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Effect of DFT Methods and Dispersion Correction Models in ONIOM Methodology on the Activation Energy of Butadiene Polymerization on a Neodymium‐Based Ziegler–Natta Catalyst

International journal of quantum chemistry, 2024-08, Vol.124 (16), p.n/a

2024

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DFT and ONIOM Simulation of 1,3-Butadiene Polymerization Catalyzed by Neodymium-Based Ziegler-Natta System

Polymers, 2023-02, Vol.15 (5), p.1166

2023

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Quantum-chemical simulations of the hydration of Pb(II) ion: structure, hydration energies, and pKa1 value

Journal of molecular modeling, 2018-08, Vol.24 (8), p.193-193, Article 193

2018

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The role of water molecular structuring in the formation of the inclusion compounds based on cucurbit[8]uril and trans-[Co(en)2Cl2]+, trans-[Ru(en)2Cl2]+ complexes: a DFT examination

Journal of inclusion phenomena and macrocyclic chemistry, 2022-08, Vol.102 (7-8), p.653-662

2022

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Formation of aqua and tetraammine Cu(II) complexes inside the cavities of cucurbit[6,8]urils: A DFT forecast

International journal of quantum chemistry, 2019-05, Vol.119 (9), p.n/a

2019

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Rational design of efficient nanosensor for glyphosate and temperature out of terbium complexes with 1,3-diketone calix[4]arenes

Sensors and actuators. B, Chemical, 2022-01, Vol.350, p.130845, Article 130845

2022

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Role of PSS-based assemblies in stabilization of Eu and Sm luminescent complexes and their thermoresponsive luminescence

Colloids and surfaces, B, Biointerfaces, 2022-09, Vol.217, p.112664-112664, Article 112664

2022

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Modulating the Inclusive and Coordinating Ability of Thiacalix[4]arene and Its Antenna Effect on Yb3-Luminescence via Upper-Rim Substitution

Molecules (Basel, Switzerland), 2022-10, Vol.27 (20), p.6793

2022

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Modulating the Inclusive and Coordinating Ability of Thiacalix[4]arene and Its Antenna Effect on Yb[sup.3+]-Luminescence via Upper-Rim Substitution

Molecules (Basel, Switzerland), 2022-10, Vol.27 (20)

2022

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Water structuring inside the cavities of cucurbit[n]urils (n = 5–8): a quantum-chemical forecast

Journal of inclusion phenomena and macrocyclic chemistry, 2017-12, Vol.89 (3-4), p.299-313

2017

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A simple synthetic approach to enhance the thermal luminescence sensitivity of Tb3+ complexes with thiacalix[4]arene derivatives through upper-rim bromination

Dalton transactions : an international journal of inorganic chemistry, 2020-06, Vol.49 (24), p.8298-8313

2020

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Structural and photophysical properties of Tb3+-tetra-1,3-diketonate complexes controlled by calix[4]arene-tetrathiacalix[4]arene scaffolds

Dalton transactions : an international journal of inorganic chemistry, 2019-03, Vol.48 (12), p.3930-3940

2019

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A simple synthetic approach to enhance the thermal luminescence sensitivity of Tb complexes with thiacalix[4]arene derivatives through upper-rim bromination

Dalton transactions : an international journal of inorganic chemistry, 2020-06, Vol.49 (24), p.8298-8313

2020

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Chemical and biological properties of a supramolecular complex of tuftsin and cucurbit[7]uril

International immunopharmacology, 2017-06, Vol.47, p.199-205

2017

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Structural and photophysical properties of Tb 3+ -tetra-1,3-diketonate complexes controlled by calix[4]arene-tetrathiacalix[4]arene scaffolds

Dalton transactions : an international journal of inorganic chemistry, 2019-03, Vol.48 (12), p.3930-3940

2019

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Formation of Pb(III) Intermediates in the Electrochemically Controlled Pb(II)/PbO2 System

Environmental science & technology, 2012-02, Vol.46 (3), p.1430-1438

2012

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Formation Thermodynamics of Cucurbit[6]uril Macrocycle Molecules: A Theory Study

The journal of physical chemistry. B, 2008-09, Vol.112 (38), p.12010-12013

2008

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Influence of Dispersion Interactions in the Diels-Alder Reaction of Cyclopentadiene, Anthracene and Tetracene with C60: A DFT Examination

Current organic chemistry, 2023-01, Vol.27 (21), p.1909-1915

2023

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Silver mediated duplex-type complexes of pyrimidinophanes and their acyclic counterparts

RSC advances, 2015-01, Vol.5 (21), p.1617-1628

2015

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Comparative ONIOM modeling of 1,3‐butadiene polymerization using Nd(III) and Gd(III) Ziegler–Natta catalyst systems

