Results 181 to 190 of about 7,625,136 (322)

First-Order Symmetry-Adapted Perturbation Theory with Double Exchange for Multireference Systems. [PDF]

J Chem Theory Comput
Cieśliński D, Przybytek M, Chałasiński G, Hapka M.   +3 more
europepmc   +1 more source

One- and Two-Particle Correlation Functions in the Cluster Perturbation Theory for Cuprates. [PDF]

Materials (Basel), 2023
Kuz'min VI, Nikolaev SV, Korshunov MM, Ovchinnikov SG.   +3 more
europepmc   +1 more source

Influence of an Argon/Silane Atmosphere on the Temperature of a Thermal Plasma

Advanced Engineering Materials, EarlyView.
The influence of a silane‐doped argon atmosphere on the chemical composition and temperature of a thermal nontransferring argon plasma is investigated using optical emission spectroscopy. As a result of the high amount of free electrons resulting from the stepwise ionization and dissociation of the silane molecule, even a silane addition of 0.01 vol ...
Lena Kreie, David Kramer, Thomas Scheithauer, Hans Jürgen Maier, Thomas Hassel   +4 more
wiley   +1 more source

Correlation-Driven Spin-Component-Scaled Second-Order Møller-Plesset Perturbation Theory (CD-SCS-MP2). [PDF]

J Chem Theory Comput
Paulau A, Soriano-Agueda L, Matito E.
europepmc   +1 more source

On the Chemical Potential of Many-Body Perturbation Theory in Extended Systems. [PDF]

J Chem Theory Comput, 2023
Hummel F.
europepmc   +1 more source

Application of Raman and Photoluminescence Spectroscopy to MgO‐C Refractories

Advanced Engineering Materials, EarlyView.
Visible to near infrared luminescence of MgO is studied on MgO‐C bricks and nominally pure MgO powder, with focus on two similar sharp high‐intensity signals, at 699 and 871 nm, each surrounded by symmetrical sidebands. The nature of these sidebands is investigated by temperature‐dependent spectroscopic measurements, confirming phonon involvement by ...
Julia Richter, Felix Drechsler, Till M. J. Stadtmüller, Cameliu Himcinschi, Christos G. Aneziris, Jens Kortus   +5 more
wiley   +1 more source

Theory-Guided Discovery of Ion-Exchanged Poly(heptazine imide) Photocatalysts Using First-Principles Many-Body Perturbation Theory. [PDF]

J Am Chem Soc
Hajiahmadi Z, Lo Presti A, Naghavi SS, Antonietti M, Pelicano CM, Kühne TD.   +5 more
europepmc   +1 more source

Vibrational heat-bath configuration interaction with semistochastic perturbation theory using harmonic oscillator or VSCF modals. [PDF]

J Chem Phys, 2023
Tran HK, Berkelbach TC.
europepmc   +1 more source

Pyramidal Structures on Yttria‐Stabilized Zirconia after High Temperature Exposure at 1500°C: New Features on an Old Material

Advanced Engineering Materials, EarlyView.
New features on yttria‐stabilized zirconia after exposure at 1500°C: Newly discovered pyramidal structures on an old material. After exposure at 1550°C on the cross section of YSZ new features, namely pyramidal structures are discovered. These structures grow with time, increase in numbers, appear as singularities, are often arranged in strings, and ...
Doris Sebold, Dylan Jennings, Robert Vaßen   +2 more
wiley   +1 more source

Stochastic-SplitGAS: A Quantum Monte Carlo Multi-Reference Perturbation Theory Based on the Imaginary-Time Evolution of Effective Hamiltonians. [PDF]

J Chem Theory Comput
Bonfirraro L, Weser O, Song M, Li Manni G.   +3 more
europepmc   +1 more source