Results 131 to 140 of about 174,741 (346)

Ab initio calculation of the 4He(e,e'd)d reaction

, 2005
The two-body knock-out reaction 4He(e,e'd)d is calculated at various momentum transfers. The full four-nucleon dynamics is taken into account microscopically both in the initial and the final states.
Andreasi, D., Efros, V. D., Leidemann, W., Orlandini, G., Quaglioni, S.   +4 more
core   +1 more source

Artificial Intelligence‐Assisted Workflow for Transmission Electron Microscopy: From Data Analysis Automation to Materials Knowledge Unveiling

Advanced Materials, EarlyView.
AI‐Assisted Workflow for (Scanning) Transmission Electron Microscopy: From Data Analysis Automation to Materials Knowledge Unveiling. Abstract (Scanning) transmission electron microscopy ((S)TEM) has significantly advanced materials science but faces challenges in correlating precise atomic structure information with the functional properties of ...
Marc Botifoll, Ivan Pinto‐Huguet, Enzo Rotunno, Thomas Galvani, Catalina Coll, Payam Habibzadeh Kavkani, Maria Chiara Spadaro, Yann‐Michel Niquet, Martin Børstad Eriksen, Sara Martí‐Sánchez, Georgios Katsaros, Giordano Scappucci, Peter Krogstrup, Giovanni Isella, Andreu Cabot, Gonzalo Merino, Pablo Ordejón, Stephan Roche, Vincenzo Grillo, Jordi Arbiol   +19 more
wiley   +1 more source

The stabilities and geometries of Re-encapsulated Sin(n=16, 20, 24, 28, 32, 36, and 40) clusters: A computational investigation

Main Group Metal Chemistry, 2019
Geometry optimization of the mixed SinRe (n=12, 16, 20, 24, 28, 32, 36, and 40) cages with doublet, quartet, and sextet spin configurations is carried out systematically at the UHF/LanL2DZ level. Equilibrium structures, total energies, and stabilities of
Zhao Run-Ning, Chen Rui, Lin Fan, Sun Zhen-Wu   +3 more
doaj   +1 more source

Relativistic Multiconfigurational Ab Initio Calculation of Uranyl 3d4f Resonant Inelastic X-ray Scattering. [PDF]

Inorg Chem, 2021
Polly R, Schacherl B, Rothe J, Vitova T.
europepmc   +1 more source

Examination of the molecular properties of D-fructose and L-sorbose by abinitio LCAO-MO calculations [PDF]

, 1984
Walter A. Szarek, Sirkka-Liisa Korppi-Tommola, Olivier R. Martin, Vedene H. Smith   +3 more
openalex   +1 more source

Comparison of the canonical transformation and energy functional formalisms for ab initio calculations of self-localized polarons [PDF]

, 2022
Yao Luo, Benjamin K. Chang, Marco Bernardi   +2 more
openalex   +1 more source

Mixed‐Metal Promotion in a Manganese‐Molybdenum Oxynitride as Catalyst to Integrate C─C and C─N Coupling Reactions for the Direct Synthesis of Acetonitrile from Syngas and Ammonia

Advanced Materials, EarlyView.
Transition metal oxy/carbo‐nitrides show great promise as catalysts for sustainable processes. A Mn‐Mo mixed‐metal oxynitride attains remarkable performance for the direct synthesis of acetonitrile, an important commodity chemical, via sequential C─N and C─C coupling from syngas (C1) and ammonia (N1) feedstocks.
M. Elena Martínez‐Monje, Wilson Henao, Tania Rodenas, Patricia Concepción, Virginia Pérez Dieste, Alexander Missyul, Giovanni Agostini, Gonzalo Prieto   +7 more
wiley   +1 more source

Ab initio Calculations for SrTiO3 (100) Surface Structure [PDF]

, 2002
E. Heifets
openalex   +1 more source

Spin‐Split Edge States in Metal‐Supported Graphene Nanoislands Obtained by CVD

Advanced Materials, EarlyView.
Combining STM measurements and ab‐initio calculations, we show that zig‐zag edges in graphene nanoislands grown on Ni(111) by CVD retrieve their spin‐polarized edge states after intercalation of a few monolayers of Au. ABSTRACT Spin‐split states localized on zigzag edges have been predicted for different free‐standing graphene nanostructures.
Michele Gastaldo, Masoud Mansouri, Carlos Garcia‐Fernandez, Daniel Sánchez‐Portal, Aran Garcia‐Lekue, Gustavo Ceballos, Aitor Mugarza   +6 more
wiley   +1 more source

Flexoelectrically Induced Polar Topology in Twisted SrTiO3 Membranes

Advanced Materials, EarlyView.
Twisted SrTiO3 bilayers host polar vortices of flexoelectric origin, revealed through combined experiment and theory. By reconstructing polarization from the toroidal moment of strain gradients, the work establishes a 3D chiral state with broken inversion and mirror symmetries.
Isabel Tenreiro, Hugo Aramberri, Víctor Rouco, Gabriel Sánchez‐Santolino, Mariona Cabero, Fernando Gallego, David Sánchez‐Manzano, José M. González‐Calbet, Federico Mompeán, Mar García‐Hernández, Alberto Rivera‐Calzada, Jorge Íñiguez‐González, Carlos León, Jacobo Santamaría   +13 more
wiley   +1 more source