搜索结果: 1-15 共查到“化学物理学 Study”相关记录15条 . 查询时间(0.408 秒)
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....
Time-sliced Velocity Map Imaging Study on Photodissociation of Neopentyl Bromide and Tert-pentyl Bromide at 234 nm
Velocity map imaging Photodissociation dynamics Neopentyl bromide Tert-pentyl bromide
2012/4/5
We present a first velocity map imaging study on the 234 nm photodissociation dynamics of two carbon-chain branched alkyl bromides, neopentyl bromide (denoted as NPB) and tert-pentyl bromide (denoted ...
Theoretical Study on Raman Spectra of Aqueous Peroxynitric Acid
Aqueous peroxynitric acid Raman Theoretical study
2012/4/5
Using density functional theory and polarizable continuum models, we study the Raman spectra of aqueous peroxynitric acid. The calculated results indicate that the solvent effect has significant influ...
Simulated Annealing Study on Structures and Energetics of CO2 in Argon Clusters
Molecular structure van der Waals cluster Simulated annealing algorithm
2012/4/5
The minimum-energy configurations and energetic properties of the ArN-CO2 (N=1-19) van der Waals clusters were investigated by a simulated annealing algorithm. A newly de-veloped Ar-CO2 potential ener...
High Resolution Crossed Molecular Beams Study on the F+HD→DF+H Reaction at Collision Energy of 8.19-18.98 kJ/mol
F+HD→DF+H Crossed molecular beam Rydberg tagging
2012/4/5
The crossed beams scattering dynamics of the F+HD→DF+H reaction have been studied at collision energies ranging from 8.19 kJ/mol to 18.98 kJ/mol using the high resolution H-atom Rydberg tagging time-o...
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 ...
High Resolution Crossed Molecular Beams Study on the F+HD→HF+D Reaction at Collision Energy of 5.43?18.73 kJ/mol
F+HD→HF+D Crossed molecular beam Rydberg tagging Reactive reso-nance
2012/4/5
The dynamics of F+HD→HF+D reaction has been studied at ten collision energies rang-ing from 5.43 kJ/mol to 18.73 kJ/mol using high-resolution H/D atom Rydberg tagging time-of-flight method. Product vi...
First Principles Study of the Electronic and Magnetic Properties of Ce Doped SrMnO3
Colossal magnetoresistance Electronic structure First principles Perovskite
2012/4/5
The electronic and magnetic properties of Ce doped SrMnO3 have been investigated us-ing the pseudo-potential plane wave method within the generalized gradient approximation method by first principles....
Theoretical Study on First Hyperpolarizabilities of End-Capped Triply Branched Dendrimers
Dendritic chromophore Nonlinear optical Hyperpolarizability
2012/4/5
A series of end-capped triply branched dendritic chromophores have been studied by means of density functional theory calculations. It is found that the second order nonlinear optical properties of th...
Quasi-classical Trajectory Study of C+CD→C2+D at Different Collision Energy
Quasi-classical trajectory Stereodynamics calculation Polarization depen-dent generalized differential cross-section Stereodynamics
2012/4/5
Quasi-classical trajectory calculations have been employed to investigate the influence of collision energy on the stereodynamics of the title reaction C+CD→C2+D on the poten-tial energy surface of th...
Detailed study of dissipative quantum dynamics of K-2 attached to helium nanodroplets
K-2 helium nanodroplets
2011/9/9
We thoroughly investigate vibrational quantum dynamics of dimers attached to He droplets motivated by recent measurements with K2 [1]. For those femtosecond pump-probe experiments, crucial observed fe...
Theoretical Study on Impact of Single Water Molecule on OH+O3 Reaction
Ozone OH H2O Atmospheric chemistry Quantum chemical calculation
2012/4/5
Quantum chemical calculations are performed to study the reactions of OH and ozone with-out and with water to estimate whether the single water molecule can decrease the energy barrier of the OH radic...
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...
First-principles Study on the Electronic Structure of Novel Titanium Yttrium Mixed-metal Nitride Clusterfullerene
TiY2N@C80 Electronic structure Doping Chemical modification First-principles calculation
2012/4/5
We present a first-principles study on the geometric, vibrational and electronic properties of a novel Y-based non-scandium mixed-metal nitride clusterfullerene (TiY2N@C80). Theoretical results indica...
Ab initio Study of Hyperconjugative Effect on Electronic Wavefunctions of 2-chloroethanol
Ab initio Hydrogen bond Natural bond orbital Hyperconjugative effect Momentum distribution
2012/4/5
The electronic structure of five conformers of 2-chloroethanol was studied by ab initio cal-culations at B3LYP and MP2 levels of theory with aug-cc-pVTZ basis set. The existing hydrogen bond and hyper...