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27 results on '"Semiempirical methods"'

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1. High‐throughput screening of spin states for transition metal complexes with spin‐polarized extended tight‐binding methods.

2. Conformational energies of microsolvated Na+ clusters with protic and aprotic solvents from GFNn‐xTB methods.

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3. IRMOF‐8: Theoretical evaluation of aluminum doping on hydrogen, methane, and hydrogen sulfide adsorption.

4. SQM/COSMO Scoring Function: Reliable Quantum‐Mechanical Tool for Sampling and Ranking in Structure‐Based Drug Design.

5. Semiempirical methods do Fukui functions: Unlocking a modeling framework for biosystems.

6. Description of halogen bonding in semiempirical quantum‐mechanical and self‐consistent charge density‐functional tight‐binding methods.

7. Semiempirical configuration interaction calculations for ru‐centered dyes*.

8. On the applicability of time-dependent density functional theory (TDDFT) and semiempirical methods to the computation of excited-state potential energy surfaces of perylene-based dye-aggregates.

9. Assessment of semiempirical enthalpy of formation in solution as an effective energy function to discriminate native-like structures in protein decoy sets.

10. Nucleic acid reactivity: Challenges for next-generation semiempirical quantum models.

11. Benzocaine Complexation with p-Sulfonic Acid Calix[ n]arene: Experimental (1H-NMR) and Theoretical Approaches.

12. Conductor-like screening model for relaxed excited states: Implementation in the semiempirical method MSINDO.

13. Docking between natural peroxides and heme group by parametric method 6.

14. Comparative semiempirical and DFT study of styrylnaphthalenes and styrylquinolines and their photocyclization products.

15. Search for new antimalarial compounds obtained from natural sources by molecular modeling.

16. New implementations of MRCI in semiempirical frameworks.

17. Multiple minima hypersurfaces studies of aluminosilicate hydration.

18. Inverse problems in quantum chemistry.

19. Boron-doped diamond: Investigation of the stability of surface-doping versus bulk-doping using cyclic cluster model calculations.

20. RM1: A reparameterization of AM1 for H, C, N, O, P, S, F, Cl, Br, and I.

21. Essential amino acids interacting with flavonoids: A theoretical approach.

22. The (100), (110), and (111) Cu surfaces revisited by the semiempirical LCAO method.

23. Investigation of NLO properties of substituted (M)-tetrathia-[7]-helicenes by semiempirical and DFT methods.

24. Front Cover: SQM/COSMO Scoring Function: Reliable Quantum‐Mechanical Tool for Sampling and Ranking in Structure‐Based Drug Design (ChemPlusChem 11/2020).

25. GPUs as boosters to analyze scalar and vector fields in quantum chemistry.

26. Modeling zinc‐oxygen coordination in histone deacetylase: A comparison of semiempirical methods performance.

27. Benzocaine complexation with p-sulfonic acid calix[n]arene: experimental ((1) H-NMR) and theoretical approaches.