Results 51 to 60 of about 1,493,686 (274)

Chapter New Insights and Horizons from the Linear Response Function in Conceptual DFT [PDF]

, 2019
An overview is given of our recent work on the linear response function (LRF) χrr′ and its congener, the softness kernel srr′, the second functional derivatives of the energy E and the grand potential Ω with respect to the external potential at constant ...
Fias, Stijn, Stuyver, Thijs, Ayers, Paul, De Proft, Frank, Geerlings, P.   +4 more
core   +1 more source

DFT and DFT-D3 Studies of Glycerol Adsorption on the Cu(111), Cu(100), and Cu(110) Surfaces [PDF]

, 2023
Adsorption of glycerol is the first step in many catalytic reactions to transform glycerol that was formed as biodiesel byproduct into valuable products.
Frannie, Drake, Lichang, Wang, Peshala, Jayamaha   +2 more
core   +1 more source

Fostering Innovation: Streamlining Magnetocaloric Materials Research by Digitalization

Advanced Engineering Materials, EarlyView.
Magnetocaloric cooling (MCE) is an environmentally friendly refrigeration method with great potential. Optimizing MCE materials involves the preparation and screening of large quantities of samples, which in turn generates a large amount of data. A digitalization approach is presented that uses ontologies, knowledge graphs, and digital workflows to ...
Simon Bekemeier, Moritz Blum, Luana Caron, Alisa Chirkova, Philipp Cimiano, Basil Ell, Inga Ennen, Michael Feige, Maik Gaerner, Thomas Hilbig, Andreas Hütten, Günter Reiss, Tapas Samanta, Sonja Schöning, Christian Schröder, Lennart Schwan, Chris Taake, Martin Wortmann   +17 more
wiley   +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

The PRIMA Thesaurus for Materials Science and Engineering

Advanced Engineering Materials, EarlyView.
The PRIMA Thesaurus is a structured vocabulary designed to improve how materials science data is described and shared. Developed with input from multiple experts, it enables clear documentation of research workflows, data exchange, and reuse across platforms.
Rossella Aversa, Alexey Boubnov, Dario De Angelis, Catriona Eschke, Maximilian Kabbe, Felix Kraus, Mirco Panighel, Richard Thelen, Davide Valentinis   +8 more
wiley   +1 more source

L-cysteine sequestering methyl glyoxal prevents protein glycation: a combined in vitro and in silico evaluation

Current Issues in Pharmacy and Medical Sciences
Reactive carbonyl species such as methylglyoxal (MGO) act as potent glycating agents that are implicated in several oxidative stress-induced diseases, including, but not limited to, cancer, diabetes and neurodegenerative diseases such as Alzheimer’s and ...
Lavilla Misshell L., Lavilla Charlie Jr Aguilar, Burnea Francis Kirby B., Inutan Ellen D.   +3 more
doaj   +1 more source

cuiyist/MoS2-Au-MoS2: DFT codes for MoS2-Au-MoS2

, 2023
<p>DFT codes for MoS2-Au-MoS2</p ...
cuiyist
core   +1 more source

Ontology‐Aligned Structuring and Reuse of Multimodal Materials Data and Workflows Toward Automatic Reproduction

Advanced Engineering Materials, EarlyView.
Reproduction of stacking fault energy calculations from literature with a semi‐automated large language model‐assisted extraction procedure: extraction of simulation protocol, atomistic structures, computational parameters, and reported results, ontology alignment, knowledge graph construction and, finally, recomputation forvalidation.
Sepideh Baghaee Ravari, Abril Azocar Guzman, Sarath Menon, Stefan Sandfeld, Tilmann Hickel, Markus Stricker   +5 more
wiley   +1 more source

Self-Consistent Constricted Variational Theory RSCF-CV(∞)-DFT and Its Restrictions To Obtain a Numerically Stable ΔSCF-DFT-like Method: Theory and Calculations for Triplet States

, 2016
In this paper, the relaxed self-consistent field infinite order constricted variational density functional theory (RSCF-CV(∞)-DFT) for triplet calculations is presented. Here, we focus on two main features of our implementation. First, as an extension of
Tom Ziegler (1535809), Mykhaylo Krykunov (1503601), Florian Senn (1503604), Young Choon Park (1347324)   +3 more
core   +1 more source

High‐Temperature Phase Transformation in a V‐9Si‐6.5B Alloy: The Kinetic and Crystallographic Pathway From V5SiB2 to V8SiB4

Advanced Engineering Materials, EarlyView.
In situ synchrotron high‐energy X‐ray diffraction reveals the real‐time high‐temperature phase evolution of a ternary V‐9Si‐6.5B alloy. The study uncovers a kinetically delayed V5SiB2 → V8SiB4 transformation governed by massive structural and chemical barriers.
Zahra Sabeti, Andreas Stark, Roja Rani Korrayi, Florian Pyczak, Georg Hasemann   +4 more
wiley   +1 more source