Results 61 to 70 of about 21,812,597 (319)

Reversible hydrogen storage in Y2C MXene under the influence of functional groups (F, Cl, OH)

Scientific Reports
The hydrogen storage potential of the bare MXenes Y2C and terminated Y2CT2, where T is O, OH, or F, were studied using density functional theory (DFT). Hydrogen adsorption and desorption behaviors are simulated by ab initio molecular dynamic simulations.
Thanasee Thanasarnsurapong, Suchanuch Sringamprom, Weekit Sirisaksoontorn, Sirichok Jungthawan, Thanayut Kaewmaraya, Adisak Boonchun   +5 more
doaj   +1 more source

Effects of Fe and Ni Doping on the Electronic Structure and Optical Properties of Cu₂ZnSnS₄

Crystals, 2023
This study evaluated the electronic structure and optical properties of Fe-doped, Ni-doped, and (Fe,Ni)-co-doped Cu2ZnSnS4 through the first-principles pseudopotential plane-wave method based on density functional theory.
Xiufan Yang, Xinmao Qin, Wanjun Yan, Chunhong Zhang, Dianxi Zhang   +4 more
doaj   +1 more source

Single-atom alloy catalysts designed by first-principles calculations and artificial intelligence [PDF]

Nature Communications, 2020
Single-atom-alloy catalysts (SAACs) have recently become a frontier in catalysis research. Simultaneous optimization of reactants’ facile dissociation and a balanced strength of intermediates’ binding make them highly efficient catalysts for several ...
Zhongkang Han, Debalaya Sarker, Runhai Ouyang, A. Mazheika, Yi Gao, S. Levchenko   +5 more
semanticscholar   +1 more source

Feasibility and Safety of High‐Dose Proton Re‐Irradiation in Recurrent Pediatric Central Nervous System Tumors: A Single‐Institution Retrospective Study

Pediatric Blood &Cancer, EarlyView.
ABSTRACT Purpose Pediatric central nervous system (CNS) tumors often recur despite multimodality therapy. Although re‐irradiation (re‐RT) has historically been limited by concerns for severe late toxicities, modern techniques have renewed interest in this approach. Proton therapy provides dosimetric advantages that may enable curative re‐treatment with
Jin‐Ho Song, Jonathan Baron, Carlos Chavez Perez, Sidharth Ramesh, Jane Minturn, Kavita A. Desai, Amish C. Shah, Jean M. Belasco, Kristina A. Cole, Michael J. Fisher, Phillip B. Storm, Peter M. Madsen, Goldie Kurtz, Robert A. Lustig, Christine Hill‐Kayser, Michael J. LaRiviere   +15 more
wiley   +1 more source

First-principles calculations to investigate the bulk, electronic, optical and thermoelectric properties of BaGe2As2 and BaGe2P2 alloys

Results in Materials
The structural, elastic, electronic, and optical properties of BaGe2As2 and BaGe2P2 have been theoretically investigated, but their thermoelectric properties have not been reported.
Debora Nameme, George S. Manyali, Michael Nakitare Waswa, Job W. Wafula   +3 more
doaj   +1 more source

Tunable Electronic Transport of New-Type 2D Iodine Materials Affected by the Doping of Metal Elements

Molecules, 2023
2D iodine structures under high pressures are more attractive and valuable due to their special structures and excellent properties. Here, electronic transport properties of such 2D iodine structures are theoretically studied by considering the influence
Jie Li, Yuchen Zhou, Kun Liu, Yifan Wang, Hui Li, Artem Okulov   +5 more
doaj   +1 more source

Network equilibration and first-principles liquid water. [PDF]

, 2004
Motivated by the very low diffusivity recently found in ab initio simulations of liquid water, we have studied its dependence with temperature, system size, and duration of the simulations.
Anglada, Asthagiri, Becke, Benedict, Berendsen, Berendsen, Berendsen, Boero, Chen, Clough, Curtiss, Dion, Emilio Artacho, Gallo, Geissler, Ghanty, Giovambattista, Grossman, Guo, Hamann, Hammer, Hohenberg, Izvekov, Junquera, Kim, Kleinman, Kohn, Kohn, Lee, Lindahl, Louie, Luzar, Luzar, M. V. Fernández-Serra, Mahoney, Mahoney, Masciovecchio, Mills, Odutola, Ordejón, Ordejón, Ortega, Perdew, Raugei, Romero, Schwegler, Silvestrelli, Silvestrelli, Soler, Soper, Sorenson, Sprik, Starr, Stillinger, Troullier, Vaisman   +55 more
core   +2 more sources

Defining Roles in Pediatric Palliative Care: Perspectives From Oncology and Palliative Care Teams

Pediatric Blood &Cancer, EarlyView.
ABSTRACT Background Early integration of pediatric palliative care (PPC) is associated with improved symptom management, quality of life, and healthcare utilization for children with cancer. Despite this, variation persists in how PPC is understood, operationalized, and integrated within pediatric oncology programs. In particular, ambiguity surrounding
Leeat Granek, Lori Wiener, Stephanie Veldhuijzen van Zanten, Donna Johnston, Fyeza Hasan, Adam Rapoport, Nathasha Datoo, Kimberley Widger, Sumit Gupta, Karen Fergus, Anthony K. C. Chan, Alisha Kassam, Emily McCullogh, Dave Lysecki   +13 more
wiley   +1 more source

Modulation of Cerium Carbonate Crystal Growth by Polyvinylpyrrolidone using Density Functional Theory

Acta Chimica Slovenica, 2022
Cerium carbonate crystal morphology is predicted using density functional theory (DFT) simulations in this paper. In the nucleation phase, the ketone group in polyvinylpyrrolidone (PVP) will preferentially bind to Ce3+ to form complexes and provide ...
Deyun Sun, Yanhong Hu, Mao Tang, Ze Hu, Peng Liu, Zhaogang Liu, Jinxiu Wu   +6 more
doaj   +1 more source

First-Principles Calculations at Constant Polarization

, 2005
We develop an exact formalism for performing first-principles calculations for insulators at fixed electric polarization. As shown by Sai, Rabe, and Vanderbilt (SRV) [N. Sai, K. M. Rabe, and D. Vanderbilt, Phys. Rev.
David Vanderbilt, Oswaldo Diéguez, S. Sawada   +2 more
core   +1 more source