Article
Materials Science, Multidisciplinary
Luis E. Gonzalez, David J. Gonzalez
Summary: The static and dynamic properties of several bulk liquid 4d transition metals near their respective melting points have been evaluated using ab-initio molecular dynamics simulations. The results demonstrate the existence of ordered structures and special collective excitations, and further study several transport coefficients.
INTERNATIONAL JOURNAL OF REFRACTORY METALS & HARD MATERIALS
(2022)
Article
Nanoscience & Nanotechnology
B. Akdim, C. Woodward, S. Rao, E. Antillon
Summary: Recent studies have shown that chemically-complex solid-solution alloys produce equilibrium dislocations at high temperatures, leading to kinks and pinning points that significantly increase strength. Atomistic studies and chemical analysis can help understand the effects of different alloy compositions on dislocation formation.
SCRIPTA MATERIALIA
(2021)
Article
Chemistry, Physical
Peng Gao, Zonghang Liu, Fuchun Zhang
Summary: This study systematically solved the electronic structure of Li-doped g-C2N monolayer and evaluated its performance in hydrogen storage using DFT computational studies. The results showed that Li-doped g-C2N has high hydrogen storage capacity and its performance can be further enhanced through modifications.
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY
(2022)
Article
Chemistry, Multidisciplinary
Yonghyuk Lee, Christoph Scheurer, Karsten Reuter
Summary: The feasibility of encapsulating a cheap rutile-structured TiO2 core with coherent, monolayer-thin IrO2 or RuO2 films is assessed using first-principles density-functional theory (DFT) and ab initio thermodynamics. The results indicate that a wetting tendency is only obtained for some low-index facets under typical gas-phase synthesis conditions, and thermodynamic stability, particularly of lattice-matched RuO2 films, is indicated for more oxidizing conditions. Intriguingly, the calculations also predict an enhanced activity and stability of such epitaxial RuO2/TiO2 core-shell particles under OER operation.
Article
Materials Science, Multidisciplinary
R. Masrour, G. Kadim, A. Jabar, E. K. Hlil, M. Ellouze
Summary: The electronic structure and magneto-optic properties of two systems, Sr2FeReO6 and Sr2CrWO6, are investigated. The results show that these systems exhibit a half metallic character and have different magnetic properties. The obtained results are used in Monte Carlo simulations to determine various magnetic parameters.
APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING
(2022)
Article
Chemistry, Multidisciplinary
Peng Gao, Xihao Chen, Jiwen Li, Yue Wang, Ya Liao, Shichang Liao, Guangyu Zhu, Yuebin Tan, Fuqiang Zhai
Summary: Density functional theory calculations were used to investigate the electronic structure and hydrogen storage performance of aluminum-doped g-CN material. The results showed that the doped aluminum atoms form chemical bonds and transfer partial charge with pyridinic nitrogen atoms, enabling polarization of H2 molecules and their adsorption. Each supercell can accommodate up to 24 H2 molecules, with a hydrogen storage capacity of 6.15 wt%. The study demonstrates the potential of aluminum-doped g-CN material for efficient hydrogen storage.
Article
Chemistry, Physical
Shuairen Qian, Kai Feng, Zhengwen Li, Yuxin Chen, Xiaohang Sun, Yujie Wang, Binhang Yan, Yi Cheng
Summary: The formation of stable surfaces for the Co3Mo3N catalyst under the reaction atmosphere is investigated in this study. It is found that hydrogenated surfaces and subsurface defects are more likely to form under reaction conditions and are thermodynamically more stable than clean surfaces. The evolution of the surface has a significant impact on the electronic structure and the reaction performance.
Article
Multidisciplinary Sciences
Jiaqi Zhou, Xitao Yu, Sizuo Luo, Xiaorui Xue, Shaokui Jia, Xinyu Zhang, Yongtao Zhao, Xintai Hao, Lanhai He, Chuncheng Wang, Dajun Ding, Xueguang Ren
Summary: Intermolecular interactions involving aromatic rings are important in biochemistry and organic materials. However, our understanding of the structures and dynamics of aromatic clusters, especially beyond dimers, is still incomplete. In this study, we investigate the fragmentation dynamics of benzene trimers and provide detailed insights using ion momentum spectroscopy, ab-initio calculations, and laser experiments.
