S. Kaviani

发表

Superalkali X3O (X = Li, Na, K) doped B12N12 nano-cages as a new drug delivery platform for chlormethine: A DFT approach

S. Shahab, F. Azarakhshi, M. Sheikhi, 2022, Computational and Theoretical Chemistry.

Adsorption of doxepin drug on the surface of B12N12 and Al12N12 nanoclusters: DFT and TD-DFT perspectives

S. Shahab, E. Balali, M. Sheikhi, 2021, Main Group Chemistry.

The possibility of iron chelation therapy in the presence of different HPOs; a molecular approach to the non-covalent interactions and binding energies

M. Izadyar, S. Kaviani, 2018, Journal of Molecular Structure.

Solvent and spin state effects on molecular structure, IR spectra, binding energies and quantum chemical reactivity indices of deferiprone–ferric complex: DFT study

M. Izadyar, M. Housaindokht, S. Kaviani, 2016 .

New cobalt(III) complex with triethylenetetramine and 2,2′-bipyridine: synthesis, crystal structure, DNA interaction, hirshfeld surface, DFT analysis, and cytotoxicity

M. N. Arumugham, S. Kaviani, R. Kumar, 2022, Inorganic and Nano-Metal Chemistry.

Adsorption of alprazolam drug on the B12N12 and Al12N12 nano-cages for biological applications: A DFT study

S. Shahab, M. Sheikhi, S. Kaviani, 2021 .

Characterization of the binding affinity between some anti-Parkinson agents and Mn2+, Fe3+ and Zn2+ metal ions: A DFT insight

M. Khaleghian, S. Shahab, M. Sheikhi, 2021 .

Superalkali X3o (X = Li, Na, K) Doped B12n12 Nano-Cages as a New Drug Delivery Platform for Chlormethine: A Dft Approach

F. Azarakhshi, M. Sheikhi, S. Kaviani, 2022, SSRN Electronic Journal.

First-principles study of the binding affinity of monolayer BC6N nanosheet: Implications for drug delivery

M. Izadyar, S. Kaviani, 2022, Materials Chemistry and Physics.

Two new dichroic dyes: Quantum chemical modeling, synthesis, optical properties and their application in polarizing films

Hongwei Zhou, V. Potkin, S. K. Petkevich, 2021 .

ZIF-8 metal-organic framework conjugated to pristine and doped B12N12 nanoclusters as a new hybrid nanomaterial for detection of amphetamine

M. Izadyar, S. Kaviani, 2021, Inorganic Chemistry Communications.

DFT insight into Cd2+, Hg2+, Pb2+, Sn2+, As3+, Sb3+, and Cr3+ heavy metal ions adsorption onto surface of bowl-like B30 nanosheet

D. Tayurskii, S. Kaviani, O. Nedopekin, 2022, Journal of Molecular Liquids.

DFT-based modeling of polypyrole/B12N12 nanocomposite for the photocatalytic applications

D. Tayurskii, S. Kaviani, O. Nedopekin, 2022, Journal of Physics and Chemistry of Solids.

Theoretical investigation of adsorption effects Ciclopirox drug over CNT(6,6-6) nanotube as factor of drug delivery: a DFT study

S. Shahab, M. Sheikhi, S. Kaviani, 2019, Adsorption.

Investigation of Adsorption Tyrphostin AG528 Anticancer Drug Upon the CNT(6,6-6) Nanotube: A DFT Study.

S. Shahab, M. Sheikhi, S. Kaviani, 2019, Current molecular medicine.

Quantum Chemical Modeling, Synthesis, Spectroscopic (FT-IR, Excited States, UV/Vis) Studies, FMO, QTAIM, NBO and NLO Analyses of Two New Azo Derivatives

Erfu Huo, S. Shahab, M. Sheikhi, 2021 .

Quantum Chemical Modeling, Synthesis, Spectroscopic (FT-IR, Excited States, UV/VIS) Studies, FMO, QTAIM, ELF, LOL, NBO, NLO and QSAR Analyses of Nelarabine

S. Shahab, S. Kaviani, S. A. Saud, 2022, Biointerface Research in Applied Chemistry.

Adsorption behavior and sensing properties of toxic gas molecules onto PtnBe (n =5, 7, 10) clusters: A DFT benchmark study

D. Tayurskii, S. Kaviani, O. Nedopekin, 2022, Materials Today Communications.

Radical scavenging capacity, antibacterial activity, and quantum chemical aspects of the spectrophotometrically investigated iridium (III) complex with benzopyran derivative

Prof Vikas Kumar, S. Wabaidur, M. Azam, 2022, Frontiers in Pharmacology.

Iridium(III)-3-hydroxy-2-(3’-methyl-2’-thienyl)-4-oxo-4H-1-benzopyran Complex : The Analytical, In-vitro Antibacterial and DFT Studies

Prof Vikas Kumar, S. Kaviani, N. Agnihotri, 2022, Inorganic Chemistry Communications.

A DFT study on the complex formation between desferrithiocin and metal ions (Mg2+, Al3+, Ca2+, Mn2+, Fe3+, Co2+, Ni2+, Cu2+, Zn2+)

Sadegh Kaviani, Mohammad Izadyar, Mohammad Reza Housaindokht, 2017, Comput. Biol. Chem..

