41 results on '"Semiempirical methods"'
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2. Characterization of rotenoid stemonal by semiempirical methods and molecular docking
3. Binding free energies in the SAMPL6 octa-acid host–guest challenge calculated with MM and QM methods
4. A Study of the Terahertz Spectra of Crystalline Materials (Polyethylene, Poly(Vinylidene Fluoride) form II, and α-D-Glucose) Using NDDO Semiempirical Methods
5. Atomic orbitals revisited: generalized hydrogen-like basis sets for 2nd-row elements
6. Molecular Modeling of Ammonium, Calcium, Sulfur, and Sodium Lignosulphonates in Acid and Basic Aqueous Environments
7. An approach to creating a more realistic working model from a protein data bank entry
8. Performance assessment of semiempirical molecular orbital methods in the structural prediction of Sb(III) and Bi(III) complexes
9. Simulating the conditions for the formation of graphene and graphene nanowalls by semiempirical quantum chemical methods
10. Optimization of parameters for semiempirical methods VI: more modifications to the NDDO approximations and re-optimization of parameters
11. A UV study of the behavior of some benzaldehyde hydrazones in acid medium
12. Heteroassociates of singly- and doubly-charged anions of alizarin red S with the pinacyanol cation
13. Donor-acceptor complexes of dipyrrolylmethenes with boron trifluoride as intermediates in the synthesis of Bodipy
14. Assessment of semiempirical methods for the photoisomerisation of a protonated Schiff base
15. A fast method of large-scale serial semiempirical calculations of docking complexes
16. Comparison of algorithms for conical intersection optimisation using semiempirical methods
17. New generation of semiempirical methods of molecular modeling based on the theory of group functions
18. Quantum-chemical interpretation of cyclization and recyclization reactions. 27. Electrocyclization of phenyl derivatives and benzoannelated derivatives of 1,2,4-triazahexa-1,3,5-triene and 1,2,4-oxadiazahexa-1,3,5-triene
19. Aromatic λ3 heterocycles XIV. Fosfinine-ether macrocyclesheterocycles XIV. Fosfinine-ether macrocycles
20. An improved semiempirical method for hydrated systems
21. Optimization of parameters for semiempirical methods IV: extension of MNDO, AM1, and PM3 to more main group elements
22. QM/MM connection atoms for the multistate treatment of organic and biological molecules
23. Comparison of the accuracy of semiempirical and some DFT methods for predicting heats of formation
24. Adsorption of NO, NH3 and H2O on V2O5/TiO2 catalysts
25. Molecular crystals: the crystal field effect on molecular electronic structure
26. On the performance of semiempirical MO theory for dipole moments of dye molecules
27. Synthesis, X-ray Molecular Structure, and Semiempirical Calculations of a New Heteroarylpiperazine Derivative
28. Dioxin-/Furan-“Verbrennungsprofile” in Abgasen aus Hochtemperaturprozessen: Teil II: Annäherung an eine thermodynamisch kontrollierte Reaktionsvariante mittels semiempirischer Molekülorbital-Methode unter Nutzung des MOPAC-Programmpaketes
29. BFS simulation and experimental analysis of the effect of Ti additions on the structure of NiAl
30. An introduction to the BFS method and its use to model binary NiAl alloys
31. A method and program for mass quantum chemical calculations of protein—ligand docking complexes
32. Mechanism of action of aspartic proteinases: Application of transition-state analogue theory
33. Molecular structure of 2-Amino-5-(1-methyl-5-nitro-2-imidazolyl)-1,3,4-thiadiazol (Megazol) and related compounds: A concerted study using X-ray crystallography, molecular mechanics, and semiempirical methods
34. Bulk properties of Ni3Al (γ′) with Cu and Au additions
35. A MNDO study of carbon clusters with specifically fitted parameters
36. Calculations of the dipolar polarizability of hydrocarbon molecules with the use of semiempirical methods
37. Modelling of surfaces. 2. Metallic alloy surfaces using the BFS method
38. A new scaling procedure to correct semiempirical MEP and MEP-derived properties
39. Theoretical studies of [n]paracyclophanes and their valence isomers: II. Study of the reactions of benzene, [6]- and [7]paracyclophanes to their Dewar benzene and prismane isomers in the ground state
40. On the suitability of semiempirical calculations as sources of force field parameters
41. Interaction energy calculation scheme employing one-electron hamiltonian approximation for the evaluation of short-range interactions
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