Results 31 to 40 of about 6,717,903 (305)

A Systemic Insight into Exohedral Actinides and Endohedral Borospherenes: An&B_m and An@B_n (An=U, Np, Pu; m = 28, 32, 34, 36, 38, 40; n = 36, 38, 40)

Molecules, 2022
A series of exohedral actinide borospherenes, An&Bm, and endohedral borospherenes, An@Bn (An=U, Np, Pu; m = 28, 32, 34, 36, 38, 40; n = 36, 38, 40), have been characterized by density functional theory calculations.
Peng Li, Jingbo Wei, Hao Wei, Kerong Wang, Jizhou Wu, Yuqing Li, Wenliang Liu, Yongming Fu, Feng Xie, Jie Ma   +9 more
doaj   +1 more source

Engineering Magnetic Anisotropy of Rhenium Atom in Nitrogenized Divacancy of Graphene

Nanomaterials, 2023
The effects of charging on the magnetic anisotropy energy (MAE) of rhenium atom in nitrogenized-divacancy graphene (Re@NDV) are investigated using density functional theory (DFT) calculations. High-stability and large MAE of 71.2 meV are found in Re@NDV.
Honglei Liu, Guangtian Ji, Pingji Ge, Guixian Ge, Xiaodong Yang, Jinli Zhang   +5 more
doaj   +1 more source

Determining addition pathways and stable isomers for CF3 functionalization of endohedral Gd@C60 [PDF]

Royal Society Open Science, 2018
Using density functional theory approaches, we follow the sequential addition of CF3 functional groups to the surface of the metallic endofullerene species Gd@C60.
Chris Ewels, Jeremy Rio, Hiroyuki Niwa, Haruka Omachi, Hisanori Shinohara, Mark Rayson, Patrick Briddon   +6 more
doaj   +1 more source

Synthesis, Crystal Structure, Density Functional Theory (DFT) Calculations and Molecular Orbital Calculations of 4-Bromoanilinium Perchlorate Single Crystal

Crystals, 2021
The non-covalent interactions have an extensive impact on the physical, chemical and biological activity of materials. A new anilinium derivative, 4-bromoanilinium perchlorate (4BAP), has been synthesized, and its structure was determined by single ...
Mir Waqas Alam, Mohd Farhan, Basma Souayeh, Muhammad Aamir, Muhammad Shuaib Khan   +4 more
doaj   +1 more source

Existence and convergence results for the Galerkin approximation of an electronic density functional [PDF]

, 2010
We formulate and analyze a model for the study of finite clusters of atoms or localized defects in infinite crystals based on orbital-free density functional theory.
CHRISTOPH ORTNER, Langwallner, Bernhard, BERNHARD LANGWALLNER, ENDRE SÜLI, Ortner, Christoph, Süli, Endre   +5 more
core   +1 more source

Reproducibility in density functional theory calculations of solids [PDF]

Science, 2016
A comparison of DFT methods Density functional theory (DFT) is now routinely used for simulating material properties. Many software packages are available, which makes it challenging to know which are the best to use for a specific calculation. Lejaeghere et al. compared the
Lejaeghere, K, Bihlmayer, G, Björkman, T, Blaha, P, Blügel, S, Blum, V, Caliste, D, Castelli, IE, Clark, SJ, Dal Corso, A, De Gironcoli, S, Deutsch, T, Dewhurst, JK, Di Marco, I, Draxl, C, Dułak, M, Eriksson, O, Flores-Livas, JA, Garrity, KF, Genovese, L, Giannozzi, P, Giantomassi, M, Goedecker, S, Gonze, X, Grånäs, O, Gross, EKU, Gulans, A, Gygi, F, Hamann, DR, Hasnip, PJ, Holzwarth, NAW, Iuşan, D, Jochym, DB, Jollet, F, Jones, D, Kresse, G, Koepernik, K, Küçükbenli, E, Kvashnin, YO, Locht, ILM, Lubeck, S, Marsman, M, Marzari, N, Nitzsche, U, Nordström, L, Ozaki, T, Paulatto, L, Pickard, CJ, Poelmans, W, Probert, MIJ, Refson, K, Richter, M, Rignanese, G-M, Saha, S, Scheffler, M, Schlipf, M, Schwarz, K, Sharma, S, Tavazza, F, Thunström, P, Tkatchenko, A, Torrent, M, Vanderbilt, D, Van Setten, MJ, Van Speybroeck, V, Wills, JM, Yates, JR, Zhang, G-X, Cottenier, S   +68 more
openaire   +18 more sources

Generalized Stacking Fault Energies of Aluminum Alloys–Density Functional Theory Calculations

Metals, 2018
Generalized stacking fault energies of aluminum alloys were calculated using density functional theory. Stacking fault energy of aluminum alloys was correlated with the d-electrons number of transition metal alloying elements. The tendency to twinning is
Marek Muzyk, Zbigniew Pakieła, Krzysztof J. Kurzydłowski   +2 more
doaj   +1 more source

Spectral density functionals for electronic structure calculations [PDF]

Physical Review B, 2004
We introduce a spectral density functional theory which can be used to compute energetics and spectra of real strongly--correlated materials using methods, algorithms and computer programs of the electronic structure theory of solids. The approach considers the total free energy of a system as a functional of a local electronic Green function which is ...
Savrasov, S. Y., Kotliar, G.
openaire   +3 more sources

Illuminating mechanochemical reactions by combining real-time fluorescence emission monitoring and periodic time-dependent density-functional calculations [PDF]

, 2021
We provide a proof-of-principle demonstration of the first dual-spectroscopic method for direct and real-time observation of mechanochemical reactions by ball milling, supported by high-level molecular and periodic density-functional theory (DFT ...
Patrick A., Julien, Mihails, Arhangelskis, Martin, Etter, Luzia S., Germann, Andrew J., Morris, Tomislav, Friscic, Robert E. , Dinnebier   +6 more
core   +2 more sources

Density functional theory calculations using the finite element method; pp. 155–178 [PDF]

Proceedings of the Estonian Academy of Sciences, 2008
We propose a method to solve Kohn–Sham equations and to calculate electronic states, total energy, and material properties of non-crystalline, non-periodic structures with l-dependent fully non-local real-space ab initio pseudopotentials using finite ...
Ondřej Čertík, Jiří Vackář, Jiří Plešek   +2 more
doaj   +1 more source