CSL Digital Products

CSL Digital Products presents products based on our recent scientific publications as follows below. Please find the information about the products categories and description lower

V. Vorontsov, Photocatalytic Purification and Disinfection of Air, in: Photocatalysis: Applications, Editors: Dionysios D Dionysiou, Gianluca Li Puma, Jinhua Ye, Jenny Schneider, Detlef Bahnemann, RSC, 2016, pp. 174 – 203, DOI: 10.1039/9781782627104-00174, Print ISBN: 978-1-78262-709-8.

A. V. Vorontsov, P. G. Smirniotis, Photocatalytic transformations of sulfur-based organic compounds, in: M. Anpo, P. V. Kamat (Eds.), Environmentally benign photocatalysts. Applications of titanium oxide - based materials, Springer, 2010, pp. 579 - 621, ISBN 978-0-387-48441-9.

A. V. Vorontsov*, P. G. Smirniotis, U. Kumar, A DFT study on single Brønsted acid sites in zeolite beta and their interaction with probe molecules, Catalysts, 2023, v. 13, No. 5, 833. https://doi.org/10.3390/catal13050833

A. Verma, S. Saini, B. Sharma, V. Verma, B. Behera, R. Singh, S. K. Ganguly, A. Ray, A. Vorontsov, U. Kumar, EDTA incorporated Fe-Zn double metal cyanide catalyst for the controlled synthesis of polyoxypropylene glycol, Journal of Polymer Research, 2023, v. 30, article 62. https://doi.org/10.1007/s10965-022-03407-6

A. V. Vorontsov, P. G. Smirniotis, Advancements in hydrogen energy research with the assistance of computational chemistry, International Journal of Hydrogen Energy, 2023. https://doi.org/10.1016/j.ijhydene.2022.12.356

A. V. Vorontsov, P. G. Smirniotis, DFT study on the stability and the acid strength of Brønsted acid sites in zeolite β, Journal of Physical Chemistry A, 2022, v. 126, pp. 7840 – 7851. DOI: 10.1021/acs.jpca.2c04872, https://doi.org/10.1021/acs.jpca.2c04872.

A. V. Vorontsov, H. Valdés, P. G. Smirniotis, Y. Paz, Computational models of (001) faceted anatase TiO₂ nanoparticles, Journal of Chemical Technology and Biotechnology, 2020, v. 95, pp. 2750 - 2760. DOI: 10.1002/jctb.6401, https://doi.org/10.1002/jctb.6401

A. V. Vorontsov, H. Valdés, P. G. Smirniotis, Y. Paz, Recent advancements in the understanding of the surface chemistry in TiO₂ photocatalysis, Surfaces, 2020, v. 3, No. 1, pp. 72 – 92. https://doi.org/10.3390/surfaces3010008

Alexander V. Vorontsov, Héctor Valdés, Panagiotis G. Smirniotis, Design of active sites in zeolite catalysts using modern semiempirical methods: the case of mordenite, Computational and Theoretical Chemistry, 2019, v. 1166, p. 112572. Doi: 10.1016/j.comptc.2019.112572, https://doi.org/10.1016/j.comptc.2019.112572

V. S. Drozd, N. A. Zybina, K. E. Abramova, M. Yu. Parfenov, U. Kumar, H. Valdes, P. G. Smirniotis, A. V. Vorontsov, Oxygen vacancies in nano-sized TiO₂ anatase nanoparticles, Solid State Ionics, 2019, v. 339, 115009. DOI: 10.1016/j.ssi.2019.115009, https://doi.org/10.1016/j.ssi.2019.115009

Alexander V. Vorontsov, Héctor Valdés, Insights into the visible light photocatalytic activity of S-doped hydrated TiO₂, International Journal of Hydrogen Energy, 2019, v. 44, No. 33, pp. 17963 – 17973. DOI: 10.1016/j.ijhydene.2019.05.103, https://doi.org/10.1016/j.ijhydene.2019.05.103

Alexander V. Vorontsov, Héctor Valdés, Quantum Size Effect and Visible Light Activity of Anatase Nanosheet Quantum Dots, Journal of Photochemistry and Photobiology A: Chemistry, 2019, v. 379, pp. 39 - 46. DOI: 10.1016/j.photochem.2019.05.001, https://doi.org/10.1016/j.jphotochem.2019.05.001

