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Zeolites as Adsorbents and Photocatalysts for Removal of Dyes from the Aqueous Environment

Molecules (Basel, Switzerland), 2022-10, Vol.27 (19), p.6582

2022

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Photocatalytic Activity of the V2O5 Catalyst toward Selected Pharmaceuticals and Their Mixture: Influence of the Molecular Structure on the Efficiency of the Process

Molecules (Basel, Switzerland), 2023-01, Vol.28 (2), p.655

2023

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Photocatalytic application of bacterial-derived biopolymer in removing pharmaceutical contaminants from water

Catalysis communications, 2024-01, Vol.186, p.106821, Article 106821

2024

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Atomistica.online - web application for generating input files for ORCA molecular modelling package made with the Anvil platform

Molecular simulation, 2023-01, Vol.49 (1), p.117-123

2023

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Tumoricidal Potential of Novel Amino-1,10-phenanthroline Derived Imine Ligands: Chemical Preparation, Structure, and Biological Investigations

Molecules (Basel, Switzerland), 2020-06, Vol.25 (12), p.2865

2020

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Self-Cleaning and Charge Transport Properties of Foils Coated with Acrylic Paint Containing TiO2 Nanoparticles

Inorganics, 2024-01, Vol.12 (1), p.35

2024

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Novel Benzimidazole Derived Imine Ligand and Its Co(III) and Cu(II) Complexes as Anticancer Agents: Chemical Synthesis, DFT Studies, In Vitro and In Vivo Biological Investigations

Pharmaceuticals (Basel, Switzerland), 2023-01, Vol.16 (1), p.125

2023

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Photocatalytic decomposition of selected biologically active compounds in environmental waters using TiO2/polyaniline nanocomposites: Kinetics, toxicity and intermediates assessment

Environmental pollution (1987), 2018-08, Vol.239, p.457-465

2018

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Optoelectronic properties of curved carbon systems

Carbon (New York), 2017-01, Vol.111, p.371-379

2017

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Interactions of Schiff base compounds and their coordination complexes with the drug cisplatin

New journal of chemistry, 2018, Vol.42 (8), p.5834-5843

2018

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Exploring the detailed spectroscopic characteristics, chemical and biological activity of two cyanopyrazine-2-carboxamide derivatives using experimental and theoretical tools

Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy, 2020-01, Vol.224, p.117414, Article 117414

2020

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Titanium Dioxide as the Most Used Photocatalyst for Water Purification: An Overview

Catalysts, 2023-01, Vol.13 (1), p.26

2023

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Investigation of Pharmaceutical Importance of 2H-Pyran-2-One Analogues via Computational Approaches

Symmetry (Basel), 2021-09, Vol.13 (9), p.1619

2021

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Online and desktop graphical user interfaces for xtb programme from atomistica.online platform

Molecular simulation, 2024-06, Vol.50 (7-9), p.560-570

2024

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Computational evaluation of the reactivity and pharmaceutical potential of an organic amine: A DFT, molecular dynamics simulations and molecular docking approach

Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy, 2019-11, Vol.222, p.117188-117188, Article 117188

2019

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4-[(4-acetylphenyl)amino]-2-methylidene-4-oxobutanoic acid, a newly synthesized amide with hydrophilic and hydrophobic segments: Spectroscopic characterization and investigation of its reactive properties

Journal of the Serbian Chemical Society, 2018, Vol.83 (1), p.1-18

2018

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Synthesis of 5-(5-methyl-benzofuran-3-ylmethyl)-3H- [1, 3, 4] oxadiazole-2-thione and investigation of its spectroscopic, reactivity, optoelectronic and drug likeness properties by combined computational and experimental approach

Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy, 2018-12, Vol.205, p.95-110

2018

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Stability and reactivity study of bio-molecules brucine and colchicine towards electrophile and nucleophile attacks: Insight from DFT and MD simulations

Journal of molecular liquids, 2021-08, Vol.335, p.116192, Article 116192

2021

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Concentration and solvent dependent SERS, DFT, MD simulations and molecular docking studies of a thioxothiazolidine derivative with antimicrobial properties

Journal of molecular liquids, 2021-05, Vol.329, p.115582, Article 115582

2021

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Experimental and computational study of hydrolysis and photolysis of antibiotic ceftriaxone: Degradation kinetics, pathways, and toxicity

