Works matching DE "ATOMIC clusters"
Results: 382
Transition Metal Carbonitride MXenes Anchored with Pt Sub-Nanometer Clusters to Achieve High-Performance Hydrogen Evolution Reaction at All pH Range.
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- Nano-Micro Letters, 2025, v. 17, n. 1, p. 1, doi. 10.1007/s40820-025-01654-y
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Microscopic Carriers of Plasticity in Glassy Polystyrene.
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- Macromolecular Theory & Simulations, 2021, v. 30, n. 5, p. 1, doi. 10.1002/mats.202100021
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Testing Outlier Detection Algorithms for Identifying Early Stage Solute Clusters in Atom Probe Tomography.
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- Microscopy & Microanalysis, 2024, v. 30, n. 5, p. 853, doi. 10.1093/mam/ozae076
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Direct STEM Probing of Short-Range Order in Cation-Disordered Oxide Cathode.
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- Microscopy & Microanalysis, 2024, v. 30, p. 1, doi. 10.1093/mam/ozae044.873
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Understanding the Durability of Nanocatalysts in Energy Conversion by Advanced Electron Microscopy.
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- Microscopy & Microanalysis, 2024, v. 30, p. 1, doi. 10.1093/mam/ozae044.857
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Newton vs. Gibbs: Do We Need Full Dynamics to Simulate Field Evaporation in Atom Probe Tomography?
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- Microscopy & Microanalysis, 2024, v. 30, p. 1, doi. 10.1093/mam/ozae044.019
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Investigations into effect of tool rake angle on nanocutting process for Zr-based amorphous alloy by molecular dynamics simulation.
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- International Journal of Advanced Manufacturing Technology, 2023, v. 127, n. 1/2, p. 211, doi. 10.1007/s00170-023-11533-8
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Janus behavior of Au atoms interacting with fluorine.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2023, v. 142, n. 1, p. 1, doi. 10.1007/s00214-022-02946-x
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Effects of multi-atom doping into Pt<sub>13</sub> cluster using Ab initio method.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2022, v. 141, n. 10, p. 1, doi. 10.1007/s00214-022-02908-3
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The ethanol–metal interaction in bimetallic clusters of Pt and Rh.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2022, v. 141, n. 3, p. 1, doi. 10.1007/s00214-022-02877-7
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Taking the multiplicity inside the loop: active learning for structural and spin multiplicity elucidation of atomic clusters.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2021, v. 140, n. 8, p. 1, doi. 10.1007/s00214-021-02820-2
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A new active learning approach for global optimization of atomic clusters.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2021, v. 140, n. 6, p. 1, doi. 10.1007/s00214-021-02766-5
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Practical approach for beryllium atomic clusters: TD-DFT potential energy surfaces from equilibrium to dissociation for excited states of 2s → 2p.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2018, v. 137, n. 10, p. 1, doi. 10.1007/s00214-018-2324-y
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Chemical bonding analysis in boron clusters by means of localized orbitals according to the electron localization function topology.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2015, v. 134, n. 3, p. 1, doi. 10.1007/s00214-015-1627-5
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Unidirectional Kondo scattering in layered NbS<sub>2</sub>.
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- NPJ 2D Materials & Applications, 2021, v. 5, n. 1, p. 1, doi. 10.1038/s41699-021-00265-6
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Front Cover: Structure Matters – Direct In‐situ Observation of Cluster Nucleation at Atomic Scale in a Liquid Phase (2/2021).
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- ChemNanoMat, 2021, v. 7, n. 2, p. 100, doi. 10.1002/cnma.202100015
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The short-range order in liquid Al-Co-Sn alloys.
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- Physics & Chemistry of Liquids, 2022, v. 60, n. 4, p. 625, doi. 10.1080/00319104.2021.2025372
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Comparative analysis of the short-range order in Al-Ge-Ni and Al-Ge-Fe melts.
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- Physics & Chemistry of Liquids, 2021, v. 59, n. 6, p. 938, doi. 10.1080/00319104.2021.1888093
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Formation of short-range order in Al–Ge–Fe melts: influence of composition.