A. V. Vorontsov, P. G. Smirniotis, Semiempirical computational study of oxygen vacancies in a decahedral anatase nanoparticle, International Journal of Quantum Chemistry, 2019, v. 119, no. 5, e25806. DOI: 10.1002/qua.25806, https://doi.org/10.1002/qua.25806

A. V. Vorontsov, P. G. Smirniotis, Structure, electronic and optical properties of bilayer anatase nanoribbons, Computational Materials Science, 2018, v. 155, pp. 266 – 281. DOI: 10.1016/j.commatsci.2018.08.052, https://doi.org/10.1016/j.commatsci.2018.08.052

A. V. Vorontsov, P. G. Smirniotis, Size and surface groups effects in decahedral anatase nanoparticles for photocatalytic applications, Journal of Photochemistry and Photobiology A: Chemistry, 2018, v. 363, pp. 51 - 60. DOI: 10.1016/j.jphotochem.2018.05.031, https://doi.org/10.1016/j.jphotochem.2018.05.031

A. V. Vorontsov, Structural and electronic effects in acetone adsorption over TiO₂ anatase clusters as the first stage of photocatalytic oxidation, Journal of Nanoparticle Research, 2017, v. 19, No. 9, article 326. DOI: 10.1007/s11051-017-4025-1, https://doi.org/10.1007/s11051-017-4025-1

A. V. Vorontsov, Cluster models of photocatalytic anatase TiO₂ nanoparticles and their computational characterization, Catalysis Today, 2015, v. 252, No. 1, pp. 168 - 176. DOI: 10.1016/j.cattod.2014.10.017, https://doi.org/10.1016/j.cattod.2014.10.017

Models

Construction and functional materials are the basis of the modern civilization. Computational approach provides insights into the structure and properties of materials. Recently developed artificial intelligence methods allow carrying out high throughput development of novel materials and processes. Especially insightful are the results on nanoparticles - a new frontier in the materials. 

To browse digital 3D models of nanoparticles of different materials please click Models of Nanoparticles. 

To browse digital 3D models of bulk materials please click Materials Models

Titanium Dioxide

Titanium dioxide is a multi million tons chemical product. It is produced as powder. The powder consists of primary particles that stick together to form secondary larger particles. The primary particles have sizes from few nanometers to hundreds of nanometers. Modeling of titanium dioxide has opened up new insights into its properties and created background for development of novel advanced products. 

To browse developed digital 3D models of titanium dioxide nanoparticles please click TiO₂ Nanoparticles.   

To learn more about titanium dioxide and its nanoparticles please go to Information about TiO₂ .

Titanium dioxide is famous for its applications in photocatalysis, a novel technology for environment purification and energy production. To learn more about photocatalysis click photocatalysis.

Adsorption Complexes

Adsorption complexes are formed when molecules get adsorbed (attached) to the surface of solid material. Adsorption is an essential step of heterogeneous catalytic reactions. Therefore, knowledge on adsorption complexes opens prospects to creation of advanced next generation catalysts. Inherent and still unexplored heterogeneity of the surface of nanomaterials is the key to development of catalytic materials of the future.

To browse created digital 3D models of adsorption complexes please click Adsorption Complexes.

To learn about adsorption and adsorption complexes click ADSORPTION

Carbon Nanomaterials

Besides main carbon crystal phases such as diamond and graphite, there are many other forms of this element. 

Well known carbon nanomaterials are graphene, carbon nanotubes, fullerenes and carbon quantum dots. Carbon nanomaterials are important for development of novel chemical products with improved properties. 

To browse a collection of 3D models of carbon nanomaterials, please click Carbon Nanomaterials Digital 3D Models.

To learn more about nanoscience and nanomaterials, click Nanoscience.  

Molecules

Molecules and atoms are the smallest parts of all substances and materials. 

To browse digital 3D models of various molecules please click Models of Molecules

To learn about chemistry and molecules click Chemistry

Software Development

Data production, transmission, storage, processing, and analysis are essential. 

CSL performs software development using fast programming languages C, C# and C++. Additionally, Python is used. 

It is often very important to have high performance for data processing. For example, Artificial Neural Network training or other 

computational intensive tasks are done 30 times faster in C# compared to Python [reference]. C++ is about 3 times faster compared to C# in parallel computing. 

To browse available software proceed to Software.

To discuss further please use the Contact form.