The Science of the total environment, 2021-05, Vol.768, p.144991, Article 144991

2021

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Hydrogen storage properties of sumanene

International journal of hydrogen energy, 2013-09, Vol.38 (27), p.12190-12198

2013

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Synthesis and spectroscopic study of three new oxadiazole derivatives with detailed computational evaluation of their reactivity and pharmaceutical potential

Journal of molecular structure, 2018-12, Vol.1173, p.469-480

2018

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Optoelectronic properties of the newly designed 1,3,5-triazine derivatives with isatin, chalcone and acridone moieties

Computational and theoretical chemistry, 2021-03, Vol.1197, p.113160, Article 113160

2021

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Investigation of boron modified graphene nanostructures; optoelectronic properties of graphene nanoparticles and transport properties of graphene nanosheets

The Journal of physics and chemistry of solids, 2016-11, Vol.98, p.156-166

2016

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Sumanene as a delivery system for 5-fluorouracil drug – DFT, SAPT and MD study

Journal of molecular liquids, 2021-11, Vol.342, p.117526, Article 117526

2021

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Zeolites as Adsorbents and Photocatalysts for Removal of Dyes from the Aqueous Environment

Photocatalytic Activity of the V2O5 Catalyst toward Selected Pharmaceuticals and Their Mixture: Influence of the Molecular Structure on the Efficiency of the Process

Photocatalytic application of bacterial-derived biopolymer in removing pharmaceutical contaminants from water

Atomistica.online - web application for generating input files for ORCA molecular modelling package made with the Anvil platform

Tumoricidal Potential of Novel Amino-1,10-phenanthroline Derived Imine Ligands: Chemical Preparation, Structure, and Biological Investigations

Self-Cleaning and Charge Transport Properties of Foils Coated with Acrylic Paint Containing TiO2 Nanoparticles

Novel Benzimidazole Derived Imine Ligand and Its Co(III) and Cu(II) Complexes as Anticancer Agents: Chemical Synthesis, DFT Studies, In Vitro and In Vivo Biological Investigations

Photocatalytic decomposition of selected biologically active compounds in environmental waters using TiO2/polyaniline nanocomposites: Kinetics, toxicity and intermediates assessment

Optoelectronic properties of curved carbon systems

Interactions of Schiff base compounds and their coordination complexes with the drug cisplatin

Exploring the detailed spectroscopic characteristics, chemical and biological activity of two cyanopyrazine-2-carboxamide derivatives using experimental and theoretical tools

Titanium Dioxide as the Most Used Photocatalyst for Water Purification: An Overview

Investigation of Pharmaceutical Importance of 2H-Pyran-2-One Analogues via Computational Approaches

Online and desktop graphical user interfaces for xtb programme from atomistica.online platform

Computational evaluation of the reactivity and pharmaceutical potential of an organic amine: A DFT, molecular dynamics simulations and molecular docking approach

4-[(4-acetylphenyl)amino]-2-methylidene-4-oxobutanoic acid, a newly synthesized amide with hydrophilic and hydrophobic segments: Spectroscopic characterization and investigation of its reactive properties

Synthesis of 5-(5-methyl-benzofuran-3-ylmethyl)-3H- [1, 3, 4] oxadiazole-2-thione and investigation of its spectroscopic, reactivity, optoelectronic and drug likeness properties by combined computational and experimental approach

Stability and reactivity study of bio-molecules brucine and colchicine towards electrophile and nucleophile attacks: Insight from DFT and MD simulations

Concentration and solvent dependent SERS, DFT, MD simulations and molecular docking studies of a thioxothiazolidine derivative with antimicrobial properties

Experimental and computational study of hydrolysis and photolysis of antibiotic ceftriaxone: Degradation kinetics, pathways, and toxicity

Hydrogen storage properties of sumanene

Synthesis and spectroscopic study of three new oxadiazole derivatives with detailed computational evaluation of their reactivity and pharmaceutical potential

Optoelectronic properties of the newly designed 1,3,5-triazine derivatives with isatin, chalcone and acridone moieties

Investigation of boron modified graphene nanostructures; optoelectronic properties of graphene nanoparticles and transport properties of graphene nanosheets

Sumanene as a delivery system for 5-fluorouracil drug – DFT, SAPT and MD study

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