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Toward prediction of the precatalyst activation mechanism through the cross‐coupling reactions: Reduction of Pd(II) to Pd(0) in precatalyst of the type Pd‐PEPPSI

Journal of computational chemistry, 2020-10, Vol.41 (26), p.2296-2309

2020

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Comparison of Various Functionally Graded Femoral Prostheses by Finite Element Analysis

TheScientificWorld, 2014-01, Vol.2014 (2014), p.1-17

2014

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An experimental study of naturally driven heated air flow in a vertical pipe

Energy and buildings, 2011, Vol.43 (1), p.126-129

2011

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Structural, theoretical and multinuclear NMR study of mercury(II) complexes of phosphorus ylides: Mono and binuclear complexes

Polyhedron, 2008-06, Vol.27 (8), p.2015-2021

2008

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N-Heterocyclic carbene or phosphorus ylide: which one forms a stronger bond with group 11 metals? A theoretical study

Dalton transactions : an international journal of inorganic chemistry, 2017-01, Vol.46 (1), p.207-220

2017

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New complexes of Ni(II) and Cu(II) with tridentate ONO Schiff base ligand: synthesis, crystal structures, electrochemical and theoretical investigation

Journal of the Iranian Chemical Society, 2018-10, Vol.15 (10), p.2229-2240

2018

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ZrCl4 or NH4VO3 as a versatile catalyst for the capable synthesis of xanthenediones and their corresponding theoretical studies

Inorganic chemistry communications, 2022-07, Vol.141, p.109582, Article 109582

2022

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Investigation of gas injection flooding performance as enhanced oil recovery method

Journal of natural gas science and engineering, 2016-02, Vol.29, p.37-45

2016

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Synthesis, structural characterization, DFT and molecular simulation study of new zinc-Schiff base complex and its application as a precursor for preparation of ZnO nanoparticle

Journal of molecular structure, 2020-05, Vol.1207, p.127715, Article 127715

2020

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A task-specific phosphonium ionic liquid as an efficient extractant for green desulfurization of liquid fuel: An experimental and computational study

Chemical engineering journal (Lausanne, Switzerland : 1996), 2016-07, Vol.295, p.500-508

2016

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Nature of C → E and ME bonds in [Cp(CO)2ME ← NHC(R)]+ (E = Si, Ge, Sn, pb; M: Cr, Mo, w; R = H, F, Cl, Br, CH3, Ph, dipp, Si(CH3)3) complexes

Polyhedron, 2021-01, Vol.193, Article 114899

2021

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Towards computational prediction of anti-cancer activity: Making connection between IC50 values and metal–ligand interaction energies in some NHC complexes of groups 10 and 11

Journal of molecular liquids, 2021-11, Vol.341, p.117310, Article 117310

2021

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Nature of C → E and M E bonds in [Cp(CO)2M E ← NHC(R)]+ (E = Si, Ge, Sn, pb; M: Cr, Mo, w; R = H, F, Cl, Br, CH3, Ph, dipp, Si(CH3)3) complexes

Polyhedron, 2021-01, Vol.193, p.114899, Article 114899

2021

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Coordination chemistry of some new Mn(II), Cd(II) and Zn(II) macrocyclic Schiff base complexes containing a homopiperazine head unit. Spectral, X-ray crystal structural, theoretical studies and anticancer activity

Inorganica Chimica Acta, 2019-05, Vol.490, p.294-302

2019

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A modified method for detection of interface and onset point in the asphaltenic fluids

Energy sources. Part A, Recovery, utilization, and environmental effects, 2020-08, Vol.ahead-of-print (ahead-of-print), p.1-9

2020

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Fe3O4@SiO2@Methotrexate as efficient and nanomagnetic catalyst for the synthesis of 9-(aryl)thiazolo [4,5-d] [1,2,4]triazolo [1,5-a]pyrimidin-2(3H)-ones via a cooperative anomeric based oxidation: A joint experimental and computational mechanistic study

Journal of molecular structure, 2022-02, Vol.1250, p.131769, Article 131769

2022

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A comparison of donor–acceptor interactions of N-heterocyclic carbenes and sulfonium ylides in coordination with coinage metal ions

Polyhedron, 2019-01, Vol.157, p.208-218

2019

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Cadmium (II) macrocyclic Schiff-base complexes containing piperazine moiety: Synthesis, spectroscopic, X-ray structure, theoretical and antibacterial studies

Journal of molecular structure, 2018-03, Vol.1155, p.196-204

2018

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Synthesis of a tertiary amine by direct reductive amination of a carbonyl compound to form a scorpionate ligand; formation of Mn (II), Zn (II) and Cd (II) complexes, DFT calculations and, molecular docking studies

Journal of molecular structure, 2021-01, Vol.1224, p.129119, Article 129119

2021

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A theoretical study on the importance of steric effects, electronic properties, interaction and solvation energies in the ‘host–guest’ chemistry of protonated azacryptands and halide anions