NATURE COMMUNICATIONS
(2022)
Article
Chemistry, Multidisciplinary
Sarvesh Kumar Pandey, Elangannan Arunan
Summary: The study explores the impact of OH/SH substituents on the stability and aromaticity of benzene rings, acting as modulators when forming intramolecular hydrogen bonds. Different OH/SH substituents forming intramolecular hydrogen bonds play a vital role in modulating the aromaticity, with varying effects on the cyclic 4n+2 pi-electron delocalization. The aromaticity indices show small variations, indicating the modulatory effect of the pi-electron structure based on the substituent effect through intramolecular hydrogen bond formation.
Review
Chemistry, Multidisciplinary
Zirui Yan, Yaofang Zhang, Weimin Kang, Nanping Deng, Yingwen Pan, Wei Sun, Jian Ni, Xiaoying Kang
Summary: Gas sensors are vital in industry and daily life, and different types of sensors are developed for various situations. Titanium dioxide, with its outstanding properties and wide applications in fields such as dyes and photocatalysis, plays a significant role. Researchers are using modern computers to simulate and study sensors, opening up new possibilities for research. The combination of simulation and calculation helps to understand reaction mechanisms, improve gas sensor material design, and respond to different gas environments. This paper reviews the experimental and computational aspects of TiO2 and describes future research directions.
Article
Materials Science, Multidisciplinary
Oumkeltoum Mezilet, Abdenacer Assali, Said Meskine, Abdelkader Boukortt, M. S. Halati
Summary: Ab initio DFT calculations were used to investigate the properties of lead-free perovskite Na0.5Bi0.5TiO3 (NBT) crystals, including structural, electronic, elastic, piezoelectric, thermodynamic, and thermoelectric properties. The results showed that NBT crystals have good stability and excellent piezoelectric and thermoelectric performance, making them promising candidates for manufacturing high-performance piezoelectric devices and developing high-power thermoelectric generators.
MATERIALS TODAY COMMUNICATIONS
(2022)
Article
Chemistry, Physical
Sk Samir Ahamed, Himashree Mahanta, Amit K. Paul
Summary: This study investigates the impact of the environment on the association and dissociation reaction of the benzene + benzene system through chemical dynamics simulations. The results show higher association probabilities and lower dissociation rates in the condensed phase.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2022)
Article
Chemistry, Physical
Kasper P. van der Zwan, Christoph Steinlein, Klaus Kreger, Hans-Werner Schmidt, Juergen Senker
Summary: This research investigates the relationship between molecular structure and surface properties of benzene bisamides, revealing that the arrangement of different substituents can control the morphology and surface properties of nano-objects, providing a missing key link for supramolecular nano-objects.
Article
Chemistry, Multidisciplinary
Quazi Shafayat Hossain, Shahran Ahmed, Sadiq Shahriyar Nishat, Md. Zarif Hossain, M. N. I. Khan, Tarique Hasan, Muhammad Shahriar Bashar, Mahmuda Hakim, Ishtiaque M. Syed, Khandker Saadat Hossain, Imtiaz Ahmed
Summary: In this study, a comprehensive density functional theory (DFT) based ab initio study of copper bismuth oxide (CuBi2O4) was conducted in combination with experimental observations. The results showed that the as-synthesized samples had high phase purity and similar particle sizes. The DFT derived phonon density of states and elastic tensor simulations confirmed the structural and dynamic stability of the material. The band gap underestimation was eliminated by tuning the U and the Hartree-Fock exact-exchange mixing parameter in hybrid functionals. The as-synthesized CuBi2O4 demonstrated high photocatalytic efficiency in degrading methylene blue dye.
Article
Engineering, Electrical & Electronic
Oumkeltoum Mezilet, Abdenacer Assali, Salim Benaissa, Said Meskine, Abdelkader Boukortt, Loubna Chaabane
Summary: In this study, the structural, electronic, thermodynamic, and thermoelectric properties of wurtzite yttrium aluminum nitride (YxAl1-xN) semiconductor alloys were investigated. The results show that the lattice parameters and electronic structures of the alloy can be controlled by doping yttrium, and it has emission wavelengths in the ultraviolet spectrum. Moreover, the thermodynamic and electronic transport properties of the alloy were analyzed. Overall, wurtzite YxAl1-xN crystal is a promising candidate for potential applications in optoelectronics (UV) and future green energy systems.
