Results 111 to 120 of about 38,282 (168)

Ab initio calculations of conduction band effective mass parameters of thermoelectric [Formula: see text] (X, Y = Si, Ge, Sn) alloys. [PDF]

Sci Rep, 2020
Guerra JM, Mahr C, Giar M, Czerner M, Heiliger C.   +4 more
europepmc   +1 more source

Crystal structure of rare earth and group III nitride alloys by ab initio calculations. [PDF]

Sci Rep, 2020
Winiarski MJ, Kowalska DA.
europepmc   +1 more source

Energetic and Spectroscopic Properties of Astrophysically Relevant MgC₄H Radicals Using High-Level Ab Initio Calculations. [PDF]

J Phys Chem A
Roy T, Satpati S, Sinjari A, Anoop A, Thimmakondu VS, Ghosal S.   +5 more
europepmc   +1 more source

Predissociation resonances and accurate ab initio calculations of dication HF². [PDF]

RSC Adv, 2021
Liu D, Li R, Ren J, Cheng Y, Yan B, Wu Y, Wang JG, Zhang SB.   +7 more
europepmc   +1 more source

Ring Structures of Metal Atom Doped C₉, C₁₁, and C₁₃ Clusters from Ab Initio Calculations-The Finding of a Gd@C₁₃ Magnetic Superatom Ring. [PDF]

ACS Omega
Kumar V.
europepmc   +1 more source

Predicting material properties by integrating high-throughput experiments, high-throughput ab-initio calculations, and machine learning. [PDF]

Sci Technol Adv Mater, 2020
Iwasaki Y, Ishida M, Shirane M.
europepmc   +1 more source

Effect of Hydrostatic Pressure on the <i>g</i> Tensor and Hyperfine Coupling Constants of the Nitroxide Radical Characterized by <i>Ab Initio</i> Calculations. [PDF]

J Phys Chem Lett
Gurgenidze A, Krylov AI, Takahashi S.
europepmc   +1 more source

Ab initio Calculation for Positronic Compounds

Journal of Computer Chemistry, Japan, 2014
TACHIKAWA, Masanori, KITA, Yukiumi
openaire   +1 more source

The Halogen-Bond Nature in Noble Gas-Dihalogen Complexes from Scattering Experiments and Ab Initio Calculations. [PDF]

Molecules, 2019
Nunzi F, Di Erasmo B, Tarantelli F, Cappelletti D, Pirani F.   +4 more
europepmc   +1 more source

Ab Initio Calculations of Quantum Light-Matter Interactions in General Electromagnetic Environments. [PDF]

J Chem Theory Comput
Svendsen MK, Thygesen KS, Rubio A, Flick J.   +3 more
europepmc   +1 more source