Results 141 to 150 of about 71,384 (267)

Comparing the Latent Features of Universal Machine‐Learning Interatomic Potentials

Advanced Intelligent Systems, EarlyView.
This study quantitatively assesses how universal machine‐learning interatomic potentials encode the chemical space into latent features, showing unique model‐specific representations with high cross‐model reconstruction errors. It explores how training datasets, protocols, and targets affect these encodings.
Sofiia Chorna, Davide Tisi, Cesare Malosso, Wei Bin How, Michele Ceriotti, Sanggyu Chong   +5 more
wiley   +1 more source

First Principles Rovibronic Absorption Spectra of HF Molecule. [PDF]

J Comput Chem
Abu El Kher N, Shibli M, Korek M, Yurchenko SN, Tennyson J, El-Kork N.   +5 more
europepmc   +1 more source

Anomalous Sodium Insertion in Highly Oriented Graphite: Thermodynamics, Kinetics and Evidence for Two‐Sided Intercalation

Angewandte Chemie, EarlyView.
Sketch for chemical Na bilayer (a) aggregation to higher aggregates (b), resulting in loss of space charge zones. The electrons compensating for the Na+ are partly in the space charge layers and partly in‐between the Na‐layers. ABSTRACT The difficult intercalation of sodium (Na) into graphite is studied by systematic and long‐time investigations (of up
Chuanhai Gan, Chuanlian Xiao, Hongguang Wang, Peter A. van Aken, Rotraut Merkle, Sebastian Bette, Bettina V. Lotsch, Joachim Maier   +7 more
wiley   +2 more sources

The fine effects of high magnetic fields on hyperfine shifts. [PDF]

Chem Sci
Fiorucci L, Lang L, Tierney DL, Botta M, Parigi G, Luchinat C, Ravera E.   +6 more
europepmc   +1 more source

Kontrolle heterogener Katalyse mittels Unter‐Oberflächen‐Sauerstoff

Angewandte Chemie, EarlyView.
Während der CO‐Oxidation auf Rhodiumoberflächen wird die Reaktionsdynamik in der Gegenwart von Unter‐Oberflächen‐Sauerstoff (Osub) deutlich verändert. Unter‐Oberflächen‐Sauerstoff stabilisiert vorübergehend durch Oberflächenreaktionen gebildetes physisorbiertes CO2, was diesem ermöglicht, vorübergehend zu binden und mit der Oberfläche zu thermalisieren.
Arved C. Dorst, Zhikai Jiang, Maxwell Gillum, Rasika E. A. Dissanayake, Bin Jiang, Daniel R. Killelea, Tim Schäfer   +6 more
wiley   +1 more source

The path to room-temperature superconductivity: A programmatic approach. [PDF]

Proc Natl Acad Sci U S A
Prasankumar RP, Julian M, Hutcheon M, Heil C, Deng L, Basov D, Chu CW, Comin R, Kim P, Meredig B, Pickard C, E Pickett W, Strobel T, Wolf S, Zurek E, Myhrvold N.   +15 more
europepmc   +1 more source

Anharmonic effects on the dynamical stability of Ce-Co-Cu intermetallic ternary compounds. [PDF]

RSC Adv
Tee WS, Xia W, Flint R, Wang CZ.
europepmc   +1 more source

Spectroscopy and Dipole Moment of the Molecule C13H20BeLi2SeSi Via Quantum Chemistry using Ab Initio, Hartree-Fock Method in the Base Set CC-Pvtz and 6-311G**(3df, 3pd) [PDF]

Archives of Organic and Inorganic Chemical Sciences, 2018
openaire   +1 more source

Quantum chemistry - from the first steps to linear-scaling electronic structure methods. [PDF]

Pure Appl Chem
Graf D, Drontschenko V, Stan-Bernhardt A, Ochsenfeld C.   +3 more
europepmc   +1 more source

A reflection on modelling and examination of paramagnetic molecules for magnetic storage and molecular spintronics. [PDF]

Chem Sci
Atanasov M, Rao SV, Neese F.
europepmc   +1 more source