Results 61 to 70 of about 515,767 (328)

Toward ab initio density functional theory for nuclei [PDF]

, 2009
We survey approaches to nonrelativistic density functional theory (DFT) for nuclei using progress toward ab initio DFT for Coulomb systems as a guide.
Abrikosov, Akmal, Argaman, Baerends, Banks, Barnea, Bartlett, Bartlett, Bartlett, Bartlett, Becker, Bender, Bender, Bender, Bertolli, Bertsch, Bertsch, Bertsch, Bes, Bhattacharyya, Bhattacharyya, Blaizot, Bogner, Bogner, Bogner, Bogner, Bogner, Bogner, Bogner, Bogner, Borycki, Brink, Brown, Bulgac, Bulgac, Bulgac, Bulgac, Bulgac, Bulgac, Carlsson, Casida, Chappert, Collins, Day, Day, Della Sala, Dickhoff, Dobaczewski, Dobaczewski, Dobaczewski, Dreizler, Duflo, Duguet, Duguet, Durand, Engel, Entem, Epelbaum, Epelbaum, Eschrig, Fetter, Finelli, Finelli, Fritsch, Fukuda, Fukuda, Furnstahl, Furnstahl, Furnstahl, Furnstahl, Furnstahl, Furnstahl, Furnstahl, Giraud, Giraud, Giraud, Glazek, Goriely, Gritsenko, Gusynin, Görling, Görling, Görling, Görling, Hagen, Hagen, Hagen, Hammer, Head-Gordon, Hergert, Hesselmann, Hirose, Hofmann, Hohenberg, Hu, J.E. Drut, Kaiser, Kaiser, Kaiser, Kaiser, Knecht, Koch, Kohanoff, Kohn, Kortelainen, Krieger, Kurth, Kurth, Kutzelnigg, Kümmel, Kümmel, L. Platter, Lacroix, Lejeune, Lenske, Lenske, Lesinski, Levy, Lieb, Litvinova, Luttinger, Lutz, Martin, McIntire, Miransky, Miransky, Nagaosa, Navratil, Negele, Negele, Negele, Niksic, Nogga, Okumura, Oliveira, Papenbrock, Parr, Perdew, Perdew, Perdew, Perdew, Perdew, Perlinska, Peskin, Pieper, Pieper, Polonyi, Puglia, R.J. Furnstahl, Rajaraman, Rajaraman, Rasamny, Ring, Ring, Roth, Roth, Roth, Roth, Serot, Serra, Sham, Sham, Sheikh, Staroverov, Stoitsov, Stoitsov, Stone, Stringari, Tian, Tian, Toivanen, Valiev, van Kolck, Verschelde, Verschelde, Vretenar, Vretenar, Wegner, Weinberg, Wiringa, Yokojima, Yu, Zalewski, Zinn-Justin   +183 more
core   +4 more sources

Poly(1,4‐anthraquinone) as an Organic Electrode Material: Interplay of the Electronic and Structural Properties due to the Unusual Lone‐Pair‐π Conjugation

Advanced Functional Materials, Volume 35, Issue 12, March 18, 2025.
In this study, the unique role of the unusual lone‐pair‐π conjugation mechanism in poly(1,4‐anthraquinone) (P14AQ) is explored as an organic electrode material. Unlike traditional π‐π interactions, P14AQ's conjugation involves lone pairs of oxygen atoms interacting with the π cloud of adjacent units, enabling stable charge transport even with minimal π‐
Xiaotong Zhang, Piotr de Silva
wiley   +1 more source

Exploring Dipolar Dynamics and Ionic Transport in Metal‐Organic Frameworks: Experimental and Theoretical Insights

Advanced Functional Materials, EarlyView.
In this study, the interplay of dipolar dynamics and ionic charge transport in MOF compounds is investigated. Synthesizing the novel structure CFA‐25 with integrated freely rotating dipolar groups, local and macroscopic effects, including interactions with Cs cations are explored.
Ralph Freund, Arthur Schulz, Peter Lunkenheimer, Maryana Kraft, Thomas Bergler, Harald Oberhofer, Dirk Volkmer   +6 more
wiley   +1 more source

Ultrasound-Assisted Synthesis, Antioxidant Activity and Computational Study of 1,3,4-Oxadiazol-2-amines

