112 results on '"Csonka, Gábor"'
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2. Features of the interactions between the methyl-CpG motif and the arginine residues on the surface of MBD proteins
3. Unified picture for the conformation and stabilization of the O-glycosidic linkage in glycopeptide model structures
4. Conformational analysis of cellobiose by electronic structure theories
5. Comparison of different force fields for the study of disaccharides
6. Hydroxyl orientations in cellobiose and other polyhydroxyl compounds: modeling versus experiment
7. The performance of the rapid estimation of basis set error and correlation energy from partial charges method on new molecules of the G3/99 test set
8. Accurate thermochemistry from corrected Hartree–Fock results: rapid estimation of nearly experimental quality total energy using the small 6-31G(d) basis set
9. Fluorinated cellobiose and maltose as stand-ins for energy surface calculations
10. The photoelectron spectrum and conformation of phenylphosphine and phenylarsine
11. Organizing atomic partial charges into a database
12. A simple but fully nonlocal correction to the random phase approximation.
13. Diminished gradient dependence of density functionals: Constraint satisfaction and self-interaction correction.
14. Density functionals that are one- and two- are not always many-electron self-interaction-free, as shown for H2+, He2+, LiH+, and Ne2+.
15. Spurious fractional charge on dissociated atoms: Pervasive and resilient self-interaction error of common density functionals.
16. Scaling down the Perdew-Zunger self-interaction correction in many-electron regions.
17. Prescription for the design and selection of density functional approximations: More constraint satisfaction with fewer fits.
18. New development in RECEP (rapid estimation of correlation energy from partial charges) method
19. Implicit zero-point vibrational energy and thermal corrections in rapid estimation of enthalpies of formation from Hartree-Fock total energies
20. Why Density Functionals Should Not Be Judged Primarily by Atomization Energies.
21. Estimation, Computation, and Experimental Correction of Molecular Zero-Point Vibrational Energies.
22. Energies of organic molecules and atoms in density functional theory.
23. Ab Initio Conformational Space Study of Model Compounds of O-Glycosides of Serine Diamide.
24. Fitting atomic correlation parameters for RECEP (rapid estimation of correlation energy from partial charges) method to estimate molecular correlation energies within chemical accuracy.
25. Relative stability and structure of dihydro-1,2,4-triazines: A theoretical study.
26. Vibrational analysis of TeCl4. II. A Hartree-Fock, MP2, and density functional study.
27. The neglect of diatomic differential overlap ( NDDO) fragment self-consistent field method for the treatment of very large covalent systems.
28. Comparison of ab initio and density functional methods for vibrational analysis of TeCl4.
29. Quantum mechanical/molecular mechanical self-consistent Madelung potential method for treatment of polar molecular crystals.
30. Simple tests for density functional methods.
31. Theoretical study of intramolecular hydrogen bonding and molecular geometry of 2-trifluoromethylphenol.
32. The structure of 1-chlorosilatrane: An ab initio molecular orbital and a density functional theory study.
33. Structure of disiloxane: A semiempirical and Post-Hartree-Fock study.
34. Density functionals that are one- and two- are not always many-electron self-interaction-free, as shown for H2+, He2+, LiH+, and Ne2+.
35. Structure of disiloxane: Semiempirical and post-Hartree-Fock study.
36. Ab initio prediction of gas phase molecular structure of 1-chlorsilatrane.
37. Accurate prediction of enthalpies of formation by least computational effort.
38. Monte Carlo simulation of amorphous systems with the fragment self-consistent field method
39. The conformational space of selected aldo-pyrano-hexoses
40. The origin of the problems with the PM3 core repulsion function
41. Prediction of geometrical parameters for silatranes: an ab initio molecular orbital and density functional theory study
42. Wavenumbers and intensities of the fundamental vibrational modes of HNSi and DNSi from quantum-chemical computations
43. Flexible ab initio geometry of methylamine and its internal rotation
44. Vibrational properties of C 20 isomers, a semi-empirical study
45. Density functional conformational analysis of 1,2-ethanediol
46. Ab initio and DFT investigations of intramolecular hydrogen bonding in 1,2-ethanediol
47. Relative stability of 1C 4 and 4C 1 chair forms of β- d-glucose: a density functional study
48. Density functional and post Hartree-Fock equilibrium geometries, potential energy surface and vibrational frequencies for methylamine
49. Ab initio study of the energy hypersurface of uneven sulfuranes: Dissociation of HCl from Cl-SH (OH)-Cl
50. Density functional study of the equilibrium geometry and Si-O-Si potential energy curve of disiloxane
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