Article
Chemistry, Physical
Amir Karton
Summary: Shape-shifting molecules like bullvalene undergo rapid structural reorganizations via degenerate Cope rearrangements. Accurate CCSD(T)/CBS barrier heights and reaction energies were obtained for a wide range of Cope rearrangements in substituted bullvalenes. Only a few DFT methods achieve chemical accuracy, while double-hybrid DFT procedures show good-to-excellent performance.
Article
Chemistry, Physical
Arthur Hagopian, Marie-Liesse Doublet, Jean-Sebastien Filhol, Tobias Binninger
Summary: Computational studies of electrochemical interfaces based on density-functional theory are vital for energy conversion and storage research. The homogeneous background method simplifies charge calculations in DFT simulations, with an advanced version now eliminating the need for certain specifications, allowing for versatile applications. Results show excellent agreement between the advanced HBM and the Poisson-Boltzmann model for charged interfaces in high-dielectric-constant solvents.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
(2022)
Article
Materials Science, Multidisciplinary
S. Bae, Y-G Kang, M. Khazaei, K. Ohno, Y-H Kim, M. J. Han, K. J. Chang, H. Raebiger
Summary: Transition metal compounds are challenging for ab initio calculations due to the localized nature of d electrons, leading to errors in electronic and magnetic properties. This study used density functional theory to calculate 22 carbide MXenes with different methods, revealing new ground-state structures and magnetic states. Various methods were compared to improve the reliability of theoretical studies on MXenes.
MATERIALS TODAY ADVANCES
(2021)
Article
Physics, Multidisciplinary
Tomasz Maciazek
Summary: The reduced density matrix functional theory is a powerful tool for studying properties of ground states of strongly interacting quantum many body systems, especially Bose-Einstein condensation and systems of strongly correlated electrons. It has been shown that the density functional in these systems exhibits a repulsive gradient, known as the Bose-Einstein condensation force, which is universal for different types of pair-interaction and non-homogeneous gases. The theory has also been extended to fermionic systems, showing the existence of a similar repulsive gradient in the fermionic RDMFT.
NEW JOURNAL OF PHYSICS
(2021)
Article
Physics, Condensed Matter
Mohan L. Verma, Rachna Singh, Vishal Thakur, Narender Kumar, B. Keshav Rao
Summary: The study found that as the amount of Cu doping increases in Ag8-xCuxI8, the band gap gradually decreases, with more Ag+ ion formation than Cu+ ions. In terms of optical properties, the peak shifts of dielectric functions are different when there are Ag/Cu defects, with a gradual increase in refractive index.
PHYSICA B-CONDENSED MATTER
(2021)
Article
Chemistry, Physical
Ajit Kundu, Ravi Trivedi, Nandini Garg, Brahmananda Chakraborty
Summary: The hydrogen storage capacity of Yttrium (Y) decorated zeolite templated carbon (ZTC) has been investigated, and it was found that the decorated ZTC has a high hydrogen storage capacity and good stability at high temperature, making it a promising material for hydrogen energy storage. The study also revealed that the Kubas interaction plays a key role in the interaction between Y and H2 molecules.
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY
(2022)
Article
Materials Science, Multidisciplinary
A. C. Martinez-Olguin, R. Ponce-Perez, Leonardo Morales De la Garza, Maria G. Moreno-Armenta, Gregorio H. Cocoletzi
Summary: The study investigates the structural, electronic, and magnetic properties of cobalt adsorption and incorporation on the AlN surface, showing different magnetic behaviors depending on coverage and configuration.
JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS
(2022)
Article
Physics, Multidisciplinary
Motoaki Hirayama, Yusuke Nomura, Ryotaro Arita
Summary: In this study, an effective three-orbital model for infinite-layer nickelates based on the GW approximation is derived. The results show that the correlation effect is more significant and the Mott-Hubbard type character is enhanced in this model.
FRONTIERS IN PHYSICS
(2022)
Article
Chemistry, Physical
Lixue Cheng, Jiace Sun, J. Emiliano Deustua, Vignesh C. Bhethanabotla, Thomas F. Miller
Summary: In this paper, a novel machine learning strategy, KA-GPR, is introduced for learning the total correlation energies of closed- and open-shell systems in molecular-orbital-based machine learning. The KA-GPR method has shown high accuracy in various chemical systems through training.
JOURNAL OF CHEMICAL PHYSICS
(2022)
Article
Chemistry, Multidisciplinary
Simone Grillo, Olivia Pulci, Ivan Marri
Summary: In this work, the electronic and optical properties of 2D tellurene in different allotropic forms and with varying number of layers are investigated using ab initio Density Functional Theory calculations. Exciton binding energies and radii are estimated using a 2D analytical model. The results demonstrate the strong dependence of these quantities on allotropic form and layer number. The study also reveals the strong interaction between helical chains of neighboring tellurium atoms, which cannot be solely explained by van der Waals interaction.
Article
Chemistry, Physical
Alberto Fernandez-Alarcon, Jochen Autschbach
Summary: This paper presents a conceptual review of a frequently used localized molecular orbital (LMO) analysis method for interpreting NMR parameters in compounds containing elements from across the periodic table. An example focusing on N-15 shielding in a heavy metal complex is presented.
Article
Chemistry, Physical
Kohei Tada, Hiroyuki Ozaki, Koji Fujimaru, Yasutaka Kitagawa, Takashi Kawakami, Mitsutaka Okumura
Summary: The study found that surface interactions can tune chemical indices and that weak adsorption onto ionic solids with charge-dipole interactions can enhance diradical character.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2021)
Article
Chemistry, Physical
Alexander Bakulin, Lora S. Chumakova, Svetlana E. Kulkova
Summary: The oxygen absorption energy and migration barriers in titanium silicide with composition Ti5Si3 and hexagonal structure have been calculated, and the diffusion mechanism of oxygen in this material has been discussed. The obtained diffusion coefficient of oxygen in Ti5Si3 is comparable to experimental values for metal oxides.
Article
Chemistry, Physical
Heera T. Nair, Prafulla K. Jha, Brahmananda Chakraborty
Summary: The hydrogen storage capacity of zirconium doped psi-graphene was investigated using Density Functional Theory, and the structural stability of the system was verified through ab-initio Molecular Dynamics simulations. The results demonstrate that the system exhibits excellent hydrogen storage performance and can serve as a stable and recyclable hydrogen storage medium.
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY
(2023)
Article
Chemistry, Physical
Alexander Bakulin, Sergey S. Kulkov, Svetlana E. Kulkova
Summary: In this study, analytic expressions for the temperature-dependent diffusion coefficient of oxygen in the alpha 2-Ti3Al alloy were obtained using Landman's method. The estimation of oxygen diffusion coefficient, pre-exponential factor, and activation energy was performed using migration barriers calculated by the first principle method within density functional theory. The validated method showed good agreement between the calculated diffusion coefficient of oxygen and available experimental data and theoretical results obtained within statistical approach.