Acta Chimica Slovenica, 2021
Development of synthetic procedures for the preparation of 1,3,4-oxadiazole derivatives has always been in the interest of researchers as a result of their widespread biological activities. In this study, an ultrasound-assisted procedure was proposed for
Hamid Beyzaei, Soheila Sargazi, Ghodsieh Bagherzade, Ashraf Moradi, Elahe Yarmohammadi   +4 more
doaj   +1 more source

Facile Synthesis of CuxS Electrocatalysts for CO2 Conversion into Formate and Study of Relations Between Cu and S with the Selectivity

Advanced Functional Materials, EarlyView.
Copper sulfide based electrocatalysts for CO2 conversion are selective for production of formate as major product. Transformations under electrochemical conditions result in significant sulfur loss, and this study examines the nature of how persistent, residual sulfur (observed as surface SO42– species and S dissolved in the electrolyte) can sustain ...
Sasho Stojkovikj, Gumaa A. El‐Nagar, Siddharth Gupta, Metodija Najdoski, Violeta Koleva, Theocharis Tzanoudakis, Frederik Firschke, Peter Bogdanoff, Matthew T. Mayer   +8 more
wiley   +1 more source

Density functional theory and molecular dynamic simulation studies on the corrosion inhibition of some thiosemicarbazide derivatives on aluminum metal

Journal of Applied Surfaces and Interfaces, 2020
Aluminum (Al), one of the most comercially used metals is also susceptible to corrosion like iron and zinc when subjected to corrosive environments, either in the industries or during applications in general.
Abdullahi Muhammad Ayuba, Thomas Aondofa Nyijime, Abdulfatah Shehu Muhammad   +2 more
doaj   +1 more source

A Self-consistent DFT+DMFT scheme in the Projector Augmented Wave : Applications to Cerium, Ce2O3 and Pu2O3 with the Hubbard I solver and comparison to DFT+U

, 2013
An implementation of full self-consistency over the electronic density in the DFT+DMFT framework on the basis of a plane wave-projector augmented wave (PAW) DFT code is presented.
Anisimov V I, B Amadon, Enkovaara J, Golubkov A V, Jacob D, Karolak M, Lide D R, Suzuki M-T, Zhao J Z   +8 more
core   +1 more source

Density Functional Theory Approach to Noncovalent Interactions via Interacting Monomer Densities [PDF]

, 2010
A recently proposed "DFT+dispersion" treatment (Rajchel et al., Phys. Rev. Lett., 2010, 104, 163001) is described in detail and illustrated by more examples. The formalism derives the dispersion-free density functional theory (DFT) interaction energy and
Adamo, Ahlrichs, Allen, Becke, Becke, Boese, Chai, Cybulski, Elstner, Grimme, Grzegorz Chałasiński, Grüning, Gutowski, Halkier, Hellmann, Heßelmann, Heßelmann, Janesko, Jansen, Jeziorski, Johnson, Jurečka, Korona, Lundqvist, Marcin Modrzejewski, Małgorzata M. Szczęśniak, Michał Hapka, Misquitta, Misquitta, Neumann, Peach, Perdew, Piotr S. Żuchowski, Rajchel, Rajchel, Rybak, Sadlej, Soldán, Stephens, Tawada, Toulouse, Tsuzuki, von Lilienfeld, Wu, Wu, Zhang, Zhao, Zimmerli, Ángyán, Łukasz Rajchel   +49 more
core   +3 more sources

Hydrogel‐Based Photothermal‐Catalytic Membrane for Efficient Cogeneration of Freshwater and Hydrogen in Membrane Distillation System

Advanced Functional Materials, EarlyView.
This work presents an overview of the PTC‐VMD system for water‐hydrogen co‐generation. a) Illustration of the hydrogel‐based PTC membrane and the co‐generation of water and hydrogen. b) Structure of the PTC‐VMD system and the functions of each component layer.
Jiawei Sun, Muhammad Usman Farid, Wenlong Xi, Gang Lu, Min Wei Boey, Sai Kishore Ravi, Patrick H.‐L. Sit, Alicia Kyoungjin An   +7 more
wiley   +1 more source

Testing Predictions from Density Functional Theory at Finite Temperatures: $\beta_2$-Like Ground States in Co-Pt

, 2015
We perform a critical assessment of the accuracy of DFT-based methods in predicting stable phases within the Co-Pt binary alloy. Statistical mechanical analysis applied to zero kelvin DFT predictions yields finite-temperature results that can be directly
Decolvenaere, Elizabeth, Gordon, Michael J., Van der Ven, Anton   +2 more
core   +1 more source