Article
Nanoscience & Nanotechnology
Milan Kumar Jena, Rameshwar L. Kumawat, Biswarup Pathak
Summary: The advancement in DNA sequencing technology has greatly improved biological and medical research, leading to the development of new medical diagnosis and forensic applications. Our study suggests that utilizing borophene nanopores for DNA sequencing may result in faster and more efficient nucleotide identification compared to graphene nanopores.
ACS APPLIED NANO MATERIALS
(2021)
Article
Materials Science, Multidisciplinary
David S. Catherall, Austin J. Minnich
Summary: The routine computation of charge transport properties in semiconductors without parameters has been achieved through advances in the ab initio description of the electron-phonon interaction. Although many studies focus on the low-field regime, few calculations have been reported for high-field transport and noise properties. In this paper, we computationally determine the high-field mobility and power spectral density (PSD) of hot holes in silicon, reproducing experimental trends and accurately predicting the variation of energy relaxation time with electric field.
Article
Physiology
Luigi Catacuzzeno, Luigi Sforna, Fabio Franciolini, Robert S. Eisenberg
Summary: The generation of action potentials in excitable cells relies on the activation kinetics of voltage-gated Na (Na-V) and K (K-V) channels, with Na-V channels activating much faster. Recent experimental evidence shows that the difference in activation kinetics is due to the presence of a highly conserved threonine in Na-V channels and isoleucine in K-V channels within the gating pore of the voltage sensor domain. Through multiscale modeling, it has been determined that the faster activation kinetics of Na-V channels is attributed to a stronger dielectric polarization effect by threonine compared to isoleucine.
JOURNAL OF GENERAL PHYSIOLOGY
(2021)
Article
Physics, Multidisciplinary
M. I. Aleutdinova, V. V. Fadin
Summary: The dry sliding behavior of AISI 1020 steel and sintered powder composites was investigated using different wear loading configurations. The electrical conductivity, current density, and wear intensity were measured to compare the tribotechnical behavior of the materials. It was found that the sliding configuration affected the electrical conductivity and current density, while the sliding speed had minimal impact on these parameters. Plastic deformation patterns were observed on the sliding surfaces under high-density current.
RUSSIAN PHYSICS JOURNAL
(2023)
Article
Chemistry, Physical
Bartlomiej M. Szyja, Agata Podsiadly-Paszkowska
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2020)
Article
Chemistry, Physical
Ahmed Mohsen Ismail, Gergely F. Samu, Huu Chuong Nguyen, Edit Csapo, Nuria Lopez, Csaba Janaky
Article
Chemistry, Multidisciplinary
Felipe Andres Garces-Pineda, Huu Chuong Nguyen, Marta Blasco-Ahicart, Miguel Garcia-Tecedor, Mabel de Fez Febre, Peng-Yi Tang, Jordi Arbiol, Sixto Gimenez, Jose Ramon Galan-Mascaros, Nuria Lopez
Summary: The study investigates Fe-Ni-Zn spinel oxides as a platform for understanding the key contributions to oxygen evolution reaction (OER) electrocatalysis, finding that the presence of Zn in the spinel structure and the density of specific equimolar stoichiometric sites play crucial roles in maximizing OER performance. The work demonstrates cooperative electronic effects on surface active sites as essential for designing optimal OER electrocatalysts.
Article
Biochemistry & Molecular Biology
Jaroslaw J. Panek, Joanna Zasada, Bartlomiej M. Szyja, Beata Kizior, Aneta Jezierska
Summary: The study investigated the properties of hydrogen bonds O-H...N and O-H...O in different environments, finding different phenomena under different coupling modes, further examining the dynamics, vibrational features, and electronic structure changes of the hydrogen bonds.
INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES
(2021)
Article
Multidisciplinary Sciences
Beata Kizior, Jaroslaw J. Panek, Bartlomiej M. Szyja, Aneta Jezierska
Summary: Intra- and inter-molecular interactions were studied in 2,3-dichloro-5,8-dihydroxy-1,4-naphthoquinone and 1,4-dihydroxy-anthraquinone using Density Functional Theory, Time-Dependent extension, and Car-Parrinello Molecular Dynamics. It was found that the presence of a polar solvent decreased the energy barrier for bridged proton transfer, but did not significantly affect aromaticity and electronic structure. The mutual polarization of monomers in the dimers was weak, with dispersion being responsible for most of the intermolecular attraction.
