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C&EN4d
Effect of pH and Molecular Length on the Structure and Dynamics of Short Poly(acrylic acid) in Dilute Solution: Detailed Molecular Dynamics Study - ACS Publications
Long MD simulations are carried out using a detailed all-atom force field to investigate the effect of pH or, equivalently, degree of ionization α – (= 0, 50, 100%) and degree of polymerization N (= ...
C&EN5d
Hybrid-DFT Study on Electronic Structures of the Active Site of Sweet Potato Purple Acid Phosphatase: The Origin of Stronger Antiferromagnetic Couplings than Other Purple Acid ...
The electronic structure and magnetic interactions of the active site of sweet potato purple acid phosphatase (PAP) were investigated by using UHF, pure DFT (UBLYP), and hybrid DFT methods (UB3LYP and ...