Results 81 to 90 of about 259,778 (317)

DFT Exchange: Sharing Perspectives on the Workhorse of Quantum Chemistry and Materials Science [PDF]

, 2022
In this paper, the history, present status, and future of density-functional theory (DFT) is informally reviewed and discussed by 70 workers in the field, including molecular scientists, materials scientists, method developers and practitioners.
Ilaria, Ciofini, Giovanni, Vignale, Andrew, Teale, Thomas, Frauenheim, Matthias, Scheffler, Jianwei, Sun, Alberto, Vela, Alexei, Arbuznikov, Balint, Aradi, Elisa, Rebolini, Nikitas, Gidopoulous, Mathieu, Lewin, Pina, Romaniello, Henry, Chermette, Lucia, Reining, Adrienn, Ruzsinszky, Tomasz, Wesolowski, Eric, Cances, Neepa, Maitra, Emmanuel, Fromager, Frank, De Proft, Pascal, Pernot, Patrizia, Calaminici, Caludia, Draxl, Peter, Schwerdtfeger, Jiali, Gao, Anna, Krylov, Peter, Gill, John, Dobson, Paul, Geerlings, Sam, Trickey, Patricio, Fuentealba, Erin, Johnson, Martin, Kaupp, Pierre-Francois, Loos, Trygve , Helgaker, Paul, Ayers, Carsten, Ullrich, Simen, Kvaal, Emily, Carter, Andreas, Gorling, Andre, Laestadius, Evert Jan, Baerends, Oleg, Gritsenko, Robert , Jones, Andreas, Koster, Vincenzo, Barone, Katarzyna, Pernal, Andreas, Savin, Mel, Levy, Daniel, Crawford, Stefan , Grimme, Hans Jorgen, Jensen, Carlo, Adamo, David, Tozer, TIm, Gould, Pratim, Chattaraj, Shubin, Liu, John , Perdew, Erik, Tellgren, Leeor, Kronik, Paola, Gori-Giorgi, Piotr, Piecuch, Giulia, Galli, Frank, Neese, Viktor, Staroverov, Dennis, Salahub, Xin, Xu, Laura, Gagliardi, Weitao, Yang   +69 more
core   +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

Partition-DFT on the water dimer [PDF]

The Journal of Chemical Physics, 2017
As is well known, the ground-state symmetry group of the water dimer switches from its equilibrium Cs-character to C2h-character as the distance between the two oxygen atoms of the dimer decreases below RO–O∼2.5 Å. For a range of RO–O between 1 and 5 Å, and for both symmetries, we apply Partition Density Functional Theory (PDFT) to find the unique ...
Gómez, Sara, Nafziger, Jonathan, Restrepo, Albeiro, Wasserman, Adam   +3 more
openaire   +3 more sources

Modeling Dislocation Cutting of γ′ Precipitates in Ni‐Base Superalloys: Linking Atomistic and Dislocation Dynamics Simulations

Advanced Engineering Materials, EarlyView.
Dislocation cutting of γ′ precipitates in Ni‐based superalloys is investigated by linking atomistic simulations with discrete dislocation dynamics. The critical cutting stress is shown to be governed by the antiphase boundary energy, while line tension effects promote edge‐preferred cutting.
Frédéric Houllé, Siwen Gao, Marc Fivel, Anxin Ma, Daria Smirnova, Sriram Anand, Arun Prakash, Julien Guénolé, Alexander Hartmaier, Erik Bitzek   +9 more
wiley   +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

Structure determination of Au on Pt(111) surface:LEED, STM and DFT Study [PDF]

, 2015
Low-energy electron diffraction (LEED), scanning tunneling microscopy (STM) and density functional theory (DFT) calculations have been used to investigate the atomic and electronic structure of gold deposited (between 0.8 and 1.0 monolayer) on the Pt(111)
Paweł Jóźwik, Aleksander Krupski, Moors, Marco, Tomasz Kobiela, Jóźwik, Paweł, Marco Moors, Kobiela, Tomasz, Krupski, Aleksander, Katarzyna Krupski, Krupski, Katarzyna   +9 more
core   +1 more source

DFT-Based Approach Enables Deliberate Tuning of Alloy Nanostructure Plasmonic Properties [PDF]

, 2021
Alloying of noble metals is lately being explored as a way to tune the optical and plasmonic properties of metal nanostructures. In order to rationally modulate properties by alloying, there is a need to fundamentally understand how the composition ...
Jordi Sancho-Parramon, Jordi Sancho-Parramon (2041435), Matej Bubaš, Matej Bubaš (11608468)   +3 more
core   +1 more source

Elastic Properties and Thermal Expansion Behavior of a Polycrystalline VMnFeCoNi High‐Entropy Alloy

Advanced Engineering Materials, EarlyView.
The high‐entropy alloy (HEA) V20Mn20Fe20Co20Ni20 (composition in at.%) can be made single‐phase face‐centered cubic (FCC) when annealed above 1338 K followed by water quenching. In this state, the alloy exhibits the greatest strength‐ductility combination of any quinary single‐phase FCC HEA.
Guillaume Laplanche, Marie Münchhalfen, Aditya Srinivasan Tirunilai, Jürgen Schreuer   +3 more
wiley   +1 more source

Constant inner potential DFT for modelling electrochemical systems under constant potential and bias [PDF]

, 2023
Electrochemical interfaces and reactions play a decisive role in \textit{e.g.} clean energy conversion but understanding their complex chemistry remains an outstanding challenge.
Tongwei, Wu, Marko, Melander, Karoliina, Honkala   +2 more
core   +1 more source

Identification and in silico screening of natural phloroglucinols as potential PI3Kα inhibitors: A computational approach for drug discovery

Open Chemistry
Breast cancer is the biggest cause of death among women worldwide. Natural chemicals from medicinal plants offer promise for cancer therapy. This research screens 29 Dryopteris species plant-derived chemicals, mostly phloroglucinols, for breast cancer ...
Siddique Farhan, Daoui Ossama, Ayoub Monisa, Elkhattabi Souad, Chtita Samir, Afzal Samina, Mohyuddin Abrar, Kaukab Iram, Ejaz Syeda Abida, Salamatullah Ahmad Mohammad, Ibenmoussa Samir, Wondmie Gezahign Fentahun, Bourhia Mohammed   +12 more
doaj   +1 more source