24 results on '"Quantum theory -- Usage"'
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2. Combined QM/MM and classical molecular dynamics study of [Ru[(bpy).sub.3].sup.2+] in water
3. Structure and dynamics of the chromate ion in aqueous solution: an ab initio QMCF-MD simulation
4. Quantum mechanical/molecular mechanical molecular dynamics simulation of wild-type and seven mutants of CpNagJ in complex with PUGNAc
5. Computational modeling of carbohydrate-recognition process in E-selectin complex: structural mapping of sialyl Lewis X onto ab initio QM/MM free energy surface
6. QM/MM Study on the catalytic mechanism of cellulose hydrolysis catalyzed by cellulase Cel5A from Acidothermus cellulolyticus
7. Vibrational resonances and CuB displacement controlled by proton motion in cytochrome c oxidase
8. Molecular dynamics and quantum mechanics of RNA: conformational and chemical change we can believe in
9. Fluorine in protein environments: a QM and MD study
10. Further insights into the environmental effects on the computed hyperfine coupling constants of nitroxides in aqueous solution
11. Structure and dynamics of the [U[O.sub.2].sup.2+] ion in aqueous solution: an ab initio QMCF MD study
12. Charge mobility and transport behavior in the ordered and disordered states of the regioregular poly(3-hexylthiophene)
13. Raman spectroscopy and cage occupancy of hydrogen clathrate hydrate from first-principle calculations
14. Revisiting the hydration of Pb(II): a QMCF MD approach
15. Active site cysteine is protonated in the PAD4 Michaelis complex: evidence from Born-Oppenheimer ab initio QM/MM molecular dynamics simulations
16. Computational vibrational spectroscopy of peptides and proteins in one and two dimensions
17. QM/MM study of the second proton transfer in the catalytic cycle of the D251N mutant of cytochrome P450cam
18. Alkyl chain size effects on liquid phase properties of 1-alkyl-3-methylimidazolium tetrachloroaluminate ionic liquids-A microscopic point of view from computational chemistry
19. Structure and dynamics of the [U.sup.4+] ion in aqueous solution: an ab initio quantum mechanical charge field molecular dynamics study
20. Stability and electronic properties of small boron nitride nanotubes
21. Theoretical investigation on the stability of ionic formic acid clusters
22. Electronic properties of zigzag and armchair carbon nanotubes under uniaxial strain
23. A theoretical study of the charge transfer behavior of the highly regioregular poly-3-hexylthiophene in the ordered state
24. QM-FE and molecular dynamics on catechol omichron-methyltransferase: free energy of activation in the enzyme and in aqueous solution and regioselectivity of the enzyme-catalyzed reaction
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