Tetrahedron, 2013-11, Vol.69 (44), p.9183-9191

2013

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Green fuel through green route by using a task-specific and neutral phosphonium ionic liquid: A joint experimental and theoretical study

Chemical engineering journal (Lausanne, Switzerland : 1996), 2017-02, Vol.309, p.480-488

2017

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Energy decomposition analysis of the metal-imine bond in [(CO) 4M–SB] (M = Cr, Mo, W; SB: RHC N–CH 2CH 2–N CHR)

Journal of organometallic chemistry, 2012, Vol.697 (1), p.74-79

2012

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Some new morpholine-based Schiff-base complexes; Synthesis, characterization, anticancer activities and theoretical studies

Inorganica Chimica Acta, 2020-12, Vol.513, p.119935, Article 119935

2020

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Regioselective Green Electrochemical Approach to the Synthesis of Nitroacetaminophen Derivatives

Organic letters, 2015-10, Vol.17 (19), p.4666-4669

2015

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Unsymmetrical Diaryl Sulfones through Electrochemical Oxidation of Fast Violet B in the Presence of Aryl Sulfinic Acids

Journal of the Electrochemical Society, 2016, Vol.163 (14), p.G211-G218

2016

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Toward prediction of the precatalyst activation mechanism through the cross‐coupling reactions: Reduction of Pd(II) to Pd(0) in precatalyst of the type Pd‐PEPPSI

Comparison of Various Functionally Graded Femoral Prostheses by Finite Element Analysis

An experimental study of naturally driven heated air flow in a vertical pipe

Structural, theoretical and multinuclear NMR study of mercury(II) complexes of phosphorus ylides: Mono and binuclear complexes

N-Heterocyclic carbene or phosphorus ylide: which one forms a stronger bond with group 11 metals? A theoretical study

New complexes of Ni(II) and Cu(II) with tridentate ONO Schiff base ligand: synthesis, crystal structures, electrochemical and theoretical investigation

ZrCl4 or NH4VO3 as a versatile catalyst for the capable synthesis of xanthenediones and their corresponding theoretical studies

Investigation of gas injection flooding performance as enhanced oil recovery method

Synthesis, structural characterization, DFT and molecular simulation study of new zinc-Schiff base complex and its application as a precursor for preparation of ZnO nanoparticle

A task-specific phosphonium ionic liquid as an efficient extractant for green desulfurization of liquid fuel: An experimental and computational study

Nature of C → E and ME bonds in [Cp(CO)2ME ← NHC(R)]+ (E = Si, Ge, Sn, pb; M: Cr, Mo, w; R = H, F, Cl, Br, CH3, Ph, dipp, Si(CH3)3) complexes

Towards computational prediction of anti-cancer activity: Making connection between IC50 values and metal–ligand interaction energies in some NHC complexes of groups 10 and 11

Nature of C → E and M E bonds in [Cp(CO)2M E ← NHC(R)]+ (E = Si, Ge, Sn, pb; M: Cr, Mo, w; R = H, F, Cl, Br, CH3, Ph, dipp, Si(CH3)3) complexes

Coordination chemistry of some new Mn(II), Cd(II) and Zn(II) macrocyclic Schiff base complexes containing a homopiperazine head unit. Spectral, X-ray crystal structural, theoretical studies and anticancer activity

A modified method for detection of interface and onset point in the asphaltenic fluids

Fe3O4@SiO2@Methotrexate as efficient and nanomagnetic catalyst for the synthesis of 9-(aryl)thiazolo [4,5-d] [1,2,4]triazolo [1,5-a]pyrimidin-2(3H)-ones via a cooperative anomeric based oxidation: A joint experimental and computational mechanistic study

A comparison of donor–acceptor interactions of N-heterocyclic carbenes and sulfonium ylides in coordination with coinage metal ions

Cadmium (II) macrocyclic Schiff-base complexes containing piperazine moiety: Synthesis, spectroscopic, X-ray structure, theoretical and antibacterial studies

Synthesis of a tertiary amine by direct reductive amination of a carbonyl compound to form a scorpionate ligand; formation of Mn (II), Zn (II) and Cd (II) complexes, DFT calculations and, molecular docking studies

A theoretical study on the importance of steric effects, electronic properties, interaction and solvation energies in the ‘host–guest’ chemistry of protonated azacryptands and halide anions

Green fuel through green route by using a task-specific and neutral phosphonium ionic liquid: A joint experimental and theoretical study

Energy decomposition analysis of the metal-imine bond in [(CO) 4M–SB] (M = Cr, Mo, W; SB: RHC N–CH 2CH 2–N CHR)

Some new morpholine-based Schiff-base complexes; Synthesis, characterization, anticancer activities and theoretical studies

Regioselective Green Electrochemical Approach to the Synthesis of Nitroacetaminophen Derivatives

Unsymmetrical Diaryl Sulfones through Electrochemical Oxidation of Fast Violet B in the Presence of Aryl Sulfinic Acids

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