Results 81 to 90 of about 38,282 (168)

Possibilities of Controlling the Quantum States of Hole Qubits in an Ultrathin Germanium Layer Using a Magnetic Substrate: Results from ab Initio Calculations. [PDF]

Nanomaterials (Basel), 2023
Chibisov AN, Chibisova MA, Prokhorenko AV, Obrazcov KV, Fedorov AS, Yu YX.   +5 more
europepmc   +1 more source

Ab-Initio Calculations of TMO Band Structure

, 2018
We review the fundamental aspects related to ab-initio band structure calculations for the SrTiO 3/LaAlO 3 interface, analyzing capabilities and limits of the most advanced approaches, using available experiments as a reference. In particular, we discuss accuracy and failures for what concern the description of electronic, transport, and thermoelectric
openaire   +2 more sources

Ab initio calculation of hyper-neutron matter

Science Bulletin
Published by Springer International ...
Tong, Hui, Elhatisari, Serdar, Meißner, Ulf-G.   +2 more
openaire   +4 more sources

Alloying Effect on Transformation Strain and Martensitic Transformation Temperature of Ti-Based Alloys from Ab Initio Calculations. [PDF]

Materials (Basel), 2023
Fang H, Xu X, Zhang H, Sun Q, Sun J.
europepmc   +1 more source

Comparison of the Performances of the Gaussian and Cadpac ab initio Program Packages on Different Computers

CHIMIA, 1991
Ten different benchmark tests have been performed for different versions of the Gaussian as well as for the Cadpac ab initio program package on nine different computers ranging from vector supercomputers to workstations. The test jobs form a set
Thomas Bally, Pierre-Alain Carrupt, Jacques Weber   +2 more
doaj   +2 more sources

Ab Initio Calculations on the Ground and Excited Electronic States of Thorium-Ammonia, Thorium-Aza-Crown, and Thorium-Crown Ether Complexes. [PDF]

Molecules, 2023
Lu Z, Jackson BA, Miliordos E.
europepmc   +1 more source

A Comparative Study of Electronic, Optical, and Thermoelectric Properties of Zn-Doped Bulk and Monolayer SnSe Using Ab Initio Calculations. [PDF]

Nanomaterials (Basel), 2023
Al Bouzieh N, Sattar MA, Benkraouda M, Amrane N.   +3 more
europepmc   +1 more source

Exploring Hydrogen Incorporation into the Nb₄AlC₃ MAX Phases: Ab Initio Calculations. [PDF]

Materials (Basel), 2022
Fu Y, Li Z, Gao W, Zhao D, Huang Z, Sun B, Yan M, Liu G, Liu Z.   +8 more
europepmc   +1 more source

The Atomic Structure and Mechanical Properties of ZIF-4 under High Pressure: Ab Initio Calculations. [PDF]

Molecules, 2022
Shi Z, Weng K, Li N.
europepmc   +1 more source

Ab Initio Calculations of Oxosulfatovanadates. [PDF]

Acta Chemica Scandinavica, 1996
Torben Frøberg, Helge Johansen, Joan Nielsen, Carsten Christophersen, Ryszard Gawinecki, Günter Häfelinger, Muhammed Nour Homsi, Frank K. H. Kuske, Monika Haugg, Nathalie Trabesinger-Rüf, Elmar G. Weinhold   +10 more
openaire   +1 more source