Chemical bonding within A ^III B ^VI materials under uniaxial compression.

Autor: Stepanov RS; Research Institute of Physics, Institute of Physics, Herzen State Pedagogical University of Russia, 48 Moika emb., St Petersburg 191186, Russia. akolobov@herzen.spb.ru., Radina AD; Project Center for Energy Transition and ESG, Skolkovo Institute of Science and Technology, 30 Bolshoi Blv., bld. 1, Moscow 121205, Russia., Tantardini C; Hylleraas center, Department of Chemistry, UiT The Arctic University of Norway, PO Box 6050 Langnes, N-9037 Tromsø, Norway. christiantantardini@ymail.com.; Department of Materials Science and NanoEngineering, Rice University, Houston, Texas 77005, USA.; Institute of Solid State Chemistry and Mechanochemistry SB RAS, 18 Kutateladze, Novosibirsk 630128, Russia., Kvashnin AG; Project Center for Energy Transition and ESG, Skolkovo Institute of Science and Technology, 30 Bolshoi Blv., bld. 1, Moscow 121205, Russia., Kolobov AV; Research Institute of Physics, Institute of Physics, Herzen State Pedagogical University of Russia, 48 Moika emb., St Petersburg 191186, Russia. akolobov@herzen.spb.ru.; Department of Electronics, Institute of Physics, Herzen University, 48 Moika emb., St. Petersburg 191186, Russia.

Publikováno v: Physical chemistry chemical physics : PCCP [Phys Chem Chem Phys] 2024 Aug 07; Vol. 26 (31), pp. 20984-20992. Date of Electronic Publication: 2024 Aug 07.

VAMPyR-A high-level Python library for mathematical operations in a multiwavelet representation.

Autor: Bjørgve M; Hylleraas Center, Department of Chemistry, UiT The Arctic University of Norway, P.O. Box 6050 Langnes, N-9037 Tromsø, Norway., Tantardini C; Hylleraas Center, Department of Chemistry, UiT The Arctic University of Norway, P.O. Box 6050 Langnes, N-9037 Tromsø, Norway.; Department of Materials Science and NanoEngineering, Rice University, Houston, Texas 77005, USA., Jensen SR; Hylleraas Center, Department of Chemistry, UiT The Arctic University of Norway, P.O. Box 6050 Langnes, N-9037 Tromsø, Norway., Gerez S GA; Hylleraas Center, Department of Chemistry, UiT The Arctic University of Norway, P.O. Box 6050 Langnes, N-9037 Tromsø, Norway., Wind P; Hylleraas Center, Department of Chemistry, UiT The Arctic University of Norway, P.O. Box 6050 Langnes, N-9037 Tromsø, Norway., Di Remigio Eikås R; Hylleraas Center, Department of Chemistry, UiT The Arctic University of Norway, P.O. Box 6050 Langnes, N-9037 Tromsø, Norway.; Algorithmiq Ltd., Kanavakatu 3C, FI-00160 Helsinki, Finland., Dinvay E; Hylleraas Center, Department of Chemistry, UiT The Arctic University of Norway, P.O. Box 6050 Langnes, N-9037 Tromsø, Norway., Frediani L; Hylleraas Center, Department of Chemistry, UiT The Arctic University of Norway, P.O. Box 6050 Langnes, N-9037 Tromsø, Norway.

Publikováno v: The Journal of chemical physics [J Chem Phys] 2024 Apr 28; Vol. 160 (16).

Scalar Relativistic Effects with Multiwavelets: Implementation and Benchmark.

Autor: Brakestad A; Hylleraas Centre for Quantum Molecular Sciences, UiT The Arctic University of Norway, Tromsø 9037, Norway.; Department of Chemistry, UiT The Arctic University of Norway, Tromsø 9037, Norway., Jensen SR; Hylleraas Centre for Quantum Molecular Sciences, UiT The Arctic University of Norway, Tromsø 9037, Norway.; Department of Chemistry, UiT The Arctic University of Norway, Tromsø 9037, Norway., Tantardini C; Hylleraas Centre for Quantum Molecular Sciences, UiT The Arctic University of Norway, Tromsø 9037, Norway.; Department of Chemistry, UiT The Arctic University of Norway, Tromsø 9037, Norway.; Department of Materials Science and NanoEngineering, Rice University, Houston, Texas 77005, United States., Pitteloud Q; Hylleraas Centre for Quantum Molecular Sciences, UiT The Arctic University of Norway, Tromsø 9037, Norway.; Department of Chemistry, UiT The Arctic University of Norway, Tromsø 9037, Norway., Wind P; Hylleraas Centre for Quantum Molecular Sciences, UiT The Arctic University of Norway, Tromsø 9037, Norway.; Department of Chemistry, UiT The Arctic University of Norway, Tromsø 9037, Norway., Užulis J; Department of Physics, University of Latvia, Jelgavas iela 3, Riga, Latvia 1004, Latvia., Gulans A; Department of Physics, University of Latvia, Jelgavas iela 3, Riga, Latvia 1004, Latvia., Hopmann KH; Department of Chemistry, UiT The Arctic University of Norway, Tromsø 9037, Norway., Frediani L; Hylleraas Centre for Quantum Molecular Sciences, UiT The Arctic University of Norway, Tromsø 9037, Norway.; Department of Chemistry, UiT The Arctic University of Norway, Tromsø 9037, Norway.

Publikováno v: Journal of chemical theory and computation [J Chem Theory Comput] 2024 Jan 23; Vol. 20 (2), pp. 728-737. Date of Electronic Publication: 2024 Jan 05.

Ultrafast Polarization Switching in BaTiO 3 Nanomaterials: Combined Density Functional Theory and Coupled Oscillator Study.

Autor: Zhilyaev P; MIREA-Russian Technological University, Vernadsky Avenue 78, Moscow 119454, Russia., Brekhov K; MIREA-Russian Technological University, Vernadsky Avenue 78, Moscow 119454, Russia., Mishina E; MIREA-Russian Technological University, Vernadsky Avenue 78, Moscow 119454, Russia., Tantardini C; Hylleraas Center, UiT the Arctic University of Norway, P.O. Box 6050 Langnes, Tromsø N-9037, Norway.; Department of Materials Science and NanoEngineering, Rice University, Houston, Texas 77005, United States of America.; Institute of Solid State Chemistry and Mechanochemistry SB RAS, ul. Kutateladze 18, Novosibirsk 630128, Russian Federation.

Publikováno v: ACS omega [ACS Omega] 2024 Jan 17; Vol. 9 (4), pp. 4594-4599. Date of Electronic Publication: 2024 Jan 17 (Print Publication: 2024).

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