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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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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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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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Quinoline derivatives as possible lead compounds for anti-malarial drugs: Spectroscopic, DFT and MD study

Arabian journal of chemistry, 2020-01, Vol.13 (1), p.632-648

2020

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Design of Novel Membranes for the Efficient Separation of Bee Alarm Pheromones in Portable Membrane Inlet Mass Spectrometric Systems

International journal of molecular sciences, 2024-08, Vol.25 (16), p.8599

2024

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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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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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Hybrid and bioactive cocrystals of pyrazinamide with hydroxybenzoic acids: Detailed study of structure, spectroscopic characteristics, other potential applications and noncovalent interactions using SAPT

Journal of molecular structure, 2020-02, Vol.1202, p.127316, Article 127316

2020

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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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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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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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Investigation of the reactivity properties of a thiourea derivative with anticancer activity by DFT and MD simulations

Journal of molecular modeling, 2021-08, Vol.27 (8), p.217-217, Article 217

2021

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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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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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Electronic structure of yttrium-doped zinc ferrite – Insights from experiment and theory

Journal of alloys and compounds, 2020-11, Vol.842, p.155704, Article 155704

2020

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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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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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Theoretical investigation of loratadine reactivity in order to understand its degradation properties: DFT and MD study

Journal of molecular modeling, 2016-10, Vol.22 (10), p.240-14, Article 240

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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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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Efficiency of La-doped TiO2 calcined at different temperatures in photocatalytic degradation of β-blockers

Arabian journal of chemistry, 2019-12, Vol.12 (8), p.5355-5369

2019

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Experimental and theoretical insights into the photoinduced degradation of nadolol in the Danube River through catalytic oxidation with radical species

Catalysis communications, 2023-08, Vol.181, p.106729, Article 106729

2023

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Photocatalytic Application of Polymers in Removing Pharmaceuticals from Water: A Comprehensive Review

Catalysts, 2024-07, Vol.14 (7), p.447

2024

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Fullerene C 24 as a potential carrier of ephedrine drug – a computational study of interactions and influence of temperature

Physical chemistry chemical physics : PCCP, 2019-11, Vol.21 (42), p.23329-23337

2019

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Synthesis, spectroscopic characterization, reactive properties by DFT calculations, molecular dynamics simulations and biological evaluation of Schiff bases tethered 1,2,4-triazole and pyrazole rings

Journal of molecular structure, 2019-02, Vol.1177, p.47-54

2019

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

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

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

Quinoline derivatives as possible lead compounds for anti-malarial drugs: Spectroscopic, DFT and MD study

Design of Novel Membranes for the Efficient Separation of Bee Alarm Pheromones in Portable Membrane Inlet Mass Spectrometric Systems

Optoelectronic properties of curved carbon systems

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

Hybrid and bioactive cocrystals of pyrazinamide with hydroxybenzoic acids: Detailed study of structure, spectroscopic characteristics, other potential applications and noncovalent interactions using SAPT

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

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

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

Investigation of the reactivity properties of a thiourea derivative with anticancer activity by DFT and MD simulations

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

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

Electronic structure of yttrium-doped zinc ferrite – Insights from experiment and theory

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

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

Theoretical investigation of loratadine reactivity in order to understand its degradation properties: DFT and MD study

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

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

Efficiency of La-doped TiO2 calcined at different temperatures in photocatalytic degradation of β-blockers

Experimental and theoretical insights into the photoinduced degradation of nadolol in the Danube River through catalytic oxidation with radical species

Photocatalytic Application of Polymers in Removing Pharmaceuticals from Water: A Comprehensive Review

Fullerene C 24 as a potential carrier of ephedrine drug – a computational study of interactions and influence of temperature

Synthesis, spectroscopic characterization, reactive properties by DFT calculations, molecular dynamics simulations and biological evaluation of Schiff bases tethered 1,2,4-triazole and pyrazole rings

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