Optimization, Spectroscopic (Excited States, UV/Vis, Polarization) Studies, FMO, ELF, LOL, QTAIM, NBO Analysis and Electronic Properties of Two New Azomethine Derivatives: A Theoretical and Experimental Investigations

M. Sheikhi, S. Kaviani, Siyamak Shahab, 2020, Russian Journal of Physical Chemistry A.

A DFT study on the metal ion selectivity of deferiprone complexes

Sadegh Kaviani, Mohammad Izadyar, Mohammad Reza Housaindokht, 2020, Comput. Biol. Chem..

A novel analytical, bioanalytical and theoretical approach to the platinum(II)-3-hydroxy-2-(4-methoxyphenyl)-4H-chromen-4-one complex

Ashok Kumar, Prof Vikas Kumar, S. Kaviani, 2023, Results in Chemistry.

A DFT study of Se-decorated B12N12 nanocluster as a possible drug delivery system for ciclopirox

Hongwei Zhou, V. Potkin, S. Shahab, 2021, Computational and Theoretical Chemistry.

A combined molecular dynamics and quantum mechanics study on the interaction of Fe3+ and human serum albumin relevant to iron overload disease

M. Izadyar, M. Housaindokht, S. Kaviani, 2020 .

DFT, molecular docking and ADME prediction of tenofovir drug as a promising therapeutic inhibitor of SARS-CoV-2 Mpro

H. A. Almodarresiyeh, S. Shahab, H. Yahyaei, 2022, Main Group Chemistry.

Predicting adsorption behavior of Triacanthine anticancer drug with pure B12N12 nano-cage: A theoretical study

S. Shahab, F. Azarakhshi, H. Yahyaei, 2023, Journal of the Indian Chemical Society.

DFT investigation on the selective complexation of Fe3+ and Al3+ with hydroxypyridinones used for treatment of the aluminium and iron overload diseases.

M. Izadyar, M. Housaindokht, S. Kaviani, 2018, Journal of molecular graphics & modelling.

Study of the Ribavirin drug adsorption on the surfaces of carbon nanotube and graphene nanosheet using density functional theory calculations

S. Shahab, E. Balali, M. Sheikhi, 2021, Bulletin of the Korean Chemical Society.

DFT and TD-DFT study of adsorption behavior of Zejula drug on surface of the B12N12 nanocluster

S. Shahab, E. Balali, M. Sheikhi, 2022, Main Group Chemistry.

Molecular modeling investigation of adsorption of Zolinza drug on surfaces of the B12N12 and Al12N12 nanocages

S. Shahab, M. Sheikhi, S. Kaviani, 2021, Structural Chemistry.

DFT study on the selective complexation of meso-2,3-dimercaptosuccinic acid with toxic metal ions (Cd2+, Hg2+ and Pb2+) for pharmaceutical and biological applications

S. Shahab, M. Sheikhi, S. Kaviani, 2019, Journal of Molecular Structure.

DFT Calculations and In silico Study of Chlorogenic, Ellagic and Quisqualic acids as Potential Inhibitors of SARS-CoV-2 Main Protease Mpro

H. A. Almodarresiyeh, M. Sheikhi, S. Kaviani, 2022, Biointerface Research in Applied Chemistry.

Ellagic and Quisqualic acids as Potential Inhibitors of SARS-CoV-2 Main Protease M

H. A. Almodarresiyeh, S. Shahab, M. Sheikhi, 2021 .

Synthesis, DFT Study and Bioactivity Evaluation of New Butanoic Acid Derivatives as Antiviral Agents

H. A. Almodarresiyeh, S. Shahab, M. Sheikhi, 2021, Biointerface Research in Applied Chemistry.

A DFT-D3 investigation on Li, Na, and K decorated C6O6Li6 cluster as a new promising hydrogen storage system

D. Tayurskii, S. Kaviani, O. Nedopekin, 2023, International Journal of Hydrogen Energy.

Theoretical Approach Using DFT Calculations of Novel Oxime Derivatives

A. Shiroudi, E. Zarenezhad, S. Shahab, 2022, Biointerface Research in Applied Chemistry.

Theoretical Study of the Resveratrol Adsorption on B 12 N 12 and Mg‐Decoration B 12 N 12 Fullerenes

S. Shahab, F. Azarakhshi, M. Sheikhi, 2021 .

Single and binary heavy metal adsorption using alginic acid structure: Experimental and density functional theory investigations

M. Sillanpää, V. Vatanpour, D. Tayurskii, 2023, Journal of Water Process Engineering.

First-principles outlook of two-dimensional B3O3 monolayer as an anode material for non-lithium ion (K+, Ca2+, and Al3+) batteries

D. Tayurskii, S. Kaviani, O. Nedopekin, 2023, Computational and Theoretical Chemistry.

Zn-decorated S,P,B co-doped C2N nanosheet for ibuprofen adsorption: Experimental and density functional theory calculation

S. Kaviani, O. Nedopekin, Mohammad Khajavian, 2024, Colloids and Surfaces A: Physicochemical and Engineering Aspects.

Theoretical design of transition metal-doped oxo-triarylmethyl as a disposable platform for adsorption of ibuprofen.

S. Kaviani, O. Nedopekin, Mohammad Khajavian, 2023, Journal of molecular graphics & modelling.