26 results on '"Jurecka, Petr"'
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2. True stabilization energies for the optimal planar hydrogen-bonded and stacked structures of guanine...cytosine, adenine...thymine and their 9- and 1-methyl derivatives: complete basis set calculations at the MP2 and CCSD(T) levels and comparison with experiment
3. Complex formation between 1-chloro-4-(trifluoromethyl)benzene (guest) and 4- tert-butylcalix[4]arenes (host) distally substituted with phosphonic acid or phosphonic ester groups at the lower rim
4. Stabilization and structure calculations for noncovalent interactions in extended molecular systems based on wave function and density functional theories
5. Spectroscopic and theoretical insights into sequence effects of aminofluorene-induced conformational heterogeneity and nucleotide excision repair
6. Model of peptide bond-aromatic ring interaction: correlation ab initio quantum chemical study
7. Resolution of identity density functional theory augmented with an empirical dispersion term (RI-DFT-D): A promising tool for studying isolated small peptides
8. Potential energy surface of the cytosine dimer: MP2 complete basis set limit interaction energies, CCSD(T) correction term, and comparison with the AMBER force field
9. Adsorption of Small Organic Molecules on Graphene.
10. On the convergence of the ( ΔECCSD(T)− ΔEMP2) term for complexes with multiple H-bonds
11. ChemInform Abstract: Bis(methylphosphonic acid) Derivatives of 1,4,8,11-Tetraazacyclotetradecane (Cyclam). Synthesis, Crystal and Molecular Structures, and Solution Properties.
12. Large-scale compensation of errors in pairwise-additive empirical force fields: comparison of AMBER intermolecular terms with rigorous DFT-SAPT calculations.
13. On the reliability of the AMBER force field and its empirical dispersion contribution for the description of noncovalent complexes.
14. Reference MP2/CBS and CCSD(T) quantum-chemical calculations on stacked adenine dimers. Comparison with DFT-D, MP2.5, SCS(MI)-MP2, M06-2X, CBS(SCS-D) and force field descriptions.
15. Theoretical studies of RNA catalysis: hybrid QM/MM methods and their comparison with MD and QM.
16. Density functional theory-symmetry adapted perturbation treatment energy decomposition of nucleic acid base pairs taken from DNA crystal geometry.
17. Density-functional, density-functional tight-binding, and wave function calculations on biomolecular systems.
18. Understanding of assembly phenomena by aromatic-aromatic interactions: benzene dimer and the substituted systems.
19. Stabilisation energy of C(6)H(6)...C(6)X(6) (X = F, Cl, Br, I, CN) complexes: complete basis set limit calculations at MP2 and CCSD(T) levels.
20. Density functional theory augmented with an empirical dispersion term. Interaction energies and geometries of 80 noncovalent complexes compared with ab initio quantum mechanics calculations.
21. Benchmark database of accurate (MP2 and CCSD(T) complete basis set limit) interaction energies of small model complexes, DNA base pairs, and amino acid pairs.
22. Nature of base stacking: reference quantum-chemical stacking energies in ten unique B-DNA base-pair steps.
23. Are the hydrogen bonds of RNA (AU) stronger than those of DNA (AT)? A quantum mechanics study.
24. On geometries of stacked and H-bonded nucleic acid base pairs determined at various DFT, MP2, and CCSD(T) levels up to the CCSD(T)/complete basis set limit level.
25. On differences between hydrogen bonding and improper blue-shifting hydrogen bonding.
26. Stabilization energies of the hydrogen-bonded and stacked structures of nucleic acid base pairs in the crystal geometries of CG, AT, and AC DNA steps and in the NMR geometry of the 5'-d(GCGAAGC)-3' hairpin: Complete basis set calculations at the MP2 and CCSD(T) levels.
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