Lv7
4900 积分 2022-06-02 加入
Linear scaling electronic structure methods
23小时前
待确认
Using Implicit Solvent in Ab Initio Electrochemical Modeling: Investigating Li+/Li Electrochemistry at a Li/Solvent Interface
15天前
已完结
Redox potentials and pKa for benzoquinone from density functional theory based molecular dynamics
16天前
已完结
The Significance of Parameters in Charge Equilibration Models
1个月前
已完结
Assessment of Atomic Charge Models for Gas-Phase Computations on Polypeptides
1个月前
已完结
Dielectric properties of solids in the regular and split-charge equilibration formalisms
1个月前
已完结
Origin and control of superlinear polarizability scaling in chemical potential equalization methods
1个月前
已完结
QTPIE: Charge transfer with polarization current equalization. A fluctuating charge model with correct asymptotics
1个月前
已完结
A generalization of the charge equilibration method for nonmetallic materials
1个月前
已完结
Electrical response in chemical potential equalization schemes
1个月前
已完结
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