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1“... on governing adsorption energies and geometrical features at the nanoscale using the density functional theory...”
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6“...Abstract Using static and dynamic density functional theory (DFT) methods with a cluster model...”
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9“...-Project (MP) density functional theory (DFT) calculation repository. Specifically, if the relative...”
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10“...Density functional theory (DFT) calculations were employed to investigate the structural...”
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12“... to the values calculated using density functional theory (DFT). There were significant deviations observed...”
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14“... set-up (Py-GC/MS) and density functional theory(DFT) theory was used to reveal the initial pyrolysis...”
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15por Li Huan Zhang, Xin Xin Xia, Wei Guo Sun, Cheng Lu, Xiao Yu Kuang, Bo Le Chen, George Maroulis“... structure AnaLYsis by Particle Swarm Optimization) method combined with density functional theory...”
Publicado 2018
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16por Noorshida Mohd Ali, Anthony J. H. M. Meijer, Michael D. Ward, Norlinda Daud, Norhayati Hashim, Illyas Md Isa“... governed by the hydrogen bond in the solvation hydration shell, density functional theory (DFT...”
Publicado 2021
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18“... of C1-C2 alcohol decomposition based on a density functional theory open database....”
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19por Mark Kamper Svendsen, Yaniv Kurman, Peter Schmidt, Frank Koppens, Ido Kaminer, Kristian S. Thygesen“... framework by combining density functional theory with macroscopic quantum electrodynamics, and use...”
Publicado 2021
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20“..., in this work, we adopt the recently formulated thermally-assisted-occupation density functional theory (TAO-DFT...”
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