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- Physics & Chemistry of Liquids, 2020, v. 58, n. 1, p. 94, doi. 10.1080/00319104.2018.1550776
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Determination of the composition and content of pulsed cluster beams from time-of-flight mass spectra of cluster fragments.
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- JETP Letters, 2016, v. 104, n. 6, p. 425, doi. 10.1134/S0021364016180077
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Development of scalable and generalizable machine learned force field for polymers.
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- Scientific Reports, 2023, v. 13, n. 1, p. 1, doi. 10.1038/s41598-023-43804-5
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Modeling of surface phenomena of liquid Al–Ni alloys using molecular dynamics.
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- Scientific Reports, 2023, v. 13, n. 1, p. 1, doi. 10.1038/s41598-023-31844-w
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Probing the atomically diffuse interfaces in Pd@Pt core-shell nanoparticles in three dimensions.
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- Nature Communications, 2023, v. 14, n. 1, p. 1, doi. 10.1038/s41467-023-38536-z
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Dispersed surface Ru ensembles on MgO(111) for catalytic ammonia decomposition.
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- Nature Communications, 2023, v. 14, n. 1, p. 1, doi. 10.1038/s41467-023-36339-w
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IR SPECTRAL MANIFESTATION OF TIN IMPURITY SITES IN TITANIUM DIOXIDE.
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- Chemistry, Physics & Technology of Surface / Khimiya, Fizyka ta Tekhnologiya Poverhni, 2021, v. 12, n. 3, p. 184, doi. 10.15407/hftp12.03.184
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{[CuSn<sub>5</sub>Sb<sub>3</sub>]<sup>2−</sup>}<sub>2</sub>: A Dimer of Inhomogeneous Superatoms.
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- Angewandte Chemie International Edition, 2016, v. 55, n. 39, p. 11775, doi. 10.1002/anie.201603455
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Activation of Methane Promoted by Adsorption of CO on Mo<sub>2</sub>C<sub>2</sub><sup>−</sup> Cluster Anions.
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- Angewandte Chemie International Edition, 2016, v. 55, n. 19, p. 5760, doi. 10.1002/anie.201600618
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CO Oxidation Promoted by the Gold Dimer in Au<sub>2</sub>VO<sub>3</sub><sup>−</sup> and Au<sub>2</sub>VO<sub>4</sub><sup>−</sup> Clusters.
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- Angewandte Chemie International Edition, 2015, v. 54, n. 40, p. 11720, doi. 10.1002/anie.201505476
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Linking Deltahedral Zintl Clusters with Conjugated Organic Building Blocks: Synthesis and Characterization of the Zintl Triad [R-Ge<sub>9</sub>-CH=CH–CH=CH-Ge<sub>9</sub>-R]<sup>4−</sup>.
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- Angewandte Chemie International Edition, 2015, v. 54, n. 12, p. 3748, doi. 10.1002/anie.201410199
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[Ag<sub>21</sub>{S<sub>2</sub>P(O iPr)<sub>2</sub>}<sub>12</sub>]<sup>+</sup>: An Eight-Electron Superatom.
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- Angewandte Chemie International Edition, 2015, v. 54, n. 12, p. 3702, doi. 10.1002/anie.201410332
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Atomistic Simulation of the Lattice Properties of SnSe.
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- Semiconductors, 2022, v. 56, n. 3, p. 169, doi. 10.1134/S1063782622020051
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Max Planck researchers assemble metamaterial crystal formations that obey laws of quantum physics and allow exploration of the exotic nature of the microworld.
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- infocus Magazine, 2014, n. 36, p. 95
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Mesoscopic Rydberg-blockaded ensembles in the superatom regime and beyond.
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- Nature Physics, 2015, v. 11, n. 2, p. 157, doi. 10.1038/nphys3214
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Impurity effects on phase change in Lennard-Jones atomic clusters.
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- Journal of Chemical Sciences, 2023, v. 135, n. 2, p. 1, doi. 10.1007/s12039-023-02156-3
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CINCO DOCTORES EN CIENCIAS FÍSICAS, Y UNO EN CIENCIAS.
