Results 71 to 80 of about 1,238,882 (296)

Systematic pseudopotentials from reference eigenvalue sets for DFT calculations: Pseudopotential files

Data in Brief, 2015
We present in this article a pseudopotential (PP) database for DFT calculations in the context of the SIESTA code [1–3]. Comprehensive optimized PPs in two formats (psf files and input files for ATM program) are provided for 20 chemical elements for LDA ...
Pablo Rivero, Víctor Manuel García-Suárez, David Pereñiguez, Kainen Utt, Yurong Yang, Laurent Bellaiche, Kyungwha Park, Jaime Ferrer, Salvador Barraza-Lopez   +8 more
doaj   +1 more source

Computational data of molybdenum disulfide/graphene bilayer heterojunction under strain

Data in Brief, 2022
The data presented in this paper refer to the research article “Dry and Hydrated Defective Molybdenum Disulfide/Graphene Bilayer Heterojunction Under Strain for Hydrogen Evolution from Water Splitting: A First-principle Study”.
Nicholas Dimakis, Sanju Gupta, Razeen Wadud, Muhammad I. Bhatti   +3 more
doaj   +1 more source

EXAFS, DFT, light-induced nucleobase binding, and cytotoxicity of the photoactive complex cis-[Ru(bpy)2(CO)Cl]+ [PDF]

, 2010
The aqueous photochemistry of cis-[Ru(bpy)2(CO)Cl]+ (1) was investigated at 310 K and under visible light (white) irradiation by NMR and ESI-HR-MS. Complex 1 releases a Cl ligand, coordinates a solvent molecule, and forms the complex cis-[Ru(bpy)2(CO ...
Gianolio, Diego, Claudio Garino, Sadler, P. J., Fabrizio Bardelli, Tiziana Ruiu, Roberto Gobetto, Luca Salassa, Carlo Lamberti, Salassa, Luca, Westendorf, Aron, Bednarski, Patrick J., Peter J. Sadler, Pizarro, Ana M., Bardelli, Fabrizio, Ana M. Pizarro, Lamberti, Carlo, Patrick J. Bednarski, Gobetto, Roberto, Diego Gianolio, Ruiu, Tiziana, Aron Westendorf, Garino, Claudio, Salassa Luca, Gobetto Roberto, Bednarski Patrick J, Gianolio Diego, Pizarro Ana M, Ruiu Tiziana, Lamberti Carlo, Garino Claudio, Westendorf Aron, Bardelli Fabrizio, Sadler Peter J   +32 more
core   +1 more source

Preferential Interfacial Engineering of Hydrogels via Interdigitated Nanoparticle Assembly

Advanced Functional Materials, EarlyView.
Robust surface functionalization of hydrogel surfaces is performed via interdigitated metal nanoparticle assembly, inducing strong affinity with the hydrogel matrix. The partially exposed nanoparticle domains act as interfacial nanobridges that mediate both chemical and physical bonding with diverse materials, including small molecules, fluorous ...
Hyeonjin Kim, Hyeseoung Lim, Ji Min Lee, Heeyeon Kang, Yongkwon Song, Woojae Chang, So‐Jin Park, Jin Yoo, Atsushi Hozumi, Jinhan Cho, Jongkuk Ko, Sanghyuk Wooh   +11 more
wiley   +1 more source

Review of the Applications of Density Functional Theory Calculations in Lithium–Sulfur Batteries

Molecules
Lithium–sulfur (Li-S) batteries, featuring a superior theoretical energy density of 2600 Wh/kg and a high specific capacity of 1675 mAh/g for sulfur cathodes, have emerged as a promising candidate for next-generation, high-energy-density energy storage ...
Ang Yu, Yingjie Ji, Guangrun Hu, Qi Zhang, Zhaodi Wang, Yi Zhang   +5 more
doaj   +1 more source

Physics‐Grounded Materials Artificial Intelligence for Reliable Materials Discovery

Advanced Functional Materials, EarlyView.
Physics‐Grounded Materials AI (PhysMat AI) integrates physical priors, descriptors, constraints, verification, and data infrastructure into a unified full‐stack framework, enabling reliable, interpretable, and autonomous AI‐driven materials discovery.
Yuhang Wang, Qian Wang, Seong‐Hoon Jang, Hao Li   +3 more
wiley   +1 more source

Calculations of Mössbauer parameters in solids by DFT bandstructure calculations

Journal of Physics: Conference Series, 2010
A short introduction to periodic bandstructure methods suitable for the calculation of Mossbauer parameters is presented. These methods are based on density functional theory (because we want to treat big and complicated systems) and must be accurate not only in the bonding region (like pseudopotential approaches), but also near the atomic nuclei since
openaire   +1 more source

Spatially Regulated Silicon Clusters in Trimodal Composite Anodes for High‐Energy Lithium‐Ion Batteries

Advanced Functional Materials, EarlyView.
A trimodal anode architecture spatially regulates silicon clusters within confined interstitial environments formed by graphite and contorted hexabenzocoronene. This confinement suppresses silicon aggregation and localized stress while enabling efficient Li‐ion transport, achieving high‐capacity, stable lithium‐ion batteries.
Jeongmi Joo, Minsung Kang, Seung Hak Oh, Jee Ho Ha, Hyunji Cha, Jimin Han, Ji‐Su Lim, Dae Hyeon Kwon, Won‐Jin Kwak, Sang Kyu Kwak, Seokhoon Ahn, Seok Ju Kang   +11 more
wiley   +1 more source

Theoretical and experimental investigation of magnetotransport in iron chalcogenides

Science and Technology of Advanced Materials, 2012
We explore the electronic, transport and thermoelectric properties of Fe1+ySexTe1−x compounds to clarify the mechanisms of superconductivity in Fe-based compounds.
Federico Caglieris, Fabio Ricci, Gianrico Lamura, Albert Martinelli, A Palenzona, Ilaria Pallecchi, Alberto Sala, Gianni Profeta and Marina Putti
doaj   +1 more source

DFT-SAPT Intermolecular Interaction Energies Employing Exact-Exchange Kohn–Sham Response Methods

, 2018
Intermolecular interaction energies have been calculated by symmetry-adapted perturbation theory based on density functional theory monomer properties (DFT-SAPT) employing response functions from time-dependent exact-exchange (TDEXX) kernels.
Andreas Heßelmann (1901773)
core   +1 more source