Results 141 to 150 of about 663,798 (288)
Design and Synthesis of D3R Bitopic Ligands with Flexible Secondary Binding Fragments: Radioligand Binding and Computational Chemistry Studies. [PDF]
Molecules, 2023 Tian GL +5 more
europepmc +1 more source
Synchrotron Radiation for Quantum Technology
Advanced Functional Materials, EarlyView.Materials and interfaces underpin quantum technologies, with synchrotron and FEL methods key to understanding and optimizing them. Advances span superconducting and semiconducting qubits, 2D materials, and topological systems, where strain, defects, and interfaces govern performance.
Oliver Rader +10 more
wiley +1 more source
ChemGraph as an agentic framework for computational chemistry workflows. [PDF]
Commun ChemPham TD, Tanikanti A, Keçeli M.
europepmc +1 more source
Tetra-tert-butyl-s-indacene is a Bond-Localized C2h Structure and a Challenge for Computational Chemistry. [PDF]
Angew Chem Int Ed Engl, 2023 Karas LJ +5 more
europepmc +1 more source
Enhancing Low‐Temperature Performance of Sodium‐Ion Batteries via Anion‐Solvent Interactions
Advanced Functional Materials, EarlyView.DOL is introduced into electrolytes as a co‐solvent, increasing slat solubility, ion conductivity, and the de‐solvent process, and forming an anion‐rich solvent shell due to its high interaction with anion. With the above virtues, the batteries using this electrolyte exhibit excellent cycling stability at low temperatures. Abstract Sodium‐ion batteries
Cheng Zheng +7 more
wiley +1 more source
Generative AI for computational chemistry: A roadmap to predicting emergent phenomena. [PDF]
Proc Natl Acad Sci U S ATiwary P +5 more
europepmc +1 more source
Emerging Trends of Computational Chemistry and Molecular Modeling in Froth Flotation: A Review. [PDF]
ACS Eng Au, 2023 Alizadeh Sahraei A +4 more
europepmc +1 more source