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- Revista Cubana de Física, 2019, v. 36, n. 1, p. 92
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Theory and Computer Simulation of Quantum NEMS Energy Storage in Materials.
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- International Journal of Nanoscience, 2015, v. 14, n. 1/2, p. -1, doi. 10.1142/S0219581X14600230
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Structure and Stability of Phosphorus Nanoclusters in a Wide Composition Range (P<sub>17</sub>–P<sub>220</sub>).
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- Journal of Structural Chemistry, 2024, v. 65, n. 2, p. 331, doi. 10.1134/S0022476624020112
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ELECTRON TRANSPORT THROUGH THE Mo<sub>6</sub>S<sub>8</sub> MOLECULE IN THE ELECTRODE–CLUSTER– ELECTRODE SYSTEM: EFFECT OF THE CLUSTER REMOTENESS AND ORIENTATION RELATIVE TO THE ELECTRODES.
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- Journal of Structural Chemistry, 2022, v. 63, n. 11, p. 1745, doi. 10.1134/S0022476622110038
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Feature engineering descriptors, transforms, and machine learning for grain boundaries and variable-sized atom clusters.
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- NPJ Computational Materials, 2025, v. 11, n. 1, p. 1, doi. 10.1038/s41524-024-01509-x
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From electrons to phase diagrams with machine learning potentials using pyiron based automated workflows.
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- NPJ Computational Materials, 2024, v. 10, n. 1, p. 1, doi. 10.1038/s41524-024-01441-0
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Geometries and Electronic Properties of Transition Metal Hafnium-Doped Boron Clusters: A Computational Investigation.
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- Polycyclic Aromatic Compounds, 2016, v. 36, n. 3, p. 252, doi. 10.1080/10406638.2014.970292
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A solid-phase mechanism of shock-wave formation of dust particles of heavy metals.
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- Technical Physics Letters, 2016, v. 42, n. 8, p. 804, doi. 10.1134/S1063785016080125
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Neutral cluster size and fragmentation during ion sputtering of solids.
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- Technical Physics Letters, 2015, v. 41, n. 8, p. 771, doi. 10.1134/S106378501508026X
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Electronic State of Arsenic endo-Atom and Indices of Interatomic Bonds in [As@Ni<sub>12</sub>As<sub>20</sub>]<sup>3–/0</sup>, As<sub>20</sub>, Ni<sub>12</sub>As<sub>20</sub>, As@C<sub>60</sub>, and As@C<sub>70</sub> Clusters.
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- Russian Journal of General Chemistry, 2023, v. 93, n. 2, p. 369, doi. 10.1134/S1070363223020196
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Impact of Boron Atom Clustering on the Electronic Structure of (B,In)N Alloys.
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- Physica Status Solidi (B), 2024, v. 261, n. 11, p. 1, doi. 10.1002/pssb.202400016
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Formation of nanoscale phases during rapid solidification of Al–Cu–Si alloys.
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- Applied Nanoscience, 2023, v. 13, n. 11, p. 7335, doi. 10.1007/s13204-023-02913-3
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First-Principles Calculations of P-B Co-Doped Cluster N-Type Diamond.
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- Crystals (2073-4352), 2024, v. 14, n. 5, p. 467, doi. 10.3390/cryst14050467
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The Structural and Electronic Properties of the Ag 5 Atomic Quantum Cluster Interacting with CO 2 , CH 4 , and H 2 O Molecules.
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- Crystals (2073-4352), 2023, v. 13, n. 12, p. 1691, doi. 10.3390/cryst13121691
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Effect of Melt Superheating Treatment on the Microstructures and Purity of a Directionally Solidified Superalloy.
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- Crystals (2073-4352), 2023, v. 13, n. 12, p. 1632, doi. 10.3390/cryst13121632
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Defective Graphene Effects on Primary Displacement Damage and He Diffusion at a Ni–Graphene Interface: Molecular Dynamics Simulations.
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- Crystals (2073-4352), 2023, v. 13, n. 2, p. 198, doi. 10.3390/cryst13020198
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