Understanding the microscopic origin of the magnetic interactions in CoNb2O6 by Amanda A. Konieczna, David A. S. Kaib, Stephen M. Winter, Roser Valentí

“…Abstract Motivated by the on-going discussion on the nature of magnetism in the quantum Ising chain CoNb2O6, we present a first-principles-based analysis of its exchange interactions with additional modeling, addressing drawbacks of a purely density functional theory ansatz. This method allows us to extract and understand the origin of the magnetic couplings—including all symmetry-allowed terms - and resolve conflicting model descriptions in CoNb2O6. …”
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The Synthetic Effects of Iron with Sulfur and Fluorine on Photoabsorption and Photocatalytic Performance in Codoped by Xiaohua Li, Jibao Lu, Ying Dai, Meng Guo, Baibiao Huang

“…The structural and electronic properties of iron-fluorine (Fe-F) and iron-sulfur (Fe-S) codoped anatase TiO2 are investigated by first-principles based on density functional theory. Our results show that the formation energy of codoped system is lower than that of single-element doping, which indicates the synergic effect of codoping on the stability of the structure. …”
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Electronic Origin of Defect States in Fe-Doped LiNbO3 Ferroelectrics by Yuji Noguchi, Ryotaro Inoue, Masaru Miyayama

“…We investigate the role of Fe in the electronic structure of ferroelectric LiNbO3 by density-functional theory calculations. We show that Fe2+ on the Li site (Fe2+Li) features a displacement opposite to the direction of spontaneous polarization and acts as a trigger for the bulk photovoltaic (PV) effect. …”
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Chemical Reactivity Properties, Solubilities, and Bioactivity Scores of Some Pigments Derived from Carotenoids of Marine Origin through Conceptual DFT Descriptors by Norma Flores-Holguín, Juan Frau, Daniel Glossman-Mitnik

“…All the chemical reactivity descriptors for the systems were calculated via conceptual density functional theory (CDFT). Finally, the potential bioavailability and druggability as well as the bioactivity scores for the marine carotenoid pigments were predicted through different methodologies already reported in the literature, which have been previously validated during the study of other natural products obtained from marine sources.…”
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Structural Dependence of Electronic Properties in A-A-D-A-A-Type Organic Solar Cell Material by Ram S. Bhatta, Mesfin Tsige

“…Herein, we report the structural and electronic properties of the BCNDTS molecule as a model system for acceptor-acceptor-donor-acceptor-acceptor (A-A-D-A-A) type SCMs, using density functional theory (DFT) and time-dependent DFT methods. …”
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A novel technique for the synthesis of Au3N and its characterization using X-ray diffraction and Raman scattering techniques by S. Giri, P. Mallick, B. Mallick

“…The Raman shift of Au3N was found to be 1127.5 ± 0.3 cm−1, which is in good agreement with the theoretically calculated value obtained using density-functional theory. The prospects and future directions for the development of this novel gold nitride material are discussed.…”
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Density Functional Study of the Adsorption of Methanol and its Derivatives on Boron Nitride Nanotubes by Ali Ahmadi Peyghan, Maziar Noei

“…Changes in the structural and electronic properties of chemically modified boron nitride nanotubes (BNNTs) using methanol and its derivatives including CH 3 CH 2 CH 2 OH CH 3 CH 2 OH, (ph)CH 2 CH 2 OH, CH 2 COOH and (CN)CH 2 CH 2 OH were investigated using density functional theory calculations. The study results showed that molecules of methanol can be chemically adsorbed on top of a sidewall B atom with an adsorption energy of −0.67 eV, which is stronger than that of carbon nanotubes. …”
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First-Principles Study of the Structural Stability and Electronic and Elastic Properties of Helium in α-Zirconium by Jian Zheng, Huijun Zhang, Xiaosong Zhou, Jianhua Liang, Liusi Sheng, Shuming Peng

“…First-principles calculations within density functional theory have been performed to investigate the behaviors of helium in α-zirconium. …”
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First Principles Study of Electronic and Optical Properties of Cadmium-Tin-Oxide by Adel Bandar Alruqi

“…This study employed density functional theory to explore the two properties of CTO. …”
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Structure and Stability of B10N14: Cages, Sheets, and Rings by Melanie Walker, Kelvin Jones, DaiQuan Noble, Marquavias Walker, Douglas L. Strout

“…In the current study, theoretical calculations are carried out on molecules of B10N14 to determine energetically favorable isomers. Density functional theory is used in conjunction with Dunning basis sets. …”
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Temperature-Dependent Generalized Planar Fault Energy and Twinnability of Mg Microalloyed with Er, Ho, Dy, Tb, and Gd: First-Principles Study by Lili Liu, Yelu He, Dingxing Liu, Xiaozhi Wu, Rui Wang

