Search Results - "Ghiasi, Reza"

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) by Ghiasi, Reza

“…In this study, quantum chemical calculations using MPW1PW91 method was applied to analyze of solvent effect on the structural, 13C and 29Si NMR chemical…”
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Stability and Electronic Properties of Cu-Doped C@Al12: A DFT Outlook by Khodaverdi, Faezeh, Reza Ghiasi

“…In the current study, stability and electronic properties of Cu-doped C@Al 12 cluster were illustrated at mPW1PW91/6-311G( d , p ) level of theory. C@Al 11 Cu…”
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Computational investigation of interaction of a cycloplatinated thiosemicarbazone as antitumor and antiparasitic agents with B12N12 nano-cage by Ghiasi, Reza, Valizadeh, Alireza

“…•The interaction between a cycloplatinated thiosemicarbazone as antitumor and antiparasitic agents with B12N12 nano-cage was investigated at this study.•This…”
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C-PCM Study of Solvent Polarity Effect on Spin Crossover in Complex cis-[Fe(phen)2(NCS)2] by Ghiasi, Reza, Rahimi, Mrayam

“…In the present research, spin crossover in cis -[Fe(phen) 2 (NCS) 2 ] complex was studied at the OPBE/6-31G(d,p) level of theory. The dipole moment (μ) and…”
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Computational Investigation of Stability and Molecular Properties of C18BN Corannulene Molecules by Ghiasi, Reza, Rahimi, Maryam

“…Structure, stability, and other properties of six possible isomers of C 18 BN corannulene molecules have been investigated at the M06-2X/6-311G(d,p) level of…”
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A C-PCM investigation of the linear and nonlinear optical properties in Cr(CO)3(η6-corannulene) complex by Bijani, Dorna, Ghiasi, Reza, Baniyaghoob, Sahar

“…The current investigation, interaction of Cr(CO) 3 fragment with corannulene was examined at the B3LYP*/6-311G(d,p) level of theory. C-PCM study of the formed…”
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Exploring of the Solvent Effect on the Electronic Structure and 14N NMR Chemical Shift of Cyclic-N3S3Cl3: A Computational Investigation by Ghiasi, Reza, Neda Najjari Milani

“…In this investigation, we were explored solvent influence on the electronic structure and 14 N NMR chemical shift values in N 3 S 3 Cl 3 molecule. Calculations…”
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The interaction of 5-fluorouracil with graphene in presence of external electric field: a theoretical investigation by Kazemi, Zahra, Ghiasi, Reza, Jamehbozorgi, Saeid

“…In current research, the interaction between 5-fluorouracil (FU), as an anticancer drug, and graphene was studied in the M062X/6-311G(d,p) level of theory. The…”
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Adsorption of Lewisite Warfare Agent on B12N12 Nano-Cluster: A Computational Investigation by Ghiasi, Reza, Erfan Tajik Ranjbar

“…This study investigated the interaction between B 12 N 12 nano-cluster with Lewisite warfare agent using LC-wPBE functional. Ten possible isomers of the…”
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Effect of the Solvent Polarity on the Optical Properties in the (OC)5Cr=(OEt)(Ph) Complex: A Quantum Chemical Study by Saraf, Sarvin Hossien, Ghiasi, Reza

“…In this study, using the B3LYP* method, quantum chemical computations were applied for analyzing the effects of solvent on the electronic spectrum features of…”
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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 by Hedieh Asadzadeh, Ghiasi, Reza, Yousefi, Mohammad, Baniyaghoob, Sahar

“…Electronic, structural, and optical properties of Fe(CO) 4 [X 12 Y 12 ] (X = B or Al, Y = N or P) complexes have been illustrated at the mPW1PW91/6-311G(d,p)…”
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Stability, Electronic and Optical Properties of Irida-Naphthalene and Irida-Azulene: A Computational Investigation by Ghiasi, Reza, Rahimi, Maryam, Siavoshani, Asal Yousefi

“…In this work, computational investigation of the stability, structural and electronic properties of irida-naphthalene and irida-azulene molecules were…”
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Isotope Effects on XH···C20 (X = F, Cl, Br) Systems: A Quantum Chemistry Approach by Ghiasi, Reza, Tale, Rose, Daneshdoost, Vahid

“…In this work, we optimized XH···C 20 (X = F, Cl, Br) systems at the LC-ωPBE /6-311G( d,p ) level of theory and illustrated structural, electronic and…”
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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 by Ghiasi, Reza, Nikbakht, Mohammad, Pasdar, Hoda

“…[Display omitted] •The interaction of VDC as anticancer agent with C20 and M+@C20 (M=Li, Na, K) studied at M06-2X/6-311g(d,p) level of theory.•Corrected…”
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A Theoretical Approach towards Identification of External Electric Field Effect on (η5-C5H5)Me2Ta(η2-C6H4) by Zandiyeh, Zoherh, Ghiasi, Reza

“…Quantum chemical investigation through MPW1PW91 DFT method are performed to analyze of the effect of external electric field on the structural, reactivity and…”
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Nature of the Interactions between B12N12 and Inorganic Aromatic Molecules (B3N3H6, B3P3H6, B3O3H3, B3S3H3) by Reza Ghiasi, Tale, Rose, Daneshdoost, Vahid, Siavoshani, Asal Yousefi

“…The interactions between B 12 N 12 and inorganic aromatic molecules (B 3 N 3 H 6 , B 3 P 3 H 6 , B 3 O 3 H 3 , B 3 S 3 H 3 ) have been investigated at the…”
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Interaction between Phosgene and B12N12 Nano-Cluster: A Computational Investigation by Amiri, Asma, Ghiasi, Reza, Zare, Karim, Fazaeli, Reza

“…This study investigated the interaction between B 12 N 12 and M + @B 12 N 12 (M + = Na + , K + , Sc + ) nano-cluster with phosgene gas using CAM-B3LYP6…”
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The Study of DFT and TD-DFT Series of Guaiazulenic Substituted Azobenzene Containing Chromophores for DSSC Materials by Ghiasi, Reza, Daneshdoost, Vahid, Tale, Rose, Sivaoshani, Asal Yousefi

“…This study used a series of guaiazulenic substituted azobenzene holding chromophores to utilize them in dye-sensitized solar cells (DSSCs). The density…”
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Comparative evaluation of autologous platelet-rich plasma and platelet lysate in patients with knee osteoarthritis by Hosseini, Sareh, Soltani-Zangbar, Mohammad Sadegh, Zamani, Majid, Yaghoubi, Yoda, Rikhtegar Ghiasi, Reza, Motavalli, Roza, Ghassabi, Ali, Iranzad, Rahim, Mehdizadeh, Amir, Shakouri, Seyed Kazem, Pishgahi, Alireza, Yousefi, Mehdi

“…Autologous platelet-rich plasma (PRP) and platelet lysate (PL) are nowadays promising candidates in the treatment of articular cartilage lesions. We aimed to…”
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Effects of External Electric Field on the Hydrolysis of Cisplatin: A Density Functional Theory Approach by Norouzi, P., Ghiasi, Reza, Fazaeli, Reza

“…In this study, hydrolysis of the anticancer drug cis -PtCl 2 (NH 3 ) 2 complex in the absence and presence of external electric field (EEF) has been studied…”
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