First-principles study of lead-free A<sub>3</sub>InX<sub>6</sub> (A = Rb, Cs; X = Cl, Br, I) defect -perovskites: structural, electronic, optical, and mechanical properties. [PDF]
RSC AdvRafiu R +7 more
europepmc +1 more source
Deciphering Surface-Localized Structure of Nanodiamonds. [PDF]
Nanomaterials (Basel)Ma L +8 more
europepmc +1 more source
Accelerating the Structure Exploration of Diverse Bi-Pt Nanoclusters via Physics-Informed Machine Learning Potential and Particle Swarm Optimization. [PDF]
ChemphyschemVangheluwe R +6 more
europepmc +1 more source
X-ray absorption spectroscopy of scandium oxide polymorphs. [PDF]
RSC AdvDuarte-Ruiz D +5 more
europepmc +1 more source
Machine Learning Approaches in Soft Matter Molecular Simulation and Materials Characterization: Challenges and Perspectives. [PDF]
ChempluschemVergadou N, Constantoudis V.
europepmc +1 more source
The Molecular Structures of Liquid and Glassy Nifedipine and Felodipine and Their Incorporation into PVP. [PDF]
Pharmaceuticals (Basel)Benmore CJ +9 more
europepmc +1 more source
A benchmark study of force fields implemented in CSD software. [PDF]
Struct ChemHunnisett LM, Sacchi P, Maloney AGP.
europepmc +1 more source
Uncertainty in the era of machine learning for atomistic modeling.
Digit DiscovGrasselli F +4 more
europepmc +1 more source
A semi-empirical interatomic potential for the Cu–Ti binary system [PDF]
Materials Science & Engineering A: Structural Materials: Properties, Microstructure and Processing, 2007 Abstract A semi-empirical atomic potential according to the second nearest-neighbor modified embedded-atom method, has been applied to obtain an interatomic potential for the Cu–Ti system based on the previously developed potentials for pure Cu and Ti.
Young-Min Kim, Byeong-Joo Lee
exaly +4 more sources