“…The generalized planar fault energies, Rice criterion ductility, and twinnability of pure Mg and Mg-RE (RE = Er, Ho, Dy, Tb, and Gd) alloys at different temperature have been investigated using density functional theory. It is shown that all the fault energies and twinnability in the same materials decrease with increasing temperature. …”
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Multifunctional Carbon Foam with Nanoscale Chiral Magnetic Heterostructures for Broadband Microwave Absorption in Low Frequency by Hao Zhang, Kaili Kuang, Yifeng Zhang, Chen Sun, Tingkang Yuan, Ruilin Yin, Zeng Fan, Renchao Che, Lujun Pan

“…The interfacial polarization loss induced by the FeNi-carbon interfaces is confirmed by the density functional theory calculations, and the magnetic pinning and coupling effects are revealed by the micromagnetic simulation. …”
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Cation Involvement in Telomestatin Binding to G-Quadruplex DNA by Frédéric Rosu, Valérie Gabelica, Nicolas Smargiasso, Gabriel Mazzucchelli, Kazuo Shin-Ya, Edwin De Pauw

“…Experiments on telomestatin alone also show that the telomestatin alone is able to coordinate cations in a similar way as a crown ether. Finally, density functional theory calculations suggest that in the G-quadruplex-telomestatin complex, potassium or ammonium cations are located between the telomestatin and a G-quartet. …”
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Ab initio machine-learning unveils strong anharmonicity in non-Arrhenius self-diffusion of tungsten by Xi Zhang, Sergiy V. Divinski, Blazej Grabowski

“…Here we propose an efficient ab initio framework to compute the Gibbs energy of the transition state in vacancy-mediated diffusion including the relevant thermal excitations at the density-functional-theory level. With the aid of a bespoke machine-learning interatomic potential, the temperature-dependent vacancy formation and migration Gibbs energies of the prototype system body-centered cubic (BCC) tungsten are shown to be strongly affected by anharmonicity. …”
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Molecular modelling of betalactamic antibiotic by Elso Manuel Cruz Cruz, Grettel Díaz Ramón

“…The molecular properties were calculated according to the Density Functional Theory at a B3LYP/6-31G(d) level. The density of the atomic charges and the frontier orbitals were analyzed. …”
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Computational Modeling of the Interaction of Silver Nanoparticles with the Lipid Layer of the Skin by Andrea Fabara, Sebastián Cuesta, Fernanda Pilaquinga, Lorena Meneses

“…Energies of the silver nanoparticles were calculated through the optimization of silver clusters using density functional theory implemented in the Gaussian program 09W. …”
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Optical Properties of DMA-π-DCV Derivatives: A Theoretical Inspection under the DFT Microscope by Joaquín Calbo

“…The optical properties of a series of donor-acceptor N,N-dimethylaniline-π-dicyanovinylene (DMA-π-DCV) chromophores have been investigated under the density functional theory framework. Focus has been made on the low-lying charge-transfer (CT) electronic transitions for which experimental data is available. …”
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Beyond predefined ligand libraries: a genetic algorithm approach for de novo discovery of catalysts for the Suzuki coupling reactions by Julius Seumer, Jan H. Jensen

“…This study introduces a novel approach for the de novo design of transition metal catalysts, leveraging the power of genetic algorithms and density functional theory calculations. By focusing on the Suzuki reaction, known for its significance in forming carbon-carbon bonds, we demonstrate the effectiveness of fragment-based and graph-based genetic algorithms in identifying novel ligands for palladium-based catalytic systems. …”
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IN SILICO ELUCIDATION OF SOME QUINOLINE DERIVATIVES WITH POTENT ANTI-BREAST CANCER ACTIVITIES. by Momohjimoh Idris Ovaku, Stephen Eyije Abech, Gideon Adamu Shallangwa, Adamu Uzairu

“…The chemical structures of the compounds were optimized using Spartan software at Density Functional Theory (DFT) level, utilizing the B3LYP/ 6-31G* basis set. …”
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Moroccan natural products for multitarget-based treatment of Alzheimer's disease: A computational study. by Fatima Zahra Guerguer, Amal Bouribab, El Mehdi Karim, Meriem Khedraoui, Fatiha Amegrissi, Yasir S Raouf, Abdelouahid Samadi, Samir Chtita

“…These compounds exhibit favourable pharmacokinetic profiles and strong binding affinities for the five key targets associated with the disease. Density functional theory, molecular dynamics simulations, and MM-GBSA calculations further confirmed their structural stability, with a slight preference for C24, exhibiting superior intermolecular interactions and overall stability. …”
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