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Approximate L-State Solution of the Rotating Trigonometric P鰏chl-Teller Potential
Schrodinger equation trigonometric Poschl-Teller (PT) potential Kratzer potential Nikiforov-Uvarov method
2012/5/28
The trigonometric P\"oschl-Teller (PT) potential describes the diatomic molecular vibration. We have obtained the approximate solutions of the radial Schr\"odinger equation (SE) for the rotating trigo...
Nonadiabatic Dynamics in Open Quantum-Classical Systems: Forward-Backward Trajectory Solution
Nonadiabatic Dynamics Open Quantum-Classical Systems Forward-Backward Trajectory Solution Chemical Physics
2012/5/29
A new approximate solution to the quantum-classical Liouville equation is derived starting from the formal solution of this equation in forward-backward form. The time evolution of a mixed quantum-cla...
Photoisomerisation of trans-stilbene in solution may be directly assisted by solvent collisions
Photoisomerisation of trans-stilbene solution assisted solvent collisions Chemical Physics
2012/4/20
Gas phase thermal isomerization rates of trans-stilbene obey the Arrhenius law at T~300 K, indicating that intramolecular vibrational redistribution (IVR) is complete or not restrictive for the reacti...
Multiscale QM/MM Molecular Dynamics Study on the First Steps of Guanine-Damage by Free Hydroxyl Radicals in Solution
Multiscale QM/MM Molecular Dynamics Study First Steps Guanine-Damage Free Hydroxyl Radicals Solution
2012/2/29
Understanding the damage of DNA bases from hydrogen abstraction by free OH radicals is of particular importance to reveal the effect of hydroxyl radicals produced by the secondary effect of radiation....
All-atom Molecular Dynamics Simulationsand NMR Spectroscopy Study on Interactions and Structures in N-Glycylglycine Aqueous Solution
All-atom simulation Temperature-dependent NMR N-glycylglycine aqueous solution Hydrogen bond
2012/4/5
All-atom molecular dynamics (MD) simulation and the NMR spectra are used to investi-gate the interactions in N-glycylglycine aqueous solution. Different types of atoms exhibit different capability in ...
Inclusion Complex of β-cyclodextrin with CTAB in Aqueous Solution
Cetyltrimethylammonium bromide KBr β-cyclodextrin Viscosity
2012/4/5
Cetyltrimethylammonium bromide (CTAB)/potassium bromide (KBr) micellar system has been used as a viscosity probe to study the inclusion complexation between β-cyclodextrin (β-CD) and CTAB. Viscosity m...
XAFS Study of Coordination Structure of Cu(L-His)2 in Solution
X-ray absorption fine structure Coordination structure Copper Histidine Chemical modification pH
2012/4/5
Multiple coordination modes are present in the CuII-histidine complex in solution and the copper coordination environment varies with pH. In this work, we have investigated the coordination geometry o...
Sol-gel Transition of Methylcellulose Solution in the Coexistence of Hexadecyltrimethylammonium Bromide and Sodium Chloride
Sol-gel transition Methylcellulose NaCl HTAB
2012/4/5
The sol-gel transition of methylcellulose (MC) solution in the presence of NaCl and hexade-cyltrimethylammonium bromide (HTAB), together with MC/NaCl solution in the presence of HTAB and MC/HATB solut...
On the Conformational Properties of Amylose and Cellulose Oligomers in Solution
Molecular dynamics Cellulose Oligomers Amylose
2009/9/4
Molecular dynamics (MD) simulations were used to monitor the stability and conformation of double-stranded and single-stranded amyloses and single-stranded cellulose oligomers containing 9 sugar moiet...