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A quantum chemical investigation of the influence of solvent polarity on the structural, electronic, spectroscopic properties and hyperpolarizability in Molybdenum Silylidyne complex CpMo(CO)2(SiPh)

Journal of molecular liquids, 2018-08, Vol.264, p.616-620

Ghiasi, Reza

2018

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Stability and Electronic Properties of Cu-Doped C@Al12: A DFT Outlook

Russian Journal of Physical Chemistry A, 2023-12, Vol.97 (14), p.3311-3317

2023

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Computational investigation of interaction of a cycloplatinated thiosemicarbazone as antitumor and antiparasitic agents with B12N12 nano-cage

Results in Chemistry, 2023-01, Vol.5, p.100768, Article 100768

2023

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C-PCM Study of Solvent Polarity Effect on Spin Crossover in Complex cis-[Fe(phen)2(NCS)2]

Russian journal of inorganic chemistry, 2022-12, Vol.67 (14), p.2221-2227

2022

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Computational Investigation of Stability and Molecular Properties of C18BN Corannulene Molecules

Russian journal of inorganic chemistry, 2022-12, Vol.67 (Suppl 2), p.S158-S168

2022

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A C-PCM investigation of the linear and nonlinear optical properties in Cr(CO)3(η6-corannulene) complex

Optical and quantum electronics, 2023-11, Vol.55 (12), Article 1074

2023

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Quantum theory of atoms in molecules, electron localization function, and localized-orbital locator investigations on trans-(NHC)PtI2(para-NC5H4X) complexes

Journal of chemical research, 2020-07, Vol.44 (7-8), p.482-486

2020

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Exploring of the Solvent Effect on the Electronic Structure and 14N NMR Chemical Shift of Cyclic-N3S3Cl3: A Computational Investigation

Russian journal of physical chemistry. B, 2021, Vol.15 (Suppl 1), p.S14-S21

2021

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The interaction of 5-fluorouracil with graphene in presence of external electric field: a theoretical investigation

Adsorption : journal of the International Adsorption Society, 2020-08, Vol.26 (6), p.905-911

2020

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Adsorption of Lewisite Warfare Agent on B12N12 Nano-Cluster: A Computational Investigation

Russian Journal of Physical Chemistry A, 2021-12, Vol.95 (13), p.2637-2642

2021

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Effect of the Solvent Polarity on the Optical Properties in the (OC)5Cr=(OEt)(Ph) Complex: A Quantum Chemical Study

Russian Journal of Physical Chemistry A, 2020-05, Vol.94 (5), p.1047-1052

2020

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Electronic, Structural, and Optical Properties of Fe(CO)4[X12Y12] (X = B or Al, Y = N or P) Complexes: A Computational Investigation

Russian journal of inorganic chemistry, 2023-08, Vol.68 (8), p.1065-1076

2023

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Stability, Electronic and Optical Properties of Irida-Naphthalene and Irida-Azulene: A Computational Investigation

Russian Journal of Physical Chemistry A, 2023-10, Vol.97 (10), p.2189-2197

2023

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Isotope Effects on XH···C20 (X = F, Cl, Br) Systems: A Quantum Chemistry Approach

Russian Journal of Physical Chemistry A, 2023-12, Vol.97 (13), p.3050-3056

2023

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Strong chemisorption of E2H2 and E2H4 (E = C, Si) on B12N12 nano-cage

Journal of nanostructure in chemistry, 2020-06, Vol.10 (2), p.179-191

2020

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Interaction between Phosgene and B12N12 Nano-Cluster: A Computational Investigation

Russian Journal of Physical Chemistry A, 2021-12, Vol.95 (Suppl 2), p.S323-S330

2021

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Interactions of the potential antitumor agent vanadocene dichloride with C20 and M+@C20 (M = Li, Na, K) nano-cages: A DFT investigation

Results in Chemistry, 2024-07, Vol.9, p.101659, Article 101659

2024

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A Theoretical Approach towards Identification of External Electric Field Effect on (η5-C5H5)Me2Ta(η2-C6H4)

Russian Journal of Physical Chemistry A, 2019-03, Vol.93 (3), p.482-487

2019

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Effects of External Electric Field on the Hydrolysis of Cisplatin: A Density Functional Theory Approach

