Results 191 to 200 of about 1,610,034 (354)

Ab initio calculations of neutrinoless ββ decay refine neutrino mass limits

, 2023
Holt J, Belley A, Miyagi T, Stroberg S.
europepmc   +1 more source

Ab Initio Calculations of Chitosan Effects on the Electronic Properties of Unpassivated Triangular ZnO Nanowires Oriented along [0001] Directions. [PDF]

ACS Omega, 2023
Thirumuruganandham SP, Cuevas Figueroa JL, Baños AT, Mowbray DJ, Terencio T, Martinez MO.   +5 more
europepmc   +1 more source

NEW COMPUTATIONAL FRAMEWORKS AND PERSPECTIVES FOR AB INITIO ELECTRONIC-STRUCTURE CALCULATIONS IN QUANTUM MANY-BODY THEORY

Dongming Li
openalex   +2 more sources

Plaid‐Like Spin Splitting and Chirality of Magnon Bands in Antiferromagnetic MnTe2

Advanced Science, EarlyView.
Helicity‐ and angle‐resolved Raman spectroscopy reveals chiral magnons in the non‐coplanar antiferromagnet MnTe 2. Combined with first‐principles calculations and spin‐wave theory, the results establish its altermagnetic character through circular Raman dichroism, reduced rotational symmetry, and a distinctive plaid‐like momentum‐space magnon spin ...
Dirk Wulferding, Daehyeon An, Jiwon Choi, Dongmin Moon, Youngsu Choi, Sivasakthi Kuppusamy, Sritharan Krishnamoorthi, Raman Sankar, Myung Joon Han, Se Kwon Kim, Kwang‐Yong Choi   +10 more
wiley   +1 more source

Ab Initio Calculations of Spin Waves: A Review of Theoretical Approaches and Applications. [PDF]

Materials (Basel)
Neugum M, Schindlmayr A.
europepmc   +1 more source

Development and Applications of a Magnetism‐Aware General‐Purpose Atomic Cluster Expansion Potential for the Fe‐O‐H Ternary System

Advanced Science, EarlyView.
Hydrogen‐driven iron oxide reduction, water‐iron corrosion, and hydrogen embrittlement of metallic iron share the same Fe‐O‐H chemistry. A general‐purpose Atomic Cluster Expansion potential covers this chemistry across the full concentration range with explicit Ising‐like treatment of magnetism.
Baptiste Bienvenu, Mira Todorova, Jörg Neugebauer, Dierk Raabe, Matous Mrovec, Ralf Drautz   +5 more
wiley   +1 more source

Elucidation of the Ro-Vibrational Band Structures in the Silicon Tetrafluoride Spectra from Accurate Ab Initio Calculations. [PDF]

Molecules
Egorov O, Rey M.
europepmc   +1 more source

Kinetics and thermodynamics of linear C2-C5 aldehyde radicals: from Ab Initio calculations to combustion modeling

Zhiheng Zhu, Yaozong Duan, Zhang Tian, Zhengmeng Hou, Fashe Li, Hua Wang   +5 more
openalex   +1 more source

Probing Electrocatalyst Design for Product Selectivity in CO2 Reduction

Advanced Science, EarlyView.
Selective CO2 electroreduction is controlled by catalyst structure, dynamic surface reconstruction, adsorbate interactions, and reaction microenvironment. This review summarizes Cu‐ and non‐Cu‐based catalysts, single‐atom and molecular systems, degradation pathways, and operando/computational strategies for steering CO2RR toward hydrocarbons ...
Suvodeep Sen, Bapan Biswas, Apinya Ngoipala, Julia Wiktor, Ujjwal Pal, Shalini Singh   +5 more
wiley   +1 more source

Assignment of H2O–HF rotational lines via ab initio calculations [PDF]

Roman I. Ovsyannikov, Sergei Belov, German Yu. Golubiatnikov, Dominika Viglaska, Xiao-Gang Wang, Tucker Carrington, Nikolai F. Zobov, Jonathan Tennyson, Oleg L. Polyansky A B   +8 more
openalex   +2 more sources