MATERIALS SCIENCE IN SEMICONDUCTOR PROCESSING
(2023)
Article
Chemistry, Medicinal
Kristian Kriz, Jan Rezac
JOURNAL OF CHEMICAL INFORMATION AND MODELING
(2019)
Article
Chemistry, Multidisciplinary
Jan Rezac
JOURNAL OF COMPUTATIONAL CHEMISTRY
(2019)
Article
Chemistry, Medicinal
Kristian Kriz, Jan Rezac
JOURNAL OF CHEMICAL INFORMATION AND MODELING
(2020)
Article
Chemistry, Physical
B. Hourahine, B. Aradi, V. Blum, F. Bonafe, A. Buccheri, C. Camacho, C. Cevallos, M. Y. Deshaye, T. Dumitrica, A. Dominguez, S. Ehlert, M. Elstner, T. van der Heide, J. Hermann, S. Irle, J. J. Kranz, C. Koehler, T. Kowalczyk, T. Kubar, I. S. Lee, V. Lutsker, R. J. Maurer, S. K. Min, I. Mitchell, C. Negre, T. A. Niehaus, A. M. N. Niklasson, A. J. Page, A. Pecchia, G. Penazzi, M. P. Persson, J. Rezac, C. G. Sanchez, M. Sternberg, M. Stoehr, F. Stuckenberg, A. Tkatchenko, V. W. -z. Yu, T. Frauenheim
JOURNAL OF CHEMICAL PHYSICS
(2020)
Article
Chemistry, Physical
Jan Rezac
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
(2020)
Review
Chemistry, Multidisciplinary
Adam Pecina, Saltuk M. Eyrilmez, Cemal Kopruluoglu, Vijay Madhav Miriyala, Martin Lepsik, Jindrich Fanfrlik, Jan Rezac, Pavel Hobza
Article
Chemistry, Physical
Jan Rezac
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
(2020)
Editorial Material
Chemistry, Multidisciplinary
Adam Pecina, Saltuk M. Eyrilmez, Cemal Koepruelueoglu, Vijay Madhav Miriyala, Martin Lepsik, Jindrich Fanfrlik, Jan Rezac, Pavel Hobza
Article
Chemistry, Physical
Kristian Kriz, Martin Novacek, Jan Rezac
Summary: The study investigates repulsive contacts in molecular complexes and emphasizes the importance of repulsive part in computational methods. The results show that double-hybrid functionals perform the best, while GFN2-xTB stands out among semiempirical methods. By analyzing the source of error, the study successfully corrects the most serious uncorrected issues encountered in practical calculations.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
(2021)
Article
Chemistry, Physical
Chandler Greenwell, Jan Rezac, Gregory J. O. Beran
Summary: A spin-component-scaled, dispersion-corrected MP2 model (SCS-MP2D) is proposed to address the limitations of MP2 in describing dispersion interactions and reaction thermochemistry. Experimental results show that SCS-MP2D considerably improves the accuracy of MP2 and is comparable in accuracy and computational cost to state-of-the-art density functionals.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2022)
Article
Chemistry, Physical
J. Rezac, J. J. P. Stewart
Summary: Semiempirical quantum-mechanical computational methods are widely used in the study of biomolecular systems, but their ability to accurately describe protein structures is not well understood. In this study, the structures of 19 proteins were optimized using several semiempirical QM methods, and compared to high-resolution crystal structures. Some methods showed good agreement with the experimental structures, while others introduced artificial close contacts that could be improved through reparameterization.
JOURNAL OF CHEMICAL PHYSICS
(2023)
Article
Chemistry, Physical
Kristian Kriz, Jan Rezac
Summary: The SH250x10 dataset extends the Non-Covalent Interactions Atlas database to complexes bound by sigma-hole interactions and is used for testing various DFT functionals and semiempirical quantum-mechanical methods.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2022)
Article
Chemistry, Physical
Jan Rezac
Summary: The Non-Covalent Interactions Atlas has expanded with two data sets to study benchmark interaction energies in complexes dominated by London dispersion. These high-quality data sets enable comprehensive testing of various non-covalent interactions in a wide range of chemical space.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2022)
Article
Chemistry, Physical
Ondrej Gutten, Petr Jurecka, Zahra Aliakbar Tehrani, Milos Budesinsky, Jan Rezac, Lubomir Rulisek
Summary: The performance of computational methods in modeling cyclic dinucleotides has been evaluated through two benchmarks, showing that most density functional approximations are accurate enough, but struggle in reproducing the conformation of purine bases. The overrepresentation of syn-conformation of guanine in PC1 indicates the need for improvement in implicit solvation models and force-field parameters.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2021)
Article
Chemistry, Physical
Jindrich Fanfrlik, Adam Pecina, Jan Rezac, Martin Lepsik, Menyhart B. Sarosi, Drahomir Hnyk, Pavel Hobza