Results 131 to 140 of about 8,521,646 (245)
Learning Work Function via Implicit Reasoning on Electrostatic Potential Landscapes
Advanced Science, EarlyView.StructPot‐CLR establishes a cross‐modal contrastive learning framework that aligns the crystal structures of 2D materials with plane‐averaged electrostatic potential landscapes for physically informed work‐function prediction. The model achieves an MAE of 0.265 eV and an R2 of 0.902 on the held‐out test set while accurately preserving key morphological
Haoyu Wan, Yue Wu, Tianhao Su, Deng Pan
wiley +1 more source
Modified Embedded-Atom Interatomic Potential Parameters of the Ti-Cr Binary and Ti-Cr-N Ternary Systems. [PDF]
Front Chem, 2021 Ding S, Li Y, Luo Y, Wu Z, Wang X.
europepmc +1 more source
An evaluation of model potential and pseudopotential methods for the calculation of interatomic potentials [PDF]
, 1991 This thesis presents an evaluation of the model potential and pseudopotential methods for the calculation of atom-atom interaction curves. At University College London, Peach has computed interatomic potential curves for several alkali-rare gas pairs ...
Mason, CR
core
Advanced Science, EarlyView.A multimodal fusion framework integrating sequence, atomic, and fragment representations captures drug–target interactions across multiple scales. The model delivers strong predictive performance and enables efficient virtual screening. Applied to hematopoietic progenitor kinase 1 (HPK1), it identifies structurally diverse inhibitors with nanomolar ...
Shuo Liu +7 more
wiley +1 more source
Construction of Al-Mg-Zn Interatomic Potential and the Prediction of Favored Glass Formation Compositions and Associated Driving Forces. [PDF]
Materials (Basel), 2022 Cai B, Li J, Lai W, Liu J, Liu B.
europepmc +1 more source
Advanced Science, EarlyView.Ni‐intercalated graphene on SiC is achieved through a scalable colloidal nanoparticle deposition route. 2D heterostructures show preserved graphene band structure, stable under ambient conditions, and robust interfacial magnetism. Intercalated 2D Ni represents a promising candidate for next‐generation spintronic devices and is a scalable pathway to ...
Ylea Vlamidis +7 more
wiley +1 more source
Atomistic Kinetics of Dislocation‐Mediated Grain Growth in Monolayer MoS2
Advanced Science, EarlyView.Atomic‐resolution in‐situ heating microscopy directly visualizes dislocation‐mediated grain boundary migration and grain growth in monolayer MoS2. Mobile grain boundaries migrate through collective motion of Mo 5|7 dislocations, whereas S 5|7 defects remain largely immobile.
Chang‐Won Choi +11 more
wiley +1 more source
Advanced Science, EarlyView.In GdMn2O5, sublattice‐resolved EXAFS and diffraction analysis reveal pronounced spin‐phonon coupling and an unexpected opposing pressure response: the Mn‐driven Néel temperature slightly decreases while the Gd‐sublattice ordering temperature rises under pressures up to 0.86 GPa.
Romualdo S. Silva Jr. +9 more
wiley +1 more source
Advanced Science, EarlyView.Non‐canonical amino acids (ncAAs) enhance peptide therapeutics but remain difficult to model computationally. SinCAA, a similarity‐enhanced pretraining framework, jointly optimizes contrastive learning guided by a novel conformational similarity metric with masked node reconstruction, capturing both functional relationships and chemical identity of ...
Chencheng Xu +8 more
wiley +1 more source
Advanced Science, EarlyView.This work designed an injectable metal‐drug supramolecular condensate formed from hafnium ions and alendronate (Hf‐ALN) and loaded with the COX‐2 inhibitor celecoxib (CXB) for synergistic radioimmunotherapy of postoperative osteosarcoma. Mechanistically, upon X‐ray irradiation, Hf enhances radiation energy deposition, ROS generation, and DNA damage ...
Tianhua Xiao +12 more
wiley +1 more source