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Dispersion Corrected Hartree-Fock and Density Functional Theory for Organic Crystal Structure Prediction
2 Dispersion Corrected Density Functional Theory
2.2 Evaluation of Dispersion Corrected DFT
2.2.2 Structure of Tribenzotriquinazene (TBTQ)
3 Dispersion Corrected Hartree-Fock with Basis Set Error Corrections
3.1 Basis Set Error Corrections
3.2 Evaluation of Dispersion and Basis Set Corrected DFT and HF
General Computational Algorithms for Ab Initio Crystal Structure Prediction for Organic Molecules
1.1 Definition and Scope of the CSP Problem
1.2 Requirements for General CSP Methodologies
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