Article
Chemistry, Physical
Juan Jose Gutierrez-Sevillano, Agata Podsiadly-Paszkowska, Bartlomiej M. Szyja, Sofia Calero
Summary: In this study, classical methods were used to develop an accurate model describing interactions between water molecules and hematite surfaces. Energy profiles were obtained by studying the variations in interaction energy based on different geometrical aspects. The point charges model developed in this work was found to better reproduce DFT results than a core shell model, providing force field parameters to accelerate research on iron oxides and water interfaces.
APPLIED SURFACE SCIENCE
(2021)
Article
Chemistry, Physical
Aneta Jezierska, Beata Kizior, Bartlomiej M. Szyja, Jaroslaw J. Panek
Summary: The inter- and intramolecular interactions of benzo[h]quinoline and 10-hydroxybenzo[h]quinoline were studied using quantum-chemical methods. Results showed that spontaneous proton transfer phenomenon was not preferred in the electronic ground state, but noticed in the excited state. The presence of a polar environment lowered the energy profile of the proton reaction path and slightly influenced the electronic structure and aromaticity of the compounds.
JOURNAL OF MOLECULAR STRUCTURE
(2021)
Article
Chemistry, Applied
Cristina Megias-Sayago, Jose Maria Martinez Blanes, Bartlomiej M. Szyja, Jose Antonio Odriozola, Svetlana Ivanova
Summary: This study demonstrates the important role of imidazolium-based ionic liquids as structure directing agents in zeolite synthesis. By manipulating the structure and interactions with the zeolite framework, different zeolite families can be obtained. Experimental observations are supported by molecular modeling, showing how the specific orientation of ionic liquids with the Si33 precursor leads to the formation of distinct zeolite families.
MICROPOROUS AND MESOPOROUS MATERIALS
(2021)
Article
Biochemistry & Molecular Biology
Adam Wlodarczyk, Mariusz Uchronski, Agata Podsiadly-Paszkowska, Joanna Irek, Bartlomiej M. Szyja
Summary: This paper presents the development of a method for refitting ReaxFF parameters for mixed transition metal oxides systems. The method is validated using hematite-supported (TiO2)(n) clusters, and the results show that it allows for the obtainment of stable cluster geometries.
JOURNAL OF MOLECULAR MODELING
(2022)
Article
Chemistry, Multidisciplinary
Maciej Chomiak, Bartlomiej M. Szyja, Marta Jedrysiak, Janusz Trawczynski
Summary: We present a comparative analysis of three Zn-based sorbents for sulphur removal from hot coal gas. The phase composition significantly influences the reducibility and H2S sorption of the sorbents. Zn2TiO4 has the highest reducibility and can adsorb the largest amount of hydrogen sulphide, while Zn2SiO4 and ZnAl2O4 are highly resistant to reduction by hydrogen and have lower hydrogen sulphide adsorption capacity. The adsorption capacity of ZnAl2O4 decreases in subsequent work cycles.
Article
Biochemistry & Molecular Biology
Iwona Golonka, Beata Kizior, Bartlomiej M. Szyja, Mateusz P. Damek, Witold Musial
Summary: The study evaluated the photostability of hydrogels made of different polymers towards ascorbic acid and its derivatives, with results showing that the gel based on polyacrylic acid and methylcellulose exhibited the best stability.
INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES
(2022)
Article
Chemistry, Physical
Beata Kizior, Aneta Jezierska, Bartlomiej M. Szyja
Summary: The theoretical investigation of partial oxidation of methane to methanol using Ru-porphyrin complexes as catalysts revealed the significant role of the Spin Crossover phenomenon in the reaction kinetics, and the impact of non-covalent interactions on the electronic structure during the reaction.
Article
Chemistry, Physical
Elzbieta Dziadyk-Stopyra, Ionut Tranca, Daniel Smykowski, Bartlomiej M. Szyja
Summary: We present a DFT analysis comparing the role of Cu-Ni synergistic effect with pure Cu catalyst in CO2 reduction to C2H4. The study focuses on the thermodynamic stability of reactive intermediates along the proposed pathway. Results show that addition of Ni decreases the potential needed for the reaction and leads to different preferred pathways based on Cu:Ni ratio and stability of intermediates. This suggests that the presence of Ni can change the reaction mechanism despite Cu's direct interaction with the intermediates.
Article
Biochemical Research Methods
Elzbieta Dziadyk, Janusz Trawczynski, Bartlomiej M. Szyja
JOURNAL OF MOLECULAR GRAPHICS & MODELLING
(2020)
Article
Chemistry, Multidisciplinary
Huu Chuong Nguyen, Felipe Andres Garces-Pineda, Mabel De Fez-Febre, Jose Ramon Galan-Mascaros, Nuria Lopez