunov S.V.

(Eng)

Vol 59, No 1 (2018)

Variation of the Intersection Point of the Potential Surface Crossing Induced by the Laser Phase Along the Reaction Path in Ion-Molecule Reactions: Application To Li⁺ + CH₄

Tag El-Din Kamal M., Sedik E.S., Talaat H.

(Eng)

Vol 58, No 6 (2017)

Experimental and theoretical study of the electronic energy structure of phosphorus containing sulfides InPS₄, Tl₃PS₄ and Sn₂P₂S₆

Lavrentiev A.A., Gabrel′yan B.V., Vu V.T., Nikiforov I.Y., Nikiforova V.S., Khizhun O.Y.

(Eng)

Vol 57, No 7 (2016)

Analysis of the local atomic structure of quantum dots of the CdS family

Kravtsova A.N., Pankin I.A., Soldatov M.A., Butova V.V., Bobrova I.A., Soldatov A.V.

(Eng)

1 - 43 of 43 Items

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