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Researchers Set New Bar For Water-Splitting,CO2-Splitting Techniques（图）
Researchers New Bar Water-Splitting CO2-Splitting Techniques
2017/9/19
We report iron-containing mixed-oxide nanocomposites as highly effective redox materials for thermochemical CO2-splitting and methane partial oxidation in a cyclic redox scheme, where methane was intr...
Domain Hierarchy of Protein Loop-Lock Structure (DHoPLLS): a server for decomposition of a protein structure on set of closed loops
Protein Loop-Lock Structure closed loops
2011/8/31
DHoPLLS (http://leah.haifa.ac.il/~skogan/Apache/mydata1/main.html) is a web server that identifies closed loops, which constitute a structural basis for the protein domain hierarchy. The server was cr...
用从头计算和DFT方法计算S-腺苷甲锍氨酸多重甲基化赖氨酸的反应机理. 气相中非催化反应的能垒比较低, 反应势能剖面类似于SN2反应, 而在电介质中, 反应能垒很高. 在B3LYP/6-31G*和ONIOM (MP2: B3LYP)水平, 研究了Rubisco大亚基甲基转移酶活性位点的三个残基催化转移甲基到赖氨酸反应的过程. 在ONIOM (MP2: B3LYP)水平, 预测的反应能垒为82.8 ...
Development of a New Set of Additive Parameters for the Estimation of Geometrical Distortion of Cycloalkanes from C-13 NMR Chemical Shifts
Additivity parameters C-13 NMR chemical shifts geometrical distortion cycloalkanes
2010/4/16
A previous model for the calculation of C-13 chemical shifts is modified by replacement of 3 parameters representing the p-character of carbon atom in cyclic systems with a single parameter aiming for...
East Model: Basis Set Expansion, Mode Coupling, and Irreducible Memory Kernels
East Model Basis Set Expansion Mode Coupling Irreducible Memory Kernels
2014/9/24
A matrix formalism defined in the complete dynamic phase space is developed to analyze spin relaxation in the East model and the dynamic slow-down of dissipative systems in general. The truncated basi...
The reorientational relaxation of molecular systems is important in many phenomenon and applications. In this paper, we explore the reorientational relaxation of a model Brownian rotor lattice system ...
Application of Quantitative Structure-Retention Relationships (QSRR) to a Set of Organic Bromo and Nitrile Derivatives
QSRR - Quantum mechanical molecular descriptors - Retention Index - Bromo and Nitrile Derivatives
2010/4/22
The retention times are studied for two sets of 1-bromo-2-aryiloxyetanes and 3- aryloxypropiononitriles derivatives by means of Quantitative Structure-Retention Relationships (QSRR}). Five quantum mec...