Lv3
218 积分 2022-12-22 加入
Machine Learning Enhanced DFTB Method for Periodic Systems: Learning from Electronic Density of States
5小时前
已完结
Templated Nucleation of Clotrimazole and Ketoprofen on Polymer Substrates
5个月前
已完结
Pharmaceutical profiling and molecular dynamics simulations reveal crystallization effects in amorphous formulations
5个月前
已完结
Identification of Potential Photovoltaic Absorbers Based on First-Principles Spectroscopic Screening of Materials
9个月前
已完结
Comparison of Density-Functional Theory Dispersion Corrections for the DES15K Database
10个月前
已完结
Buckets Instead of Umbrellas for Enhanced Sampling and Free Energy Calculations
10个月前
已完结
Modeling Morphologies of Organic Crystals via Kinetic Monte Carlo Simulations: Centrosymmetric Growth Units
11个月前
已完结
ωB97X-3c: A composite range-separated hybrid DFT method with a molecule-optimized polarized valence double-ζ basis set
1年前
已完结
Revisiting the pseudo-supercritical path method: An improved formulation for the alchemical calculation of solid–liquid coexistence
1年前
已完结
An atom-in-molecule adaptive polarized valence single-ζ atomic orbital basis for electronic structure calculations
1年前
已完结
皖公网安备34019202002308
