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Quantum mechanical calculations reveal the hidden states of enzyme active sites（图）
enzyme active sites Quantum mechanical
2014/11/20
Enzymes carry out fundamental biological processes such as photosynthesis, nitrogen fixation and respiration, with the help of clusters of metal atoms as “active” sites. But scientists lack basic info...
First-Principle Calculations for Thermodynamic Properties
of LiBC Under High Temperature and High Pressure
thermal expansion heat capacity compressibility
LiBC full-potential linearized muffin-tin orbital
2007/8/15
2006Vol.46No.3pp.573-576DOI:
First-Principle Calculations for Thermodynamic Properties
of LiBC Under High Temperature and High Pressure
LIU Zhong-Li, CHENG Yan, TAN Ni-Na, and GO...
Theoretical Calculations for Structural, Elastic and Thermodynamic
Properties of MgB2 under High Pressure
elastic constants thermodynamic properties full-potential
linearized muffin-tin orbital MgB2
2007/8/15
2006Vol.45No.3pp.558-564DOI:
Theoretical Calculations for Structural, Elastic and Thermodynamic
Properties of MgB2 under High Pressure
WANG Hai-Yan,1,2 CHENG Yan,1,2 CHEN Xiang-Ro...
The Density of States and Band Gap of Liquid Water by Sequential Monte Carlo/Quantum Mechanics Calculations
Liquid Water Sequential Monte Carlo/Quantum Mechanics Calculations DOS EG
2004/3/31
Electronic properties of liquid water were investigated by sequential Monte Carlo/Quantum mechanics calculations. The density of states (DOS) and HOMO-LUMO gap (EG) of liquid water have been determine...