International journal of quantum chemistry, 2024-01, Vol.124 (1), p.n/a

2024

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Theoretical Study of the Halogen Concentration Effect on the 1,3-Butadiene Polymerization Catalyzed by the Neodymium-Based Ziegler–Natta System

Reactions (Basel, Switzerland), 2024-10, Vol.5 (4), p.753-764

2024

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Conjugated 1,3-diketone calix[4]arenes: synthesis, complexation and structure-dependent sensitizing of Eu3+-luminescence

Polyhedron, 2024-12, Vol.264, p.117271, Article 117271

2024

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NMR and DFT-study of new luminescent Eu3+ complexes based on calix[4]arenes with 1,2,3-triazole and 1,3-diketone groups

Inorganica Chimica Acta, 2024-02, Vol.561, p.121848, Article 121848

2024

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Quantum-chemical simulations of the hydration of Pb(II) ion: structure, hydration energies, and pK a1 value

Journal of molecular modeling, 2018-01, Vol.24 (8), p.1-12

2018

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Correction: A simple synthetic approach to enhance the thermal luminescence sensitivity of Tb 3+ complexes with thiacalix[4]arene derivatives through upper-rim bromination

Dalton transactions : an international journal of inorganic chemistry, 2020-08, Vol.49 (30), p.10661-10661

2020

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Effect of DFT Methods and Dispersion Correction Models in ONIOM Methodology on the Activation Energy of Butadiene Polymerization on a Neodymium‐Based Ziegler–Natta Catalyst

DFT and ONIOM Simulation of 1,3-Butadiene Polymerization Catalyzed by Neodymium-Based Ziegler-Natta System

Quantum-chemical simulations of the hydration of Pb(II) ion: structure, hydration energies, and pKa1 value

The role of water molecular structuring in the formation of the inclusion compounds based on cucurbit[8]uril and trans-[Co(en)2Cl2]+, trans-[Ru(en)2Cl2]+ complexes: a DFT examination

Formation of aqua and tetraammine Cu(II) complexes inside the cavities of cucurbit[6,8]urils: A DFT forecast

Rational design of efficient nanosensor for glyphosate and temperature out of terbium complexes with 1,3-diketone calix[4]arenes

Role of PSS-based assemblies in stabilization of Eu and Sm luminescent complexes and their thermoresponsive luminescence

Modulating the Inclusive and Coordinating Ability of Thiacalix[4]arene and Its Antenna Effect on Yb3-Luminescence via Upper-Rim Substitution

Modulating the Inclusive and Coordinating Ability of Thiacalix[4]arene and Its Antenna Effect on Yb[sup.3+]-Luminescence via Upper-Rim Substitution

Water structuring inside the cavities of cucurbit[n]urils (n = 5–8): a quantum-chemical forecast

A simple synthetic approach to enhance the thermal luminescence sensitivity of Tb3+ complexes with thiacalix[4]arene derivatives through upper-rim bromination

Structural and photophysical properties of Tb3+-tetra-1,3-diketonate complexes controlled by calix[4]arene-tetrathiacalix[4]arene scaffolds

A simple synthetic approach to enhance the thermal luminescence sensitivity of Tb complexes with thiacalix[4]arene derivatives through upper-rim bromination

Chemical and biological properties of a supramolecular complex of tuftsin and cucurbit[7]uril

Structural and photophysical properties of Tb 3+ -tetra-1,3-diketonate complexes controlled by calix[4]arene-tetrathiacalix[4]arene scaffolds

Formation of Pb(III) Intermediates in the Electrochemically Controlled Pb(II)/PbO2 System

Formation Thermodynamics of Cucurbit[6]uril Macrocycle Molecules: A Theory Study

Influence of Dispersion Interactions in the Diels-Alder Reaction of Cyclopentadiene, Anthracene and Tetracene with C60: A DFT Examination

Silver mediated duplex-type complexes of pyrimidinophanes and their acyclic counterparts

Comparative ONIOM modeling of 1,3‐butadiene polymerization using Nd(III) and Gd(III) Ziegler–Natta catalyst systems

Theoretical Study of the Halogen Concentration Effect on the 1,3-Butadiene Polymerization Catalyzed by the Neodymium-Based Ziegler–Natta System

Conjugated 1,3-diketone calix[4]arenes: synthesis, complexation and structure-dependent sensitizing of Eu3+-luminescence

NMR and DFT-study of new luminescent Eu3+ complexes based on calix[4]arenes with 1,2,3-triazole and 1,3-diketone groups

Quantum-chemical simulations of the hydration of Pb(II) ion: structure, hydration energies, and pK a1 value

Correction: A simple synthetic approach to enhance the thermal luminescence sensitivity of Tb 3+ complexes with thiacalix[4]arene derivatives through upper-rim bromination

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