Russian journal of inorganic chemistry, 2020-12, Vol.65 (14), p.2053-2061

2020

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Nature of the Interactions between B12N12 and Inorganic Aromatic Molecules (B3N3H6, B3P3H6, B3O3H3, B3S3H3)

Russian journal of inorganic chemistry, 2023-06, Vol.68 (6), p.753-760

2023

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The Study of DFT and TD-DFT Series of Guaiazulenic Substituted Azobenzene Containing Chromophores for DSSC Materials

Russian Journal of Physical Chemistry A, 2023-09, Vol.97 (9), p.1947-1952

2023

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Comparative evaluation of autologous platelet-rich plasma and platelet lysate in patients with knee osteoarthritis

Growth factors (Chur, Switzerland), 2023-07, Vol.41 (3), p.165-177

2023

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Computational Investigation of Chemisorption of Thiophosgene on Co@B

Russian Journal of Physical Chemistry A, 2022, Vol.96 (2), p.267-272

2022

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EDA, CDA and QTAIM Investigations in the (para-C5H4X) Ir(PH3)3 Iridabenzene Complexes

Russian journal of physical chemistry. B, 2021-08, Vol.15 (Suppl 1), p.S6-S13

2021

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Theoretical Study of Substituent Effect on the pKa Values of Cr(CO)3(para-XC6H4COOH) Complexes

Russian Journal of Physical Chemistry A, 2019-08, Vol.93 (8), p.1537-1542

2019

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A quantum chemical investigation of the influence of solvent polarity on the structural, electronic, spectroscopic properties and hyperpolarizability in Molybdenum Silylidyne complex CpMo(CO)2(SiPh)

Stability and Electronic Properties of Cu-Doped C@Al12: A DFT Outlook

Computational investigation of interaction of a cycloplatinated thiosemicarbazone as antitumor and antiparasitic agents with B12N12 nano-cage

C-PCM Study of Solvent Polarity Effect on Spin Crossover in Complex cis-[Fe(phen)2(NCS)2]

Computational Investigation of Stability and Molecular Properties of C18BN Corannulene Molecules

A C-PCM investigation of the linear and nonlinear optical properties in Cr(CO)3(η6-corannulene) complex

Quantum theory of atoms in molecules, electron localization function, and localized-orbital locator investigations on trans-(NHC)PtI2(para-NC5H4X) complexes

Exploring of the Solvent Effect on the Electronic Structure and 14N NMR Chemical Shift of Cyclic-N3S3Cl3: A Computational Investigation

The interaction of 5-fluorouracil with graphene in presence of external electric field: a theoretical investigation

Adsorption of Lewisite Warfare Agent on B12N12 Nano-Cluster: A Computational Investigation

Effect of the Solvent Polarity on the Optical Properties in the (OC)5Cr=(OEt)(Ph) Complex: A Quantum Chemical Study

Electronic, Structural, and Optical Properties of Fe(CO)4[X12Y12] (X = B or Al, Y = N or P) Complexes: A Computational Investigation

Stability, Electronic and Optical Properties of Irida-Naphthalene and Irida-Azulene: A Computational Investigation

Isotope Effects on XH···C20 (X = F, Cl, Br) Systems: A Quantum Chemistry Approach

Strong chemisorption of E2H2 and E2H4 (E = C, Si) on B12N12 nano-cage

Interaction between Phosgene and B12N12 Nano-Cluster: A Computational Investigation

Interactions of the potential antitumor agent vanadocene dichloride with C20 and M+@C20 (M = Li, Na, K) nano-cages: A DFT investigation

A Theoretical Approach towards Identification of External Electric Field Effect on (η5-C5H5)Me2Ta(η2-C6H4)

Effects of External Electric Field on the Hydrolysis of Cisplatin: A Density Functional Theory Approach

Nature of the Interactions between B12N12 and Inorganic Aromatic Molecules (B3N3H6, B3P3H6, B3O3H3, B3S3H3)

The Study of DFT and TD-DFT Series of Guaiazulenic Substituted Azobenzene Containing Chromophores for DSSC Materials

Comparative evaluation of autologous platelet-rich plasma and platelet lysate in patients with knee osteoarthritis

Computational Investigation of Chemisorption of Thiophosgene on Co@B

EDA, CDA and QTAIM Investigations in the (para-C5H4X) Ir(PH3)3 Iridabenzene Complexes

Theoretical Study of Substituent Effect on the pKa Values of Cr(CO)3(para-XC6H4COOH) Complexes

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