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4890 积分 2023-05-04 加入
XtalOpt version 14: Variable-composition crystal structure search for functional materials through Pareto optimization
15天前
已完结
Extending nonlocal kinetic energy density functionals to isolated systems via a density-functional-dependent kernel
27天前
已完结
Extending nonlocal kinetic energy density functionals to isolated systems via a density-functional-dependent kernel
28天前
已关闭
Bridging machine learning and COSMO-SAC for accurate prediction of infinite dilute activity coefficients of binary mixtures
28天前
已完结
Auto-QChem: an automated workflow for the generation and storage of DFT calculations for organic molecules
1个月前
已完结
Universal interatomic potentials shine in finding crystal structures
1个月前
已完结
Self-regulated facet stability during solution growth of perovskite crystals
1个月前
已完结
Molecular Dynamics Insights into CaF2 Single Crystal Growth Using Neuroevolution Potentials
1个月前
已完结
Prediction of viscosity of magnesium chloride solution: molecular dynamics insights into ion clustering and transport properties
1个月前
已完结
Visualization Analysis of Weak Interactions in Chemical Systems
1个月前
已完结
Correction to “Journey of Methionine Adenosyltransferase 2A Inhibitors: From Bench to Advanced Clinical Trials”
1个月前
已采纳
Discovery of Potent, Selective, CNS-Penetrant Macrocyclic LRRK2 Inhibitors for the Treatment of Parkinson’s Disease
1个月前
已采纳
Discovery of Potent, Selective, CNS-Penetrant Macrocyclic LRRK2 Inhibitors for the Treatment of Parkinson’s Disease
1个月前
已采纳
Rational Design of Broad-Spectrum Non-Nucleoside Reverse Transcriptase Inhibitors via Pharmacophore-Oriented Generative Artificial Intelligence
1个月前
已采纳
Discovery of Novel Disubstituted l -Prolinamide Derivatives as Selective PI3Kα Inhibitors for Anticancer Therapy
1个月前
已采纳
Stapled Peptides
1个月前
已采纳
Zwitterionic Manganese(III) Porphyrin as a Superoxide Dismutase Mimetic and MRI Contrast Agent
1个月前
已采纳
Morphological Control and Formation Kinetics of Polymer-Induced Self-Assembly in Binary Mixed Solvents
1个月前
已采纳
Enhanced Exciton Coherence Time and Correlation with Probability of Absorption of Classical and Entangled Light in Quantum-Confined Systems
1个月前
已采纳
Enhanced Hydrogen Evolution Using β-MnO2 Monolayer on Ni Electrode with Engineered Oxygen Vacancies
1个月前
已采纳
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