V. Darugar

发表

First-principle study on the conductance performance of Salicylidene Ethylamine molecular optical switch and its alkyl halide derivatives

Ayoub Kanaani, A. Nekoei, M. Vakili, 2022, Optical and Quantum Electronics.

Competitor hydrogen-bond acceptors in the SP(NH)3-based structures: Comparison of structural features - computational/database and experimental

D. Choquesillo-Lazarte, E. Shchegravina, M. Nečas, 2022, Polyhedron.

Structural and vibrational investigation of Cis–Trans isomers of potent insecticide allethrin

S. Brandán, M. Vakili, V. Darugar, 2022, Journal of Molecular Modeling.

First-principle study of the current–voltage on the β-diketones with alkyl and methoxy groups at the beta position as molecular switches

Ayoub Kanaani, M. Vakili, Seyedabdollah Seyedkatouli, 2022, Chemical Physics Letters.

Synthesis, structure, tautomerism, intramolecular hydrogen bond, and vibrational assignment of 3-nitroso-2,4-pentanedione: A theoretical and experimental approach

H. Eshghi, Mansoureh Rakhshanipour, M. Vakili, 2020 .

Conformation, molecular structure, and vibrational assignment of bis(3,5-heptanedionato)copper(II)

S. Tayyari, M. Vakili, A. R. Berenji, 2019 .

Optimized molecular geometry, vibrational analysis, and Fe-O bond strength of Tris(α-cyanoacetylacetonate)iron(III):An experimental and theoretical study

S. Tayyari, M. Vakili, R. Takjoo, 2022, Journal of Molecular Structure.

Isomerism, conformation, and structure of Bis(4,4-dimethyl-1-phenylpentane-1,3-dionato)copper(II); A theoretical and spectroscopy approach

M. Vakili, R. Afzali, V. Darugar, 2021 .

Molecular structure, intramolecular hydrogen bond strength, vibrational assignment, and spectroscopic insight of 4-phenylamino-3-penten-2-one and its derivatives: A theoretical and experimental study

P. Hansen, S. Tayyari, F. S. Kamounah, 2021, Journal of Molecular Liquids.

Voltage–current behavior of 4-phenylamino-3-penten-2-one and its derivatives molecular switch: a first-principles study

S. Tayyari, M. Vakili, V. Darugar, 2021 .

Structure, isomerism, and vibrational assignment of aluminumtrifluoroacetylacetonate. An experimental and theoretical study.

S. Tayyari, A. Nekoei, M. Vakili, 2018, Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy.

Behaviours of antiviral Oseltamivir in different media: DFT and SQMFF calculations

E. Romano, S. Brandán, M. Vakili, 2021, Journal of Molecular Modeling.

Electronic transport behavior of 1-(Phenyldiazenyl)naphthalen-2-ol and its derivatives as optical molecular switches: A first-principles approach

S. Tayyari, M. Vakili, V. Darugar, 2021 .

A first-principles study of aryloxyanthraquinone-based optical molecular switch

D. Ajloo, Ayoub Kanaani, M. Vakili, 2017 .

Validation of potential energy distribution by VEDA in vibrational assignment some of β-diketones; comparison of theoretical predictions and experimental vibration shifts upon deutration.

S. Tayyari, F. S. Kamounah, M. Vakili, 2021, Journal of molecular graphics & modelling.

Conformations, molecular structure, and N–H⋯O hydrogen bond strength in 4-Alkylamino-3-penten-2-ones

S. Tayyari, M. Vakili, A. R. Berenji, 2020 .

Correlation Between Parameters Related to Intramolecular Hydrogen Bond Strength and Hammett Constant in Para Substituted Benzoylacetone: A Theoretical and Experimental Study

S. Tayyari, H. Eshghi, M. Vakili, 2017 .

Tautomerism in pyridinyl methyl β-diketones in the liquid and the solid state; a combined computational and experimental study

F. S. Kamounah, M. Hermann, M. Pittelkow, 2023, Journal of Molecular Liquids.

Application of Hammett equation to intramolecular hydrogen bond strength in para-substituted phenyl ring of trifluorobenzoylacetone and 1-aryl-1,3-diketone malonates

S. Tayyari, F. S. Kamounah, M. Vakili, 2018, European Journal of Chemistry.

Impact of Different Groups on Properties of All Members of the Series of 1-X-Benzotriazole Derivatives (X= H, OH, NH2, Cl and CH3)

S. Brandán, M. Vakili, Maximiliano A. Iramain, 2023, European Journal of Theoretical and Applied Sciences.

Electronic transport on the two state "ON-OFF" of 1,3,3-trimethylindolino-6'-nitrobenzopyrylospiran as a light-driven molecular optical switch: A first-principle study.

S. Brandán, M. Vakili, V. Darugar, 2023, Journal of molecular graphics & modelling.

Conventional and Unconventional Intramolecular Hydrogen Bonding in some Beta-diketones

S. Tayyari, M. Vakili, R. Afzali, 2017 .

Tautomerism, molecular structure, intramolecular hydrogen bond, and enol-enol equilibrium of para halo substituted 4,4,4-trifluoro-1-phenyl-1,3-butanedione; Experimental and theoretical studies

S. Tayyari, A. Nekoei, M. Vakili, 2017 .

The effect of alkyl substituents in the β-side on the conformation, molecular structure, and copper-oxygen bond strength of bis(β-diketonato)copper(II) complexes by DFT results and experimental vibrational and UV spectra

S. Tayyari, M. Housaindokht, M. Akbari, 2023, Transition Metal Chemistry.

Theoretical study on the structure, spectroscopic, and current–voltage behavior of 11-Cis and Trans retinal isomers in rhodopsin

S. Brandán, Ayoub Kanaani, V. Darugar, 2024, Scientific reports.