Results 101 to 110 of about 1,174,829 (288)

Density Functional Theory versus the Hartree Fock Method: Comparative Assessment

, 2003
We compare two different approaches to investigations of many-electron systems. The first is the Hartree-Fock (HF) method and the second is the Density Functional Theory (DFT).
A Z Msezane, Amusia M Ya, Amusia M Ya, Amusia M Ya, Amusia M Ya, Amusia M Ya, Bardeen J, Burke K, Dzuba V A, Hartree D R, Hartree D R, Landau L D, Landau L D, M Ya Amusia, Parr R G, V R Shaginyan   +15 more
core   +2 more sources

Investigation of Thermo‐Chemical Processes in Commercial MgO‐C Refractory Bricks With and Without MgO‐C Recyclate at Elevated Temperatures

Advanced Engineering Materials, EarlyView.
This study investigates thermo‐chemical processes during high‐temperature testing of two commercial MgO‐C brick grades, one containing 47.5 wt.% MgO‐C recyclate. Using ETV, DTA/TG‐MS, XRD, and SEM/EDS/EBSD, mechanisms such as carbothermal reduction of magnesia, impurity incorporation into the secondary MgO surface layer, and calcium‐rich phase ...
Alexander Schramm, Jana Hubálková, Christian Schimpf, Thomas Schemmel, Christos G. Aneziris, Anja Weidner, Horst Biermann   +6 more
wiley   +1 more source

Improving the quality of the fracture liaison service through the implementation of a structured health record

BMJ Open Quality, 2023
Knut Harboe, Ane Djuv, Hege Nysted, Toril Kristin Kirkhus, Oda Horpestad, Fredrik Holten Birkeland, Birgitte Wågsæther Mehl, Erlend Johnsen, Aksel Paulsen   +8 more
doaj   +1 more source

Combined Process‐ and Phase‐Field‐Simulation to Predict the Microstructure of Single‐Crystal Ni‐Based Superalloys

Advanced Engineering Materials, EarlyView.
A combined finite element and phase‐field approach predicts the evolution of microstructure during the directional solidification of Ni‐based superalloys. The model reveals how withdrawal rate, temperature gradient, and wall thickness control the dendrite spacing, highlighting the strong effect of surface regions in thin sections where dendrite growth ...
Sean Böhm, André B. Baldissera, Rainer Völkl, Uwe Glatzel   +3 more
wiley   +1 more source

Hartree-Fock symmetry breaking around conical intersections

, 2018
We study the behavior of Hartree-Fock (HF) solutions in the vicinity of conical intersections. These are here understood as regions of a molecular potential energy surface characterized by degenerate or nearly-degenerate eigenfunctions with identical ...
Henderson, Thomas M., Jake, Lena C., Scuseria, Gustavo E.   +2 more
core   +1 more source

Novel Tailoring of Ternary ZnS‐MXene‐TiO2 Nanocomposite Heterojunction and Its Tunable Electrochemical Properties With Enhanced Photocatalytic Degradation

Advanced Engineering Materials, EarlyView.
ZnS‐MXene‐TiO2 nanocomposite heterojunction for photocatalytic decomposition of this methylene blue dye (MB) greatly improves light absorption, charge separation, and active site area. Two‐dimensional MXene forms nanocomposites by easily combining them with 0D (quantum dots), 1D (tube and wire), 2D (plane and sheet), and 3D (particle and lamellar ...
Latiful Kabir, Dohyun Kim, Minho Song, Jae Doc Na, Young Jun Joo, Kwang Youn Cho, Karna Wijaya, Won‐Chun Oh   +7 more
wiley   +1 more source

Nuclear Factor kappa B is required for the production of infectious human herpesvirus 8 virions

Frontiers in Microbiology, 2014
Human herpesvirus 8 (HHV8) infection leads to potent activation of nuclear factor kappa B (NFB) in primary and transformed cells. We used recombinant HHV8 (rKSHV.219) expressing green fluorescent protein under the constitutive cellular promoter ...
Negin N Blattman, Negin N Blattman, Michael eLagunoff, Lawrence eCorey, Lawrence eCorey   +4 more
doaj   +1 more source

High frequency band communication application in Malaysia [PDF]

, 2008
High frequency (HF) radio frequencies are between 3 and 30 MHz.[1] Also known as the decameter band or decameter wave as the wavelengths range from one to ten decameters. Shortwave (2.310 - 25.820 MHz)[1] overlaps and is slightly lower than HF. Since the
Abdul Razak, Mohammad Hafizul, Idrus, Sevia Mahdaliza   +1 more
core  

Molecular fluorine chemistry in the early Universe

, 2007
Some models of Big Bang nucleosynthesis suggest that very high baryon density regions were formed in the early Universe, and generated the production of heavy elements other than lithium such as fluorine F.
A. Lipovka, Abel, Abel, Affleck, Applegate, Aracil, Bennett, Brown, Cohen, Cyburt, D. Puy, D. Talbi, Dubrovich, Dubrovich, Dubrovich, Fehsenfeld, Flower, Freedman, Galli, Hirata, Janev, Jedamzik, Jedamzik, Jensen, Kurki-Suonio, Lepp, Lepp, Lipovka, Maoli, Maoli, Matsuura, Muenter, Neufeld, Núñez-López, P. Vonlanthen, Pfenniger, Pichon, Puy, Puy, Puy, Rothe, Schilke, Signore, Songaila, Stancil, Stancil, Thomas, V. Dubrovich, Xu, Yoshida, Zhu   +50 more
core   +2 more sources

Low‐Angle Grain Boundaries and Re‐Segregation in Single‐Crystalline Ni‐Base Superalloys

Advanced Engineering Materials, EarlyView.
This work demonstrates that Re‐segregation at low‐angle grain boundaries (LAGBs) in Ni‐base superalloys is influenced by misorientation angle. Advanced microscopy and atom probe tomography reveal that higher misorientation angles increases Re‐segregation.
Alireza B. Parsa, Aparna Saksena, Alesander Kostka, Pascal Thome, Felicitas Scholz, Alexandre Mussi, Christoph Somsen, Baptiste Gault, Jan Frenzel, Gunther Eggeler   +9 